2021-12-19T05:11:04,503 Created temporary directory: /tmp/pip-ephem-wheel-cache-ge1jdgqy 2021-12-19T05:11:04,509 Created temporary directory: /tmp/pip-req-tracker-lqg501j_ 2021-12-19T05:11:04,510 Initialized build tracking at /tmp/pip-req-tracker-lqg501j_ 2021-12-19T05:11:04,510 Created build tracker: /tmp/pip-req-tracker-lqg501j_ 2021-12-19T05:11:04,511 Entered build tracker: /tmp/pip-req-tracker-lqg501j_ 2021-12-19T05:11:04,512 Created temporary directory: /tmp/pip-wheel-oukfl4kj 2021-12-19T05:11:04,580 Looking in indexes: https://pypi.org/simple, https://www.piwheels.org/simple 2021-12-19T05:11:04,583 2 location(s) to search for versions of pele-platform: 2021-12-19T05:11:04,583 * https://pypi.org/simple/pele-platform/ 2021-12-19T05:11:04,583 * https://www.piwheels.org/simple/pele-platform/ 2021-12-19T05:11:04,584 Fetching project page and analyzing links: https://pypi.org/simple/pele-platform/ 2021-12-19T05:11:04,586 Getting page https://pypi.org/simple/pele-platform/ 2021-12-19T05:11:04,591 Found index url https://pypi.org/simple 2021-12-19T05:11:04,957 Found link https://files.pythonhosted.org/packages/f0/ac/9497572d7da4e501c8dddc3be3fa338744dbc27b67eb09275b8375fae2fd/pele_platform-1.0.0.1.tar.gz#sha256=e3c8bde654fe3d249714c4ddb1d3471944752f6840a6bcf4b399a3466931b838 (from https://pypi.org/simple/pele-platform/), version: 1.0.0.1 2021-12-19T05:11:04,958 Found link https://files.pythonhosted.org/packages/79/a0/d1b4b9269c3fe9dd2edc878a2dec9d3f4e7701cc932272169f44a025c2a9/pele_platform-1.0.0.2.tar.gz#sha256=919f487c943e6e71a8d82e56dac3051605ffdc6a680d168b5233cea95c9e4701 (from https://pypi.org/simple/pele-platform/), version: 1.0.0.2 2021-12-19T05:11:04,959 Found link https://files.pythonhosted.org/packages/a3/56/3cc9eb3b0ecf0943c4f4eb5b0729cd54906290f84dc4cfb230ad69ce99c6/pele_platform-1.0.0.3.tar.gz#sha256=ea4f3df0aeb65812e72eb9b24605146a7afeeb7f89ce7f769058c2e894654239 (from https://pypi.org/simple/pele-platform/), version: 1.0.0.3 2021-12-19T05:11:04,960 Found link https://files.pythonhosted.org/packages/d0/6d/1ac79163749b10c7f694dde1db24063d4e2f57bcf365db1b8cfa1b9f7f57/pele_platform-1.1.0.tar.gz#sha256=25a644fc27c0c364bfece9addd278a74a5a7ea5f4ab40b31fa8cd961e7485a65 (from https://pypi.org/simple/pele-platform/), version: 1.1.0 2021-12-19T05:11:04,961 Found link https://files.pythonhosted.org/packages/fd/15/306ea35b1d4be507caf1613d05fc16c076f070c2a16e6283a331695fcb5e/pele_platform-1.2.0.tar.gz#sha256=2967a976bafc47884ca49864ca87d40d87aa50c2fc57900c1f0517e84e789153 (from https://pypi.org/simple/pele-platform/), version: 1.2.0 2021-12-19T05:11:04,962 Found link https://files.pythonhosted.org/packages/74/98/cf2442f668f8ad6be1838c3ce7b87a409eee7448a1d7d033862ad0bda36c/pele_platform-1.2.1.tar.gz#sha256=5d30d563960934362ac79eb7a24b8f4b831076dba29bbb498901a0b0a1dca367 (from https://pypi.org/simple/pele-platform/), version: 1.2.1 2021-12-19T05:11:04,963 Found link 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https://files.pythonhosted.org/packages/c0/d6/f49f102325943cd3a82086e4740dfabd416c278d21ef9f3097fc1bb0ba7a/pele_platform-1.6.0b2.tar.gz#sha256=6bf2be383e50f6654f49f87e44dfc548f2aa1f5f002b25089ae2089ab0a92654 (from https://pypi.org/simple/pele-platform/), version: 1.6.0b2 2021-12-19T05:11:04,978 Found link https://files.pythonhosted.org/packages/f7/16/8db67212a622716e71ea8a9664e4da6207ae136369f2d1b3b802ca39baee/pele_platform-1.6.0b3.tar.gz#sha256=916a0f278c53e5eec786008a498654481c2e76b90b4385e75398872fd28b1f6e (from https://pypi.org/simple/pele-platform/), version: 1.6.0b3 2021-12-19T05:11:04,979 Found link https://files.pythonhosted.org/packages/f3/46/ecebcaed96148f710c2aa716f1a4862033073dfe8c1da1c7283d32b766b4/pele_platform-1.6.0b4.tar.gz#sha256=1e6cdaab94470fa0de99010c2e51ed94e1634b14c9a53206b6f33e838616b361 (from https://pypi.org/simple/pele-platform/), version: 1.6.0b4 2021-12-19T05:11:04,980 Found link https://files.pythonhosted.org/packages/7a/03/3f391e98e553a1cea233c87fe3d33171be5b3851fbf37869ccdfebca58c4/pele_platform-1.6.0b5.tar.gz#sha256=9e98fe723a6e9b2d67e7c95441f23bc98f550d4d824a47614981b39643e4781d (from https://pypi.org/simple/pele-platform/), version: 1.6.0b5 2021-12-19T05:11:04,981 Found link https://files.pythonhosted.org/packages/e1/28/b31c1b1b3daf0bc65f6c3d09cad23ec355868feb94787f0adc4407c60364/pele_platform-1.6.0b6.tar.gz#sha256=63327ad61bcbfa4e69c138e5ec38621194b929c5e271b21d01c359961fd8e805 (from https://pypi.org/simple/pele-platform/), version: 1.6.0b6 2021-12-19T05:11:04,982 Found link https://files.pythonhosted.org/packages/3c/b6/8ebb9f0d293a32db481b1bd6e620d5b04e73b2bf516bcedbd22033f16016/pele_platform-1.6.0b7.tar.gz#sha256=e5e3a57d5eb74bf3f664714017549f773f71f325da381666f8f872c38c12d06e (from https://pypi.org/simple/pele-platform/), version: 1.6.0b7 2021-12-19T05:11:04,983 Found link https://files.pythonhosted.org/packages/bf/83/ff52f07ec4bc23a134b0fcb5ea792d20ee925939a73bc0a2cc867e47378c/pele_platform-1.6.0rc1.tar.gz#sha256=34a396a464e091c199e16e4d7fdce545eb8e1acde49096d61f5c5f04a220b1d7 (from https://pypi.org/simple/pele-platform/), version: 1.6.0rc1 2021-12-19T05:11:04,984 Found link https://files.pythonhosted.org/packages/43/3a/60b79f3dae3de9b5568620f8d2bf4fc3d2a80a2bf055d2699f962b5cdd27/pele_platform-1.6.0rc2.tar.gz#sha256=1056394184b738486172547f015fa65ca7830cec5605bb99c86741908b3db07a (from https://pypi.org/simple/pele-platform/), version: 1.6.0rc2 2021-12-19T05:11:04,985 Found link https://files.pythonhosted.org/packages/27/be/a3c190f0a24fc9e18c3cd0ba2a328e597ee96e6722081e796f43afd3b706/pele_platform-1.6.0.tar.gz#sha256=648184346e6e4b63b1f13885f806143a875b6d5da59e53a5edb3b4e421bd1f90 (from https://pypi.org/simple/pele-platform/), version: 1.6.0 2021-12-19T05:11:04,986 Found link https://files.pythonhosted.org/packages/af/84/f0a7c07cdbfbdcd341b42a0be1496e1bd61f5c6c163980ad5c67cb0fa5ea/pele_platform-1.6.1.tar.gz#sha256=0ca1ca7bad3f7907b0d55efc35c3f376004da60586f488b7358f66be90a8ba3b (from https://pypi.org/simple/pele-platform/), version: 1.6.1 2021-12-19T05:11:04,987 Found link https://files.pythonhosted.org/packages/93/57/b35e69b71f975bb64d4221e94945a7f30e39d83b16df0eb453914ba800ce/pele_platform-1.6.2.tar.gz#sha256=25edaf5664128f5ef460dbc67731fbf8c01528303bd5ba84ae93bc7c11c52ab7 (from https://pypi.org/simple/pele-platform/), version: 1.6.2 2021-12-19T05:11:04,987 Fetching project page and analyzing links: https://www.piwheels.org/simple/pele-platform/ 2021-12-19T05:11:04,988 Getting page https://www.piwheels.org/simple/pele-platform/ 2021-12-19T05:11:04,991 Found index url https://www.piwheels.org/simple 2021-12-19T05:11:05,317 Skipping link: No binaries permitted for pele-platform: https://www.piwheels.org/simple/pele-platform/pele_platform-1.0.0.1-cp34-cp34m-linux_armv6l.whl#sha256=cfa754261c485621955deb1b1b977ab76c3b11decc3791d2046182c538a53265 (from https://www.piwheels.org/simple/pele-platform/) 2021-12-19T05:11:05,318 Skipping link: No binaries permitted for pele-platform: https://www.piwheels.org/simple/pele-platform/pele_platform-1.0.0.1-cp34-cp34m-linux_armv7l.whl#sha256=cfa754261c485621955deb1b1b977ab76c3b11decc3791d2046182c538a53265 (from https://www.piwheels.org/simple/pele-platform/) 2021-12-19T05:11:05,319 Skipping link: No binaries permitted for pele-platform: https://www.piwheels.org/simple/pele-platform/pele_platform-1.0.0.2-cp34-cp34m-linux_armv6l.whl#sha256=8f9f46188cfb1375d1376a62f3cb8fc59775700ecd1d3268ea0decb9de1f2768 (from https://www.piwheels.org/simple/pele-platform/) 2021-12-19T05:11:05,319 Skipping link: No binaries permitted for pele-platform: https://www.piwheels.org/simple/pele-platform/pele_platform-1.0.0.2-cp34-cp34m-linux_armv7l.whl#sha256=8f9f46188cfb1375d1376a62f3cb8fc59775700ecd1d3268ea0decb9de1f2768 (from https://www.piwheels.org/simple/pele-platform/) 2021-12-19T05:11:05,320 Skipping link: No binaries permitted for pele-platform: https://www.piwheels.org/simple/pele-platform/pele_platform-1.0.0.2-cp35-cp35m-linux_armv6l.whl#sha256=c1794338b7c93baf55885b2f40257cdf706bdd2f6fc21d38cbf1f865d162899c (from https://www.piwheels.org/simple/pele-platform/) 2021-12-19T05:11:05,321 Skipping link: No binaries permitted for pele-platform: https://www.piwheels.org/simple/pele-platform/pele_platform-1.0.0.2-cp35-cp35m-linux_armv7l.whl#sha256=c1794338b7c93baf55885b2f40257cdf706bdd2f6fc21d38cbf1f865d162899c (from https://www.piwheels.org/simple/pele-platform/) 2021-12-19T05:11:05,321 Skipping link: No binaries permitted for pele-platform: https://www.piwheels.org/simple/pele-platform/pele_platform-1.0.0.2-cp37-cp37m-linux_armv6l.whl#sha256=52970c8a6e59fe092e264cde9de8c639a778852faaecb06fb6c8b6146b06136d (from https://www.piwheels.org/simple/pele-platform/) 2021-12-19T05:11:05,322 Skipping link: No binaries permitted for pele-platform: https://www.piwheels.org/simple/pele-platform/pele_platform-1.0.0.2-cp37-cp37m-linux_armv7l.whl#sha256=52970c8a6e59fe092e264cde9de8c639a778852faaecb06fb6c8b6146b06136d (from https://www.piwheels.org/simple/pele-platform/) 2021-12-19T05:11:05,323 Skipping link: No binaries permitted for pele-platform: https://www.piwheels.org/simple/pele-platform/pele_platform-1.0.0.2-cp39-cp39-linux_armv6l.whl#sha256=eb926ca03cf91a68265839e92d4b00873d99a215e9c99afc7807424ff391cbe5 (from https://www.piwheels.org/simple/pele-platform/) 2021-12-19T05:11:05,323 Skipping link: No binaries permitted for pele-platform: https://www.piwheels.org/simple/pele-platform/pele_platform-1.0.0.2-cp39-cp39-linux_armv7l.whl#sha256=eb926ca03cf91a68265839e92d4b00873d99a215e9c99afc7807424ff391cbe5 (from https://www.piwheels.org/simple/pele-platform/) 2021-12-19T05:11:05,324 Skipping link: No binaries permitted for pele-platform: https://www.piwheels.org/simple/pele-platform/pele_platform-1.0.0.3-cp34-cp34m-linux_armv6l.whl#sha256=e98b858f83fb7cb0f5c4f4c9dde11da1d2f97a22da162624fc253addfc1b1c56 (from https://www.piwheels.org/simple/pele-platform/) 2021-12-19T05:11:05,324 Skipping link: No binaries permitted for pele-platform: https://www.piwheels.org/simple/pele-platform/pele_platform-1.0.0.3-cp34-cp34m-linux_armv7l.whl#sha256=e98b858f83fb7cb0f5c4f4c9dde11da1d2f97a22da162624fc253addfc1b1c56 (from https://www.piwheels.org/simple/pele-platform/) 2021-12-19T05:11:05,325 Skipping link: No binaries permitted for pele-platform: https://www.piwheels.org/simple/pele-platform/pele_platform-1.0.0.3-cp35-cp35m-linux_armv6l.whl#sha256=39e33c6f24821296c6910712ef8253e663d36726ac6e084ba121a3b744d39a47 (from https://www.piwheels.org/simple/pele-platform/) 2021-12-19T05:11:05,326 Skipping link: No binaries permitted for pele-platform: https://www.piwheels.org/simple/pele-platform/pele_platform-1.0.0.3-cp35-cp35m-linux_armv7l.whl#sha256=39e33c6f24821296c6910712ef8253e663d36726ac6e084ba121a3b744d39a47 (from https://www.piwheels.org/simple/pele-platform/) 2021-12-19T05:11:05,326 Skipping link: No binaries permitted for pele-platform: https://www.piwheels.org/simple/pele-platform/pele_platform-1.0.0.3-cp37-cp37m-linux_armv6l.whl#sha256=343a8ef460b700f7e0e9661ea7252a162c6c9c4b4b2152d24075e1d08c7f588e (from https://www.piwheels.org/simple/pele-platform/) 2021-12-19T05:11:05,327 Skipping link: No binaries permitted for pele-platform: 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https://www.piwheels.org/simple/pele-platform/pele_platform-1.6.0b6-py3-none-any.whl#sha256=03c84f86922a46a247c25d34fccab1287e71efb2795ad00da3313162b628b5fc (from https://www.piwheels.org/simple/pele-platform/) 2021-12-19T05:11:05,349 Skipping link: No binaries permitted for pele-platform: https://www.piwheels.org/simple/pele-platform/pele_platform-1.6.0b7-py3-none-any.whl#sha256=2bd15289b4956ee24558f807ff69319d0585a640c676e82f48b26d4f7eeb77fc (from https://www.piwheels.org/simple/pele-platform/) 2021-12-19T05:11:05,349 Skipping link: No binaries permitted for pele-platform: https://www.piwheels.org/simple/pele-platform/pele_platform-1.6.0rc1-py3-none-any.whl#sha256=f17628f12454edfa542ff6dd8b1597e6dbe27366006582efa2b65537a009272d (from https://www.piwheels.org/simple/pele-platform/) 2021-12-19T05:11:05,350 Skipping link: No binaries permitted for pele-platform: https://www.piwheels.org/simple/pele-platform/pele_platform-1.6.0rc2-py3-none-any.whl#sha256=089f457c494767a9d5153745dd6e12ae4c9093451d5ef15fea11ba0e5b603bad (from https://www.piwheels.org/simple/pele-platform/) 2021-12-19T05:11:05,351 Skipping link: No binaries permitted for pele-platform: https://www.piwheels.org/simple/pele-platform/pele_platform-1.6.1-py3-none-any.whl#sha256=54fce55ef8d76b985bf74e188b670f577d37240526e4cb10a22f84182e7e6987 (from https://www.piwheels.org/simple/pele-platform/) 2021-12-19T05:11:05,393 Given no hashes to check 1 links for project 'pele-platform': discarding no candidates 2021-12-19T05:11:05,425 Collecting pele-platform==1.6.2 2021-12-19T05:11:05,429 Created temporary directory: /tmp/pip-unpack-0b7itfsv 2021-12-19T05:11:06,619 Downloading pele_platform-1.6.2.tar.gz (12.3 MB) 2021-12-19T05:11:19,875 Added pele-platform==1.6.2 from https://files.pythonhosted.org/packages/93/57/b35e69b71f975bb64d4221e94945a7f30e39d83b16df0eb453914ba800ce/pele_platform-1.6.2.tar.gz#sha256=25edaf5664128f5ef460dbc67731fbf8c01528303bd5ba84ae93bc7c11c52ab7 to build tracker '/tmp/pip-req-tracker-lqg501j_' 2021-12-19T05:11:19,879 Running setup.py (path:/tmp/pip-wheel-oukfl4kj/pele-platform_83ca5750cb214cf687ec03753698a397/setup.py) egg_info for package pele-platform 2021-12-19T05:11:19,882 Created temporary directory: /tmp/pip-pip-egg-info-5m5yttze 2021-12-19T05:11:19,883 Running command python setup.py egg_info 2021-12-19T05:11:22,910 running egg_info 2021-12-19T05:11:22,916 creating /tmp/pip-pip-egg-info-5m5yttze/pele_platform.egg-info 2021-12-19T05:11:22,918 writing /tmp/pip-pip-egg-info-5m5yttze/pele_platform.egg-info/PKG-INFO 2021-12-19T05:11:22,923 writing top-level names to /tmp/pip-pip-egg-info-5m5yttze/pele_platform.egg-info/top_level.txt 2021-12-19T05:11:22,926 writing dependency_links to /tmp/pip-pip-egg-info-5m5yttze/pele_platform.egg-info/dependency_links.txt 2021-12-19T05:11:22,930 writing requirements to /tmp/pip-pip-egg-info-5m5yttze/pele_platform.egg-info/requires.txt 2021-12-19T05:11:22,934 writing manifest file '/tmp/pip-pip-egg-info-5m5yttze/pele_platform.egg-info/SOURCES.txt' 2021-12-19T05:11:22,987 reading manifest file '/tmp/pip-pip-egg-info-5m5yttze/pele_platform.egg-info/SOURCES.txt' 2021-12-19T05:11:22,990 reading manifest template 'MANIFEST.in' 2021-12-19T05:11:22,993 warning: no files found matching 'pele_platform/Utilities/PlopRotTemp/param/*' 2021-12-19T05:11:22,994 warning: no files found matching 'pele_platform/AdaptivePELE/atomset/*' 2021-12-19T05:11:22,995 warning: no files found matching 'pele_platform/AdaptivePELE/freeEnergies/*' 2021-12-19T05:11:22,996 warning: no files found matching '*' under directory 'pele_platform/Utilities/PPP/Data/' 2021-12-19T05:11:23,489 warning: no files found matching '*' under directory 'tests/data' 2021-12-19T05:11:23,538 writing manifest file '/tmp/pip-pip-egg-info-5m5yttze/pele_platform.egg-info/SOURCES.txt' 2021-12-19T05:11:23,678 Source in /tmp/pip-wheel-oukfl4kj/pele-platform_83ca5750cb214cf687ec03753698a397 has version 1.6.2, which satisfies requirement pele-platform==1.6.2 from https://files.pythonhosted.org/packages/93/57/b35e69b71f975bb64d4221e94945a7f30e39d83b16df0eb453914ba800ce/pele_platform-1.6.2.tar.gz#sha256=25edaf5664128f5ef460dbc67731fbf8c01528303bd5ba84ae93bc7c11c52ab7 2021-12-19T05:11:23,680 Removed pele-platform==1.6.2 from https://files.pythonhosted.org/packages/93/57/b35e69b71f975bb64d4221e94945a7f30e39d83b16df0eb453914ba800ce/pele_platform-1.6.2.tar.gz#sha256=25edaf5664128f5ef460dbc67731fbf8c01528303bd5ba84ae93bc7c11c52ab7 from build tracker '/tmp/pip-req-tracker-lqg501j_' 2021-12-19T05:11:23,688 Created temporary directory: /tmp/pip-unpack-ner1c338 2021-12-19T05:11:23,689 Building wheels for collected packages: pele-platform 2021-12-19T05:11:23,698 Created temporary directory: /tmp/pip-wheel-zk2_ydro 2021-12-19T05:11:23,699 Building wheel for pele-platform (setup.py): started 2021-12-19T05:11:23,700 Destination directory: /tmp/pip-wheel-zk2_ydro 2021-12-19T05:11:23,700 Running command /usr/bin/python3 -u -c 'import sys, setuptools, tokenize; sys.argv[0] = '"'"'/tmp/pip-wheel-oukfl4kj/pele-platform_83ca5750cb214cf687ec03753698a397/setup.py'"'"'; __file__='"'"'/tmp/pip-wheel-oukfl4kj/pele-platform_83ca5750cb214cf687ec03753698a397/setup.py'"'"';f=getattr(tokenize, '"'"'open'"'"', open)(__file__);code=f.read().replace('"'"'\r\n'"'"', '"'"'\n'"'"');f.close();exec(compile(code, __file__, '"'"'exec'"'"'))' bdist_wheel -d /tmp/pip-wheel-zk2_ydro 2021-12-19T05:11:26,416 running bdist_wheel 2021-12-19T05:11:26,427 running build 2021-12-19T05:11:26,427 running build_py 2021-12-19T05:11:26,440 creating build 2021-12-19T05:11:26,440 creating build/lib 2021-12-19T05:11:26,442 creating build/lib/pele_platform 2021-12-19T05:11:26,444 copying pele_platform/plotter.py -> build/lib/pele_platform 2021-12-19T05:11:26,455 copying pele_platform/_version.py -> build/lib/pele_platform 2021-12-19T05:11:26,459 copying pele_platform/__init__.py -> build/lib/pele_platform 2021-12-19T05:11:26,464 copying pele_platform/converter.py -> build/lib/pele_platform 2021-12-19T05:11:26,473 copying pele_platform/pathway_extractor.py -> build/lib/pele_platform 2021-12-19T05:11:26,479 copying pele_platform/main.py -> build/lib/pele_platform 2021-12-19T05:11:26,484 creating build/lib/pele_platform/covalent_docking 2021-12-19T05:11:26,486 copying pele_platform/covalent_docking/__init__.py -> build/lib/pele_platform/covalent_docking 2021-12-19T05:11:26,489 copying pele_platform/covalent_docking/main.py -> build/lib/pele_platform/covalent_docking 2021-12-19T05:11:26,496 creating build/lib/pele_platform/analysis 2021-12-19T05:11:26,499 copying pele_platform/analysis/interactive_plot.py -> build/lib/pele_platform/analysis 2021-12-19T05:11:26,507 copying pele_platform/analysis/data.py -> build/lib/pele_platform/analysis 2021-12-19T05:11:26,517 copying pele_platform/analysis/clustering.py -> build/lib/pele_platform/analysis 2021-12-19T05:11:26,523 copying pele_platform/analysis/analysis.py -> build/lib/pele_platform/analysis 2021-12-19T05:11:26,535 copying pele_platform/analysis/pdf_report.py -> build/lib/pele_platform/analysis 2021-12-19T05:11:26,540 copying pele_platform/analysis/__init__.py -> build/lib/pele_platform/analysis 2021-12-19T05:11:26,546 copying pele_platform/analysis/plot.py -> build/lib/pele_platform/analysis 2021-12-19T05:11:26,556 creating build/lib/pele_platform/site_finder 2021-12-19T05:11:26,560 copying pele_platform/site_finder/__init__.py -> build/lib/pele_platform/site_finder 2021-12-19T05:11:26,565 copying pele_platform/site_finder/main.py -> build/lib/pele_platform/site_finder 2021-12-19T05:11:26,572 creating build/lib/pele_platform/Checker 2021-12-19T05:11:26,575 copying pele_platform/Checker/pdb_checker.py -> build/lib/pele_platform/Checker 2021-12-19T05:11:26,581 copying pele_platform/Checker/executable.py -> build/lib/pele_platform/Checker 2021-12-19T05:11:26,586 copying pele_platform/Checker/python_version.py -> build/lib/pele_platform/Checker 2021-12-19T05:11:26,590 copying pele_platform/Checker/valid_flags.py -> build/lib/pele_platform/Checker 2021-12-19T05:11:26,596 copying pele_platform/Checker/__init__.py -> build/lib/pele_platform/Checker 2021-12-19T05:11:26,600 copying pele_platform/Checker/environment_variables.py -> build/lib/pele_platform/Checker 2021-12-19T05:11:26,605 copying pele_platform/Checker/main.py -> build/lib/pele_platform/Checker 2021-12-19T05:11:26,611 creating build/lib/pele_platform/Errors 2021-12-19T05:11:26,614 copying pele_platform/Errors/__init__.py -> build/lib/pele_platform/Errors 2021-12-19T05:11:26,618 copying pele_platform/Errors/custom_errors.py -> build/lib/pele_platform/Errors 2021-12-19T05:11:26,624 creating build/lib/pele_platform/Frag 2021-12-19T05:11:26,627 copying pele_platform/Frag/libraries.py -> build/lib/pele_platform/Frag 2021-12-19T05:11:26,633 copying pele_platform/Frag/fragments.py -> build/lib/pele_platform/Frag 2021-12-19T05:11:26,638 copying pele_platform/Frag/checker.py -> build/lib/pele_platform/Frag 2021-12-19T05:11:26,643 copying pele_platform/Frag/simulation.py -> build/lib/pele_platform/Frag 2021-12-19T05:11:26,649 copying pele_platform/Frag/helpers.py -> build/lib/pele_platform/Frag 2021-12-19T05:11:26,655 copying pele_platform/Frag/atoms.py -> build/lib/pele_platform/Frag 2021-12-19T05:11:26,660 copying pele_platform/Frag/analysis.py -> build/lib/pele_platform/Frag 2021-12-19T05:11:26,667 copying pele_platform/Frag/__init__.py -> build/lib/pele_platform/Frag 2021-12-19T05:11:26,672 copying pele_platform/Frag/generative_model.py -> build/lib/pele_platform/Frag 2021-12-19T05:11:26,679 creating build/lib/pele_platform/features 2021-12-19T05:11:26,681 copying pele_platform/features/adaptive.py -> build/lib/pele_platform/features 2021-12-19T05:11:26,687 copying pele_platform/features/frag.py -> build/lib/pele_platform/features 2021-12-19T05:11:26,691 copying pele_platform/features/__init__.py -> build/lib/pele_platform/features 2021-12-19T05:11:26,695 creating build/lib/pele_platform/RNA 2021-12-19T05:11:26,697 copying pele_platform/RNA/prep.py -> build/lib/pele_platform/RNA 2021-12-19T05:11:26,702 copying pele_platform/RNA/__init__.py -> build/lib/pele_platform/RNA 2021-12-19T05:11:26,709 creating build/lib/pele_platform/Adaptive 2021-12-19T05:11:26,712 copying pele_platform/Adaptive/preequilibrator.py -> build/lib/pele_platform/Adaptive 2021-12-19T05:11:26,718 copying pele_platform/Adaptive/metrics.py -> build/lib/pele_platform/Adaptive 2021-12-19T05:11:26,723 copying pele_platform/Adaptive/simulation.py -> build/lib/pele_platform/Adaptive 2021-12-19T05:11:26,729 copying pele_platform/Adaptive/__init__.py -> build/lib/pele_platform/Adaptive 2021-12-19T05:11:26,733 copying pele_platform/Adaptive/box.py -> build/lib/pele_platform/Adaptive 2021-12-19T05:11:26,737 copying pele_platform/Adaptive/pca.py -> build/lib/pele_platform/Adaptive 2021-12-19T05:11:26,740 copying pele_platform/Adaptive/parametrizer.py -> build/lib/pele_platform/Adaptive 2021-12-19T05:11:26,750 copying pele_platform/Adaptive/plop_ligand_parametrization.py -> build/lib/pele_platform/Adaptive 2021-12-19T05:11:26,756 copying pele_platform/Adaptive/interaction_restrictions.py -> build/lib/pele_platform/Adaptive 2021-12-19T05:11:26,762 copying pele_platform/Adaptive/plop_solvent.py -> build/lib/pele_platform/Adaptive 2021-12-19T05:11:26,767 creating build/lib/pele_platform/constants 2021-12-19T05:11:26,769 copying pele_platform/constants/pele_params.py -> build/lib/pele_platform/constants 2021-12-19T05:11:26,776 copying pele_platform/constants/constants.py -> build/lib/pele_platform/constants 2021-12-19T05:11:26,781 copying pele_platform/constants/__init__.py -> build/lib/pele_platform/constants 2021-12-19T05:11:26,787 creating build/lib/pele_platform/out_in 2021-12-19T05:11:26,790 copying pele_platform/out_in/__init__.py -> build/lib/pele_platform/out_in 2021-12-19T05:11:26,795 copying pele_platform/out_in/main.py -> build/lib/pele_platform/out_in 2021-12-19T05:11:26,802 creating build/lib/pele_platform/enzyme_engineering 2021-12-19T05:11:26,804 copying pele_platform/enzyme_engineering/__init__.py -> build/lib/pele_platform/enzyme_engineering 2021-12-19T05:11:26,808 copying pele_platform/enzyme_engineering/saturated_mutagenesis.py -> build/lib/pele_platform/enzyme_engineering 2021-12-19T05:11:26,814 creating build/lib/pele_platform/gpcr 2021-12-19T05:11:26,816 copying pele_platform/gpcr/__init__.py -> build/lib/pele_platform/gpcr 2021-12-19T05:11:26,820 copying pele_platform/gpcr/main.py -> build/lib/pele_platform/gpcr 2021-12-19T05:11:26,826 creating build/lib/pele_platform/Utilities 2021-12-19T05:11:26,828 copying pele_platform/Utilities/__init__.py -> build/lib/pele_platform/Utilities 2021-12-19T05:11:26,835 creating build/lib/pele_platform/PPI 2021-12-19T05:11:26,837 copying pele_platform/PPI/simulation_launcher.py -> build/lib/pele_platform/PPI 2021-12-19T05:11:26,843 copying pele_platform/PPI/preparation.py -> build/lib/pele_platform/PPI 2021-12-19T05:11:26,847 copying pele_platform/PPI/cluster.py -> build/lib/pele_platform/PPI 2021-12-19T05:11:26,851 copying pele_platform/PPI/__init__.py -> build/lib/pele_platform/PPI 2021-12-19T05:11:26,854 copying pele_platform/PPI/main.py -> build/lib/pele_platform/PPI 2021-12-19T05:11:26,860 creating build/lib/pele_platform/Frag/parameters 2021-12-19T05:11:26,862 copying pele_platform/Frag/parameters/files.py -> build/lib/pele_platform/Frag/parameters 2021-12-19T05:11:26,868 copying pele_platform/Frag/parameters/metrics.py -> build/lib/pele_platform/Frag/parameters 2021-12-19T05:11:26,873 copying pele_platform/Frag/parameters/simulation.py -> build/lib/pele_platform/Frag/parameters 2021-12-19T05:11:26,879 copying pele_platform/Frag/parameters/optional.py -> build/lib/pele_platform/Frag/parameters 2021-12-19T05:11:26,885 copying pele_platform/Frag/parameters/water.py -> build/lib/pele_platform/Frag/parameters 2021-12-19T05:11:26,889 copying pele_platform/Frag/parameters/__init__.py -> build/lib/pele_platform/Frag/parameters 2021-12-19T05:11:26,894 creating build/lib/pele_platform/Utilities/Parameters 2021-12-19T05:11:26,896 copying pele_platform/Utilities/Parameters/parameters.py -> build/lib/pele_platform/Utilities/Parameters 2021-12-19T05:11:26,902 copying pele_platform/Utilities/Parameters/__init__.py -> build/lib/pele_platform/Utilities/Parameters 2021-12-19T05:11:26,913 creating build/lib/pele_platform/Utilities/Helpers 2021-12-19T05:11:26,916 copying pele_platform/Utilities/Helpers/plop_launcher.py -> build/lib/pele_platform/Utilities/Helpers 2021-12-19T05:11:26,922 copying pele_platform/Utilities/Helpers/simulation.py -> build/lib/pele_platform/Utilities/Helpers 2021-12-19T05:11:26,928 copying pele_platform/Utilities/Helpers/helpers.py -> build/lib/pele_platform/Utilities/Helpers 2021-12-19T05:11:26,935 copying pele_platform/Utilities/Helpers/map_atoms.py -> build/lib/pele_platform/Utilities/Helpers 2021-12-19T05:11:26,940 copying pele_platform/Utilities/Helpers/yaml_parser.py -> build/lib/pele_platform/Utilities/Helpers 2021-12-19T05:11:26,947 copying pele_platform/Utilities/Helpers/interaction_constraints.py -> build/lib/pele_platform/Utilities/Helpers 2021-12-19T05:11:26,953 copying pele_platform/Utilities/Helpers/missing_residues.py -> build/lib/pele_platform/Utilities/Helpers 2021-12-19T05:11:26,959 copying pele_platform/Utilities/Helpers/water.py -> build/lib/pele_platform/Utilities/Helpers 2021-12-19T05:11:26,967 copying pele_platform/Utilities/Helpers/launcher.py -> build/lib/pele_platform/Utilities/Helpers 2021-12-19T05:11:26,971 copying pele_platform/Utilities/Helpers/ligand_conformations.py -> build/lib/pele_platform/Utilities/Helpers 2021-12-19T05:11:26,976 copying pele_platform/Utilities/Helpers/calculatePCA4PELE.py -> build/lib/pele_platform/Utilities/Helpers 2021-12-19T05:11:26,982 copying pele_platform/Utilities/Helpers/__init__.py -> build/lib/pele_platform/Utilities/Helpers 2021-12-19T05:11:26,986 copying pele_platform/Utilities/Helpers/conda_deployment.py -> build/lib/pele_platform/Utilities/Helpers 2021-12-19T05:11:26,992 copying pele_platform/Utilities/Helpers/template_builder.py -> build/lib/pele_platform/Utilities/Helpers 2021-12-19T05:11:26,997 copying pele_platform/Utilities/Helpers/system_prep.py -> build/lib/pele_platform/Utilities/Helpers 2021-12-19T05:11:27,004 copying pele_platform/Utilities/Helpers/randomize.py -> build/lib/pele_platform/Utilities/Helpers 2021-12-19T05:11:27,010 copying pele_platform/Utilities/Helpers/center_of_mass.py -> build/lib/pele_platform/Utilities/Helpers 2021-12-19T05:11:27,016 copying pele_platform/Utilities/Helpers/solventOBCParamsGenerator.py -> build/lib/pele_platform/Utilities/Helpers 2021-12-19T05:11:27,021 copying pele_platform/Utilities/Helpers/bestStructs.py -> build/lib/pele_platform/Utilities/Helpers 2021-12-19T05:11:27,026 copying pele_platform/Utilities/Helpers/protein_wizard.py -> build/lib/pele_platform/Utilities/Helpers 2021-12-19T05:11:27,033 creating build/lib/pele_platform/Utilities/Parameters/SimulationParams 2021-12-19T05:11:27,036 copying pele_platform/Utilities/Parameters/SimulationParams/simulation_params.py -> build/lib/pele_platform/Utilities/Parameters/SimulationParams 2021-12-19T05:11:27,045 copying pele_platform/Utilities/Parameters/SimulationParams/__init__.py -> build/lib/pele_platform/Utilities/Parameters/SimulationParams 2021-12-19T05:11:27,050 creating build/lib/pele_platform/Utilities/Parameters/SimulationFolders 2021-12-19T05:11:27,052 copying pele_platform/Utilities/Parameters/SimulationFolders/simulation_folders.py -> build/lib/pele_platform/Utilities/Parameters/SimulationFolders 2021-12-19T05:11:27,056 copying pele_platform/Utilities/Parameters/SimulationFolders/__init__.py -> build/lib/pele_platform/Utilities/Parameters/SimulationFolders 2021-12-19T05:11:27,061 creating build/lib/pele_platform/Utilities/Parameters/SimulationParams/MSMParams 2021-12-19T05:11:27,062 copying pele_platform/Utilities/Parameters/SimulationParams/MSMParams/__init__.py -> build/lib/pele_platform/Utilities/Parameters/SimulationParams/MSMParams 2021-12-19T05:11:27,066 copying pele_platform/Utilities/Parameters/SimulationParams/MSMParams/msm_params.py -> build/lib/pele_platform/Utilities/Parameters/SimulationParams/MSMParams 2021-12-19T05:11:27,071 creating build/lib/pele_platform/Utilities/Parameters/SimulationParams/GlideParams 2021-12-19T05:11:27,073 copying pele_platform/Utilities/Parameters/SimulationParams/GlideParams/glide_params.py -> build/lib/pele_platform/Utilities/Parameters/SimulationParams/GlideParams 2021-12-19T05:11:27,077 copying pele_platform/Utilities/Parameters/SimulationParams/GlideParams/__init__.py -> build/lib/pele_platform/Utilities/Parameters/SimulationParams/GlideParams 2021-12-19T05:11:27,081 creating build/lib/pele_platform/Utilities/Parameters/SimulationParams/PCA 2021-12-19T05:11:27,083 copying pele_platform/Utilities/Parameters/SimulationParams/PCA/__init__.py -> build/lib/pele_platform/Utilities/Parameters/SimulationParams/PCA 2021-12-19T05:11:27,087 copying pele_platform/Utilities/Parameters/SimulationParams/PCA/pca.py -> build/lib/pele_platform/Utilities/Parameters/SimulationParams/PCA 2021-12-19T05:11:27,094 creating build/lib/pele_platform/Utilities/Parameters/SimulationParams/InOutParams 2021-12-19T05:11:27,096 copying pele_platform/Utilities/Parameters/SimulationParams/InOutParams/__init__.py -> build/lib/pele_platform/Utilities/Parameters/SimulationParams/InOutParams 2021-12-19T05:11:27,101 copying pele_platform/Utilities/Parameters/SimulationParams/InOutParams/inout_params.py -> build/lib/pele_platform/Utilities/Parameters/SimulationParams/InOutParams 2021-12-19T05:11:27,109 creating build/lib/pele_platform/Utilities/Parameters/SimulationParams/site_finder 2021-12-19T05:11:27,111 copying pele_platform/Utilities/Parameters/SimulationParams/site_finder/site_finder.py -> build/lib/pele_platform/Utilities/Parameters/SimulationParams/site_finder 2021-12-19T05:11:27,115 copying pele_platform/Utilities/Parameters/SimulationParams/site_finder/__init__.py -> build/lib/pele_platform/Utilities/Parameters/SimulationParams/site_finder 2021-12-19T05:11:27,119 creating build/lib/pele_platform/Utilities/Parameters/SimulationParams/BiasParams 2021-12-19T05:11:27,121 copying pele_platform/Utilities/Parameters/SimulationParams/BiasParams/bias_params.py -> build/lib/pele_platform/Utilities/Parameters/SimulationParams/BiasParams 2021-12-19T05:11:27,125 copying pele_platform/Utilities/Parameters/SimulationParams/BiasParams/__init__.py -> build/lib/pele_platform/Utilities/Parameters/SimulationParams/BiasParams 2021-12-19T05:11:27,129 creating build/lib/pele_platform/Utilities/Parameters/SimulationParams/PPI 2021-12-19T05:11:27,131 copying pele_platform/Utilities/Parameters/SimulationParams/PPI/__init__.py -> build/lib/pele_platform/Utilities/Parameters/SimulationParams/PPI 2021-12-19T05:11:27,135 copying pele_platform/Utilities/Parameters/SimulationParams/PPI/ppi.py -> build/lib/pele_platform/Utilities/Parameters/SimulationParams/PPI 2021-12-19T05:11:27,140 creating build/lib/pele_platform/Utilities/Helpers/constraints 2021-12-19T05:11:27,142 copying pele_platform/Utilities/Helpers/constraints/smiles_constraints.py -> build/lib/pele_platform/Utilities/Helpers/constraints 2021-12-19T05:11:27,147 copying pele_platform/Utilities/Helpers/constraints/__init__.py -> build/lib/pele_platform/Utilities/Helpers/constraints 2021-12-19T05:11:27,151 copying pele_platform/Utilities/Helpers/constraints/alpha_constraints.py -> build/lib/pele_platform/Utilities/Helpers/constraints 2021-12-19T05:11:27,160 creating build/lib/pele_platform/Utilities/Helpers/Metals 2021-12-19T05:11:27,162 copying pele_platform/Utilities/Helpers/Metals/metal_constraints.py -> build/lib/pele_platform/Utilities/Helpers/Metals 2021-12-19T05:11:27,170 copying pele_platform/Utilities/Helpers/Metals/__init__.py -> build/lib/pele_platform/Utilities/Helpers/Metals 2021-12-19T05:11:27,173 copying pele_platform/Utilities/Helpers/Metals/metal_polarisation.py -> build/lib/pele_platform/Utilities/Helpers/Metals 2021-12-19T05:11:27,178 running egg_info 2021-12-19T05:11:27,198 writing dependency_links to pele_platform.egg-info/dependency_links.txt 2021-12-19T05:11:27,201 writing requirements to pele_platform.egg-info/requires.txt 2021-12-19T05:11:27,204 writing pele_platform.egg-info/PKG-INFO 2021-12-19T05:11:27,208 writing top-level names to pele_platform.egg-info/top_level.txt 2021-12-19T05:11:27,255 reading manifest file 'pele_platform.egg-info/SOURCES.txt' 2021-12-19T05:11:27,283 reading manifest template 'MANIFEST.in' 2021-12-19T05:11:27,285 warning: no files found matching 'pele_platform/Utilities/PlopRotTemp/param/*' 2021-12-19T05:11:27,286 warning: no files found matching 'pele_platform/AdaptivePELE/atomset/*' 2021-12-19T05:11:27,287 warning: no files found matching 'pele_platform/AdaptivePELE/freeEnergies/*' 2021-12-19T05:11:27,287 warning: no files found matching '*' under directory 'pele_platform/Utilities/PPP/Data/' 2021-12-19T05:11:27,769 warning: no files found matching '*' under directory 'tests/data' 2021-12-19T05:11:27,842 writing manifest file 'pele_platform.egg-info/SOURCES.txt' 2021-12-19T05:11:27,953 creating build/lib/pele_platform/Examples 2021-12-19T05:11:27,955 copying pele_platform/Examples/test.sl -> build/lib/pele_platform/Examples 2021-12-19T05:11:27,960 creating build/lib/pele_platform/Examples/Adaptive 2021-12-19T05:11:27,962 copying pele_platform/Examples/Adaptive/STR.rot.assign -> build/lib/pele_platform/Examples/Adaptive 2021-12-19T05:11:27,967 copying pele_platform/Examples/Adaptive/adaptive.conf -> build/lib/pele_platform/Examples/Adaptive 2021-12-19T05:11:27,971 copying pele_platform/Examples/Adaptive/pele_file_4Adaptive.conf -> build/lib/pele_platform/Examples/Adaptive 2021-12-19T05:11:27,977 copying pele_platform/Examples/Adaptive/strz -> build/lib/pele_platform/Examples/Adaptive 2021-12-19T05:11:27,988 copying pele_platform/Examples/Adaptive/test.sl -> build/lib/pele_platform/Examples/Adaptive 2021-12-19T05:11:27,994 creating build/lib/pele_platform/Examples/Msm 2021-12-19T05:11:27,996 copying pele_platform/Examples/Msm/AS4_INIT.mae -> build/lib/pele_platform/Examples/Msm 2021-12-19T05:11:28,005 copying pele_platform/Examples/Msm/PR_1A28_protein.pdb -> build/lib/pele_platform/Examples/Msm 2021-12-19T05:11:28,044 copying pele_platform/Examples/Msm/PR_1A28_xray_-_minimized.pdb -> build/lib/pele_platform/Examples/Msm 2021-12-19T05:11:28,083 copying pele_platform/Examples/Msm/PR_1A28_xray_-_minimized_processed.pdb -> build/lib/pele_platform/Examples/Msm 2021-12-19T05:11:28,121 copying pele_platform/Examples/Msm/PR_AS4.pdb -> build/lib/pele_platform/Examples/Msm 2021-12-19T05:11:28,159 copying pele_platform/Examples/Msm/input.yaml -> build/lib/pele_platform/Examples/Msm 2021-12-19T05:11:28,164 creating build/lib/pele_platform/Examples/PPI 2021-12-19T05:11:28,166 copying pele_platform/Examples/PPI/1f47_ligand.pdb -> build/lib/pele_platform/Examples/PPI 2021-12-19T05:11:28,174 copying pele_platform/Examples/PPI/1f47_prep.pdb -> build/lib/pele_platform/Examples/PPI 2021-12-19T05:11:28,197 copying pele_platform/Examples/PPI/1tnf_ligand.pdb -> build/lib/pele_platform/Examples/PPI 2021-12-19T05:11:28,204 copying pele_platform/Examples/PPI/1tnf_prep.pdb -> build/lib/pele_platform/Examples/PPI 2021-12-19T05:11:28,266 copying pele_platform/Examples/PPI/input.yaml -> build/lib/pele_platform/Examples/PPI 2021-12-19T05:11:28,272 copying pele_platform/Examples/PPI/input_folder.yaml -> build/lib/pele_platform/Examples/PPI 2021-12-19T05:11:28,279 copying pele_platform/Examples/PPI/input_skipref.yaml -> build/lib/pele_platform/Examples/PPI 2021-12-19T05:11:28,285 creating build/lib/pele_platform/Examples/RNA 2021-12-19T05:11:28,286 copying pele_platform/Examples/RNA/2l94.yaml -> build/lib/pele_platform/Examples/RNA 2021-12-19T05:11:28,291 copying pele_platform/Examples/RNA/5C45_prep.pdb -> build/lib/pele_platform/Examples/RNA 2021-12-19T05:11:28,333 copying pele_platform/Examples/RNA/5C45_prep_proc.pdb -> build/lib/pele_platform/Examples/RNA 2021-12-19T05:11:28,376 copying pele_platform/Examples/RNA/input.yaml -> build/lib/pele_platform/Examples/RNA 2021-12-19T05:11:28,383 copying pele_platform/Examples/RNA/input_induced.yaml -> build/lib/pele_platform/Examples/RNA 2021-12-19T05:11:28,389 creating build/lib/pele_platform/Examples/analysis 2021-12-19T05:11:28,391 copying pele_platform/Examples/analysis/input.yaml -> build/lib/pele_platform/Examples/analysis 2021-12-19T05:11:28,397 copying pele_platform/Examples/analysis/input_flags.yaml -> build/lib/pele_platform/Examples/analysis 2021-12-19T05:11:28,404 copying pele_platform/Examples/analysis/input_flags0.yaml -> build/lib/pele_platform/Examples/analysis 2021-12-19T05:11:28,409 copying pele_platform/Examples/analysis/input_xtc.yaml -> build/lib/pele_platform/Examples/analysis 2021-12-19T05:11:28,413 creating build/lib/pele_platform/Examples/analysis/data 2021-12-19T05:11:28,415 copying pele_platform/Examples/analysis/data/MG.rot.assign -> build/lib/pele_platform/Examples/analysis/data 2021-12-19T05:11:28,419 copying pele_platform/Examples/analysis/data/STR.rot.assign -> build/lib/pele_platform/Examples/analysis/data 2021-12-19T05:11:28,423 copying pele_platform/Examples/analysis/data/adaptive.conf -> build/lib/pele_platform/Examples/analysis/data 2021-12-19T05:11:28,429 copying pele_platform/Examples/analysis/data/input.yaml -> build/lib/pele_platform/Examples/analysis/data 2021-12-19T05:11:28,435 copying pele_platform/Examples/analysis/data/input_flags.yaml -> build/lib/pele_platform/Examples/analysis/data 2021-12-19T05:11:28,441 copying pele_platform/Examples/analysis/data/input_flags0.yaml -> build/lib/pele_platform/Examples/analysis/data 2021-12-19T05:11:28,447 copying pele_platform/Examples/analysis/data/input_mae.yaml -> build/lib/pele_platform/Examples/analysis/data 2021-12-19T05:11:28,451 copying pele_platform/Examples/analysis/data/mgz -> build/lib/pele_platform/Examples/analysis/data 2021-12-19T05:11:28,455 copying pele_platform/Examples/analysis/data/pele.conf -> build/lib/pele_platform/Examples/analysis/data 2021-12-19T05:11:28,460 copying pele_platform/Examples/analysis/data/strz -> build/lib/pele_platform/Examples/analysis/data 2021-12-19T05:11:28,464 creating build/lib/pele_platform/Examples/analysis/data/empty_reports_output 2021-12-19T05:11:28,465 creating build/lib/pele_platform/Examples/analysis/data/empty_reports_output/0 2021-12-19T05:11:28,468 copying pele_platform/Examples/analysis/data/empty_reports_output/0/report_1 -> build/lib/pele_platform/Examples/analysis/data/empty_reports_output/0 2021-12-19T05:11:28,474 copying pele_platform/Examples/analysis/data/empty_reports_output/0/report_2 -> build/lib/pele_platform/Examples/analysis/data/empty_reports_output/0 2021-12-19T05:11:28,481 copying pele_platform/Examples/analysis/data/empty_reports_output/0/topologyMapping.txt -> build/lib/pele_platform/Examples/analysis/data/empty_reports_output/0 2021-12-19T05:11:28,487 copying pele_platform/Examples/analysis/data/empty_reports_output/0/trajectory_1.pdb -> build/lib/pele_platform/Examples/analysis/data/empty_reports_output/0 2021-12-19T05:11:28,529 copying pele_platform/Examples/analysis/data/empty_reports_output/0/trajectory_2.pdb -> build/lib/pele_platform/Examples/analysis/data/empty_reports_output/0 2021-12-19T05:11:28,646 creating build/lib/pele_platform/Examples/analysis/data/inputs 2021-12-19T05:11:28,648 copying pele_platform/Examples/analysis/data/inputs/input1.pdb -> build/lib/pele_platform/Examples/analysis/data/inputs 2021-12-19T05:11:28,689 copying pele_platform/Examples/analysis/data/inputs/input2.pdb -> build/lib/pele_platform/Examples/analysis/data/inputs 2021-12-19T05:11:28,728 copying pele_platform/Examples/analysis/data/inputs/input3.pdb -> build/lib/pele_platform/Examples/analysis/data/inputs 2021-12-19T05:11:28,767 creating build/lib/pele_platform/Examples/analysis/data/output 2021-12-19T05:11:28,769 copying pele_platform/Examples/analysis/data/output/originalControlFile.conf -> build/lib/pele_platform/Examples/analysis/data/output 2021-12-19T05:11:28,775 creating build/lib/pele_platform/Examples/analysis/data/output/0 2021-12-19T05:11:28,778 copying pele_platform/Examples/analysis/data/output/0/report_1 -> build/lib/pele_platform/Examples/analysis/data/output/0 2021-12-19T05:11:28,784 copying pele_platform/Examples/analysis/data/output/0/topologyMapping.txt -> build/lib/pele_platform/Examples/analysis/data/output/0 2021-12-19T05:11:28,791 copying pele_platform/Examples/analysis/data/output/0/trajectory_1.pdb -> build/lib/pele_platform/Examples/analysis/data/output/0 2021-12-19T05:11:28,829 creating build/lib/pele_platform/Examples/analysis/data/output/0/clustering 2021-12-19T05:11:28,831 copying pele_platform/Examples/analysis/data/output/0/clustering/object.pkl -> build/lib/pele_platform/Examples/analysis/data/output/0/clustering 2021-12-19T05:11:28,872 copying pele_platform/Examples/analysis/data/output/0/clustering/summary.txt -> build/lib/pele_platform/Examples/analysis/data/output/0/clustering 2021-12-19T05:11:28,878 creating build/lib/pele_platform/Examples/analysis/data/output/synchronization 2021-12-19T05:11:28,880 copying pele_platform/Examples/analysis/data/output/synchronization/syncFile.lock -> build/lib/pele_platform/Examples/analysis/data/output/synchronization 2021-12-19T05:11:28,887 creating build/lib/pele_platform/Examples/analysis/data/output/topologies 2021-12-19T05:11:28,890 copying pele_platform/Examples/analysis/data/output/topologies/topologies.pkl -> build/lib/pele_platform/Examples/analysis/data/output/topologies 2021-12-19T05:11:28,925 copying pele_platform/Examples/analysis/data/output/topologies/topology_0.pdb -> build/lib/pele_platform/Examples/analysis/data/output/topologies 2021-12-19T05:11:28,963 creating build/lib/pele_platform/Examples/analysis/data/xtc 2021-12-19T05:11:28,965 copying pele_platform/Examples/analysis/data/xtc/summary.csv -> build/lib/pele_platform/Examples/analysis/data/xtc 2021-12-19T05:11:28,972 creating build/lib/pele_platform/Examples/analysis/data/xtc/0 2021-12-19T05:11:28,974 copying pele_platform/Examples/analysis/data/xtc/0/report_1 -> build/lib/pele_platform/Examples/analysis/data/xtc/0 2021-12-19T05:11:28,981 copying pele_platform/Examples/analysis/data/xtc/0/report_2 -> build/lib/pele_platform/Examples/analysis/data/xtc/0 2021-12-19T05:11:28,987 copying pele_platform/Examples/analysis/data/xtc/0/trajectory_1.xtc -> build/lib/pele_platform/Examples/analysis/data/xtc/0 2021-12-19T05:11:28,994 copying pele_platform/Examples/analysis/data/xtc/0/trajectory_2.xtc -> build/lib/pele_platform/Examples/analysis/data/xtc/0 2021-12-19T05:11:29,001 creating build/lib/pele_platform/Examples/analysis/data/xtc/topologies 2021-12-19T05:11:29,002 copying pele_platform/Examples/analysis/data/xtc/topologies/topology_0.pdb -> build/lib/pele_platform/Examples/analysis/data/xtc/topologies 2021-12-19T05:11:29,017 creating build/lib/pele_platform/Examples/bias 2021-12-19T05:11:29,020 copying pele_platform/Examples/bias/complex.pdb -> build/lib/pele_platform/Examples/bias 2021-12-19T05:11:29,057 copying pele_platform/Examples/bias/input_defaults.yaml -> build/lib/pele_platform/Examples/bias 2021-12-19T05:11:29,063 creating build/lib/pele_platform/Examples/box 2021-12-19T05:11:29,066 copying pele_platform/Examples/box/input.yaml -> build/lib/pele_platform/Examples/box 2021-12-19T05:11:29,072 creating build/lib/pele_platform/Examples/checker 2021-12-19T05:11:29,075 copying pele_platform/Examples/checker/capped.pdb -> build/lib/pele_platform/Examples/checker 2021-12-19T05:11:29,212 copying pele_platform/Examples/checker/capped_no_connects.pdb -> build/lib/pele_platform/Examples/checker 2021-12-19T05:11:29,350 copying pele_platform/Examples/checker/complex.pdb -> build/lib/pele_platform/Examples/checker 2021-12-19T05:11:29,398 copying pele_platform/Examples/checker/complex2.pdb -> build/lib/pele_platform/Examples/checker 2021-12-19T05:11:29,425 copying pele_platform/Examples/checker/complex_unk.yaml -> build/lib/pele_platform/Examples/checker 2021-12-19T05:11:29,493 copying pele_platform/Examples/checker/incompatible_flags.yaml -> build/lib/pele_platform/Examples/checker 2021-12-19T05:11:29,500 copying pele_platform/Examples/checker/input.yaml -> build/lib/pele_platform/Examples/checker 2021-12-19T05:11:29,507 copying pele_platform/Examples/checker/input_atom_string.yaml -> build/lib/pele_platform/Examples/checker 2021-12-19T05:11:29,514 copying pele_platform/Examples/checker/input_env.yaml -> build/lib/pele_platform/Examples/checker 2021-12-19T05:11:29,519 copying pele_platform/Examples/checker/input_map_atom_num.yaml -> build/lib/pele_platform/Examples/checker 2021-12-19T05:11:29,524 copying pele_platform/Examples/checker/input_map_atom_str.yaml -> build/lib/pele_platform/Examples/checker 2021-12-19T05:11:29,529 copying pele_platform/Examples/checker/input_pele_exec.yaml -> build/lib/pele_platform/Examples/checker 2021-12-19T05:11:29,534 copying pele_platform/Examples/checker/input_rotamer.yaml -> build/lib/pele_platform/Examples/checker 2021-12-19T05:11:29,539 copying pele_platform/Examples/checker/input_space.yaml -> build/lib/pele_platform/Examples/checker 2021-12-19T05:11:29,545 copying pele_platform/Examples/checker/input_tab.yaml -> build/lib/pele_platform/Examples/checker 2021-12-19T05:11:29,550 copying pele_platform/Examples/checker/input_template.yaml -> build/lib/pele_platform/Examples/checker 2021-12-19T05:11:29,555 copying pele_platform/Examples/checker/input_underscore.yaml -> build/lib/pele_platform/Examples/checker 2021-12-19T05:11:29,560 copying pele_platform/Examples/checker/input_unk.yaml -> build/lib/pele_platform/Examples/checker 2021-12-19T05:11:29,566 copying pele_platform/Examples/checker/ligand2.pdb -> build/lib/pele_platform/Examples/checker 2021-12-19T05:11:29,572 copying pele_platform/Examples/checker/mapping_complex.pdb -> build/lib/pele_platform/Examples/checker 2021-12-19T05:11:29,642 copying pele_platform/Examples/checker/multiple_simulations.yaml -> build/lib/pele_platform/Examples/checker 2021-12-19T05:11:29,649 copying pele_platform/Examples/checker/negative_residues.pdb -> build/lib/pele_platform/Examples/checker 2021-12-19T05:11:29,657 creating build/lib/pele_platform/Examples/clustering 2021-12-19T05:11:29,661 copying pele_platform/Examples/clustering/summary.csv -> build/lib/pele_platform/Examples/clustering 2021-12-19T05:11:29,669 creating build/lib/pele_platform/Examples/clustering/0 2021-12-19T05:11:29,673 copying pele_platform/Examples/clustering/0/report_1 -> build/lib/pele_platform/Examples/clustering/0 2021-12-19T05:11:29,680 copying pele_platform/Examples/clustering/0/report_2 -> build/lib/pele_platform/Examples/clustering/0 2021-12-19T05:11:29,685 copying pele_platform/Examples/clustering/0/report_3 -> build/lib/pele_platform/Examples/clustering/0 2021-12-19T05:11:29,691 copying pele_platform/Examples/clustering/0/report_4 -> build/lib/pele_platform/Examples/clustering/0 2021-12-19T05:11:29,698 copying pele_platform/Examples/clustering/0/topologyMapping.txt -> build/lib/pele_platform/Examples/clustering/0 2021-12-19T05:11:29,706 copying pele_platform/Examples/clustering/0/trajectory_1.pdb -> build/lib/pele_platform/Examples/clustering/0 2021-12-19T05:11:29,779 copying pele_platform/Examples/clustering/0/trajectory_2.pdb -> build/lib/pele_platform/Examples/clustering/0 2021-12-19T05:11:29,819 copying pele_platform/Examples/clustering/0/trajectory_3.pdb -> build/lib/pele_platform/Examples/clustering/0 2021-12-19T05:11:29,891 copying pele_platform/Examples/clustering/0/trajectory_4.pdb -> build/lib/pele_platform/Examples/clustering/0 2021-12-19T05:11:29,963 creating build/lib/pele_platform/Examples/clustering/0/clustering 2021-12-19T05:11:29,967 copying pele_platform/Examples/clustering/0/clustering/object.pkl -> build/lib/pele_platform/Examples/clustering/0/clustering 2021-12-19T05:11:30,200 copying pele_platform/Examples/clustering/0/clustering/summary.txt -> build/lib/pele_platform/Examples/clustering/0/clustering 2021-12-19T05:11:30,205 creating build/lib/pele_platform/Examples/clustering_xtc 2021-12-19T05:11:30,208 copying pele_platform/Examples/clustering_xtc/water_clustering.yaml -> build/lib/pele_platform/Examples/clustering_xtc 2021-12-19T05:11:30,215 creating build/lib/pele_platform/Examples/clustering_xtc/0 2021-12-19T05:11:30,218 copying pele_platform/Examples/clustering_xtc/0/report_1 -> build/lib/pele_platform/Examples/clustering_xtc/0 2021-12-19T05:11:30,226 copying pele_platform/Examples/clustering_xtc/0/report_2 -> build/lib/pele_platform/Examples/clustering_xtc/0 2021-12-19T05:11:30,233 copying pele_platform/Examples/clustering_xtc/0/report_3 -> build/lib/pele_platform/Examples/clustering_xtc/0 2021-12-19T05:11:30,239 copying pele_platform/Examples/clustering_xtc/0/report_4 -> build/lib/pele_platform/Examples/clustering_xtc/0 2021-12-19T05:11:30,245 copying pele_platform/Examples/clustering_xtc/0/topology.pdb -> build/lib/pele_platform/Examples/clustering_xtc/0 2021-12-19T05:11:30,284 copying pele_platform/Examples/clustering_xtc/0/trajectory_1.xtc -> build/lib/pele_platform/Examples/clustering_xtc/0 2021-12-19T05:11:30,295 copying pele_platform/Examples/clustering_xtc/0/trajectory_2.xtc -> build/lib/pele_platform/Examples/clustering_xtc/0 2021-12-19T05:11:30,304 copying pele_platform/Examples/clustering_xtc/0/trajectory_3.xtc -> build/lib/pele_platform/Examples/clustering_xtc/0 2021-12-19T05:11:30,314 copying pele_platform/Examples/clustering_xtc/0/trajectory_4.xtc -> build/lib/pele_platform/Examples/clustering_xtc/0 2021-12-19T05:11:30,324 creating build/lib/pele_platform/Examples/constraints 2021-12-19T05:11:30,326 copying pele_platform/Examples/constraints/1zop.pdb -> build/lib/pele_platform/Examples/constraints 2021-12-19T05:11:30,357 copying pele_platform/Examples/constraints/4l3a_prep.pdb -> build/lib/pele_platform/Examples/constraints 2021-12-19T05:11:30,409 copying pele_platform/Examples/constraints/4qnr_prep.pdb -> build/lib/pele_platform/Examples/constraints 2021-12-19T05:11:30,460 copying pele_platform/Examples/constraints/4w4o_prep.pdb -> build/lib/pele_platform/Examples/constraints 2021-12-19T05:11:30,493 copying pele_platform/Examples/constraints/4w5i_prep.pdb -> build/lib/pele_platform/Examples/constraints 2021-12-19T05:11:30,524 copying pele_platform/Examples/constraints/4zu9_prep.pdb -> build/lib/pele_platform/Examples/constraints 2021-12-19T05:11:30,632 copying pele_platform/Examples/constraints/ca_constraints.pdb -> build/lib/pele_platform/Examples/constraints 2021-12-19T05:11:30,696 copying pele_platform/Examples/constraints/complex_smiles_error.pdb -> build/lib/pele_platform/Examples/constraints 2021-12-19T05:11:30,738 copying pele_platform/Examples/constraints/fail_input_permissive_constraints.yaml -> build/lib/pele_platform/Examples/constraints 2021-12-19T05:11:30,743 copying pele_platform/Examples/constraints/input_all_metal_constraints.yaml -> build/lib/pele_platform/Examples/constraints 2021-12-19T05:11:30,747 copying pele_platform/Examples/constraints/input_ca_noppp.yaml -> build/lib/pele_platform/Examples/constraints 2021-12-19T05:11:30,752 copying pele_platform/Examples/constraints/input_ca_ppp.yaml -> build/lib/pele_platform/Examples/constraints 2021-12-19T05:11:30,756 copying pele_platform/Examples/constraints/input_constrain_smarts.yaml -> build/lib/pele_platform/Examples/constraints 2021-12-19T05:11:30,760 copying pele_platform/Examples/constraints/input_constrain_smiles.yaml -> build/lib/pele_platform/Examples/constraints 2021-12-19T05:11:30,765 copying pele_platform/Examples/constraints/input_external_constraints.yaml -> build/lib/pele_platform/Examples/constraints 2021-12-19T05:11:30,769 copying pele_platform/Examples/constraints/input_ignore.yaml -> build/lib/pele_platform/Examples/constraints 2021-12-19T05:11:30,774 copying pele_platform/Examples/constraints/input_k.yaml -> build/lib/pele_platform/Examples/constraints 2021-12-19T05:11:30,778 copying pele_platform/Examples/constraints/input_metals.yaml -> build/lib/pele_platform/Examples/constraints 2021-12-19T05:11:30,783 copying pele_platform/Examples/constraints/input_no_metal_constraints.yaml -> build/lib/pele_platform/Examples/constraints 2021-12-19T05:11:30,787 copying pele_platform/Examples/constraints/input_permissive_exception.yaml -> build/lib/pele_platform/Examples/constraints 2021-12-19T05:11:30,792 copying pele_platform/Examples/constraints/input_smiles_error.yaml -> build/lib/pele_platform/Examples/constraints 2021-12-19T05:11:30,796 copying pele_platform/Examples/constraints/input_square_planar.yaml -> build/lib/pele_platform/Examples/constraints 2021-12-19T05:11:30,800 copying pele_platform/Examples/constraints/input_square_planar_polarisation.yaml -> build/lib/pele_platform/Examples/constraints 2021-12-19T05:11:30,805 copying pele_platform/Examples/constraints/input_tetrahedral.yaml -> build/lib/pele_platform/Examples/constraints 2021-12-19T05:11:30,809 copying pele_platform/Examples/constraints/no_connects.pdb -> build/lib/pele_platform/Examples/constraints 2021-12-19T05:11:30,814 copying pele_platform/Examples/constraints/pass_input_permissive_constraints.yaml -> build/lib/pele_platform/Examples/constraints 2021-12-19T05:11:30,818 creating build/lib/pele_platform/Examples/covalent_docking 2021-12-19T05:11:30,820 copying pele_platform/Examples/covalent_docking/5XXD_prepared.pdb -> build/lib/pele_platform/Examples/covalent_docking 2021-12-19T05:11:30,878 copying pele_platform/Examples/covalent_docking/6M06_prepared.pdb -> build/lib/pele_platform/Examples/covalent_docking 2021-12-19T05:11:30,930 copying pele_platform/Examples/covalent_docking/6P0M_prepared.pdb -> build/lib/pele_platform/Examples/covalent_docking 2021-12-19T05:11:30,967 copying pele_platform/Examples/covalent_docking/input1.yaml -> build/lib/pele_platform/Examples/covalent_docking 2021-12-19T05:11:30,971 copying pele_platform/Examples/covalent_docking/input2.yaml -> build/lib/pele_platform/Examples/covalent_docking 2021-12-19T05:11:30,976 copying pele_platform/Examples/covalent_docking/input3.yaml -> build/lib/pele_platform/Examples/covalent_docking 2021-12-19T05:11:30,980 copying pele_platform/Examples/covalent_docking/input_defaults.yaml -> build/lib/pele_platform/Examples/covalent_docking 2021-12-19T05:11:30,986 copying pele_platform/Examples/covalent_docking/input_defaults_refinement.yaml -> build/lib/pele_platform/Examples/covalent_docking 2021-12-19T05:11:30,993 creating build/lib/pele_platform/Examples/enzyme_engineering 2021-12-19T05:11:30,995 copying pele_platform/Examples/enzyme_engineering/restart_saturated_mutagenesis.yaml -> build/lib/pele_platform/Examples/enzyme_engineering 2021-12-19T05:11:31,002 copying pele_platform/Examples/enzyme_engineering/saturated_mutagenesis.yaml -> build/lib/pele_platform/Examples/enzyme_engineering 2021-12-19T05:11:31,007 copying pele_platform/Examples/enzyme_engineering/wrong_cpus.yaml -> build/lib/pele_platform/Examples/enzyme_engineering 2021-12-19T05:11:31,011 creating build/lib/pele_platform/Examples/enzyme_engineering/directory_to_restart 2021-12-19T05:11:31,013 copying pele_platform/Examples/enzyme_engineering/directory_to_restart/completed_mutations.log -> build/lib/pele_platform/Examples/enzyme_engineering/directory_to_restart 2021-12-19T05:11:31,018 creating build/lib/pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_1 2021-12-19T05:11:31,019 copying pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_1/ANL.mae -> build/lib/pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_1 2021-12-19T05:11:31,025 copying pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_1/adaptive.conf -> build/lib/pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_1 2021-12-19T05:11:31,030 copying pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_1/pele.conf -> build/lib/pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_1 2021-12-19T05:11:31,036 copying pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_1/restart_saturated_mutagenesis.yaml -> build/lib/pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_1 2021-12-19T05:11:31,041 creating build/lib/pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_1/DataLocal 2021-12-19T05:11:31,041 creating build/lib/pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_1/DataLocal/LigandRotamerLibs 2021-12-19T05:11:31,044 copying pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_1/DataLocal/LigandRotamerLibs/ANL.rot.assign -> build/lib/pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_1/DataLocal/LigandRotamerLibs 2021-12-19T05:11:31,049 creating build/lib/pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_1/DataLocal/Templates 2021-12-19T05:11:31,050 creating build/lib/pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_1/DataLocal/Templates/OPLS2005 2021-12-19T05:11:31,051 creating build/lib/pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_1/DataLocal/Templates/OPLS2005/HeteroAtoms 2021-12-19T05:11:31,054 copying pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_1/DataLocal/Templates/OPLS2005/HeteroAtoms/anlz -> build/lib/pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_1/DataLocal/Templates/OPLS2005/HeteroAtoms 2021-12-19T05:11:31,060 creating build/lib/pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_1/input 2021-12-19T05:11:31,062 copying pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_1/input/T454A.pdb -> build/lib/pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_1/input 2021-12-19T05:11:31,123 copying pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_1/input/T454A_processed.pdb -> build/lib/pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_1/input 2021-12-19T05:11:31,184 copying pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_1/input/T454D.pdb -> build/lib/pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_1/input 2021-12-19T05:11:31,245 copying pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_1/input/T454D_processed.pdb -> build/lib/pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_1/input 2021-12-19T05:11:31,305 copying pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_1/input/ligand.pdb -> build/lib/pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_1/input 2021-12-19T05:11:31,313 copying pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_1/input/receptor.pdb -> build/lib/pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_1/input 2021-12-19T05:11:31,377 creating build/lib/pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_1/output 2021-12-19T05:11:31,381 copying pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_1/output/originalControlFile.conf -> build/lib/pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_1/output 2021-12-19T05:11:31,390 creating build/lib/pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_1/output/0 2021-12-19T05:11:31,393 copying pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_1/output/0/topologyMapping.txt -> build/lib/pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_1/output/0 2021-12-19T05:11:31,401 creating build/lib/pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_1/output/0/clustering 2021-12-19T05:11:31,405 copying pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_1/output/0/clustering/object.pkl -> build/lib/pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_1/output/0/clustering 2021-12-19T05:11:31,412 copying pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_1/output/0/clustering/summary.txt -> build/lib/pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_1/output/0/clustering 2021-12-19T05:11:31,417 creating build/lib/pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_1/output/T454A 2021-12-19T05:11:31,420 copying pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_1/output/T454A/report_1 -> build/lib/pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_1/output/T454A 2021-12-19T05:11:31,426 copying pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_1/output/T454A/report_3 -> build/lib/pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_1/output/T454A 2021-12-19T05:11:31,431 copying pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_1/output/T454A/trajectory_1.pdb -> build/lib/pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_1/output/T454A 2021-12-19T05:11:31,546 copying pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_1/output/T454A/trajectory_3.pdb -> build/lib/pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_1/output/T454A 2021-12-19T05:11:31,667 creating build/lib/pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_1/output/T454D 2021-12-19T05:11:31,671 copying pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_1/output/T454D/report_2 -> build/lib/pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_1/output/T454D 2021-12-19T05:11:31,679 copying pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_1/output/T454D/report_4 -> build/lib/pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_1/output/T454D 2021-12-19T05:11:31,688 copying pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_1/output/T454D/trajectory_2.pdb -> build/lib/pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_1/output/T454D 2021-12-19T05:11:31,804 copying pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_1/output/T454D/trajectory_4.pdb -> build/lib/pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_1/output/T454D 2021-12-19T05:11:31,923 creating build/lib/pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_1/output/synchronization 2021-12-19T05:11:31,925 copying pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_1/output/synchronization/syncFile.lock -> build/lib/pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_1/output/synchronization 2021-12-19T05:11:31,931 creating build/lib/pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_1/output/topologies 2021-12-19T05:11:31,934 copying pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_1/output/topologies/topologies.pkl -> build/lib/pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_1/output/topologies 2021-12-19T05:11:32,039 copying pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_1/output/topologies/topology_0.pdb -> build/lib/pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_1/output/topologies 2021-12-19T05:11:32,104 copying pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_1/output/topologies/topology_1.pdb -> build/lib/pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_1/output/topologies 2021-12-19T05:11:32,168 creating build/lib/pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_1/tmp_output 2021-12-19T05:11:32,172 copying pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_1/tmp_output/controlFile0.conf -> build/lib/pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_1/tmp_output 2021-12-19T05:11:32,181 copying pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_1/tmp_output/initial_0_0.pdb -> build/lib/pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_1/tmp_output 2021-12-19T05:11:32,245 copying pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_1/tmp_output/initial_0_1.pdb -> build/lib/pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_1/tmp_output 2021-12-19T05:11:32,309 creating build/lib/pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_2 2021-12-19T05:11:32,311 copying pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_2/ANL.mae -> build/lib/pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_2 2021-12-19T05:11:32,318 copying pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_2/adaptive.conf -> build/lib/pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_2 2021-12-19T05:11:32,325 copying pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_2/pele.conf -> build/lib/pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_2 2021-12-19T05:11:32,330 copying pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_2/restart_saturated_mutagenesis.yaml -> build/lib/pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_2 2021-12-19T05:11:32,334 creating build/lib/pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_2/input 2021-12-19T05:11:32,336 copying pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_2/input/T454E.pdb -> build/lib/pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_2/input 2021-12-19T05:11:32,397 copying pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_2/input/T454E_processed.pdb -> build/lib/pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_2/input 2021-12-19T05:11:32,460 copying pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_2/input/ligand.pdb -> build/lib/pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_2/input 2021-12-19T05:11:32,466 copying pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_2/input/receptor.pdb -> build/lib/pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_2/input 2021-12-19T05:11:32,530 creating build/lib/pele_platform/Examples/enzyme_engineering/pdb_files 2021-12-19T05:11:32,532 copying pele_platform/Examples/enzyme_engineering/pdb_files/T454A.pdb -> build/lib/pele_platform/Examples/enzyme_engineering/pdb_files 2021-12-19T05:11:32,596 copying pele_platform/Examples/enzyme_engineering/pdb_files/T454D.pdb -> build/lib/pele_platform/Examples/enzyme_engineering/pdb_files 2021-12-19T05:11:32,659 copying pele_platform/Examples/enzyme_engineering/pdb_files/T454E.pdb -> build/lib/pele_platform/Examples/enzyme_engineering/pdb_files 2021-12-19T05:11:32,723 creating build/lib/pele_platform/Examples/exit 2021-12-19T05:11:32,725 copying pele_platform/Examples/exit/input.yaml -> build/lib/pele_platform/Examples/exit 2021-12-19T05:11:32,732 copying pele_platform/Examples/exit/input_defaults.yaml -> build/lib/pele_platform/Examples/exit 2021-12-19T05:11:32,738 creating build/lib/pele_platform/Examples/exit_soft 2021-12-19T05:11:32,741 copying pele_platform/Examples/exit_soft/input.yaml -> build/lib/pele_platform/Examples/exit_soft 2021-12-19T05:11:32,748 copying pele_platform/Examples/exit_soft/input_defaults.yaml -> build/lib/pele_platform/Examples/exit_soft 2021-12-19T05:11:32,753 creating build/lib/pele_platform/Examples/flags 2021-12-19T05:11:32,755 copying pele_platform/Examples/flags/input.yaml -> build/lib/pele_platform/Examples/flags 2021-12-19T05:11:32,760 creating build/lib/pele_platform/Examples/frag 2021-12-19T05:11:32,762 copying pele_platform/Examples/frag/1dyi_no_waters.pdb -> build/lib/pele_platform/Examples/frag 2021-12-19T05:11:32,786 copying pele_platform/Examples/frag/1dyi_waters.pdb -> build/lib/pele_platform/Examples/frag 2021-12-19T05:11:32,812 copying pele_platform/Examples/frag/1w7h_preparation_structure_2w.pdb -> build/lib/pele_platform/Examples/frag 2021-12-19T05:11:32,864 copying pele_platform/Examples/frag/1w7h_preparation_structure_2w_processed.pdb -> build/lib/pele_platform/Examples/frag 2021-12-19T05:11:32,915 copying pele_platform/Examples/frag/amino.pdb -> build/lib/pele_platform/Examples/frag 2021-12-19T05:11:32,922 copying pele_platform/Examples/frag/analysis.conf -> build/lib/pele_platform/Examples/frag 2021-12-19T05:11:32,928 copying pele_platform/Examples/frag/core.pdb -> build/lib/pele_platform/Examples/frag 2021-12-19T05:11:32,934 copying pele_platform/Examples/frag/flags.conf -> build/lib/pele_platform/Examples/frag 2021-12-19T05:11:32,938 copying pele_platform/Examples/frag/input_ai.yaml -> build/lib/pele_platform/Examples/frag 2021-12-19T05:11:32,943 copying pele_platform/Examples/frag/input_core.yaml -> build/lib/pele_platform/Examples/frag 2021-12-19T05:11:32,948 copying pele_platform/Examples/frag/input_core_sdf.yaml -> build/lib/pele_platform/Examples/frag 2021-12-19T05:11:32,953 copying pele_platform/Examples/frag/input_flags.yaml -> build/lib/pele_platform/Examples/frag 2021-12-19T05:11:32,959 copying pele_platform/Examples/frag/input_frag_waters.yaml -> build/lib/pele_platform/Examples/frag 2021-12-19T05:11:32,966 copying pele_platform/Examples/frag/input_fragment_atom.yaml -> build/lib/pele_platform/Examples/frag 2021-12-19T05:11:32,972 copying pele_platform/Examples/frag/input_lib_pdb.yaml -> build/lib/pele_platform/Examples/frag 2021-12-19T05:11:32,977 copying pele_platform/Examples/frag/input_lib_sdf.yaml -> build/lib/pele_platform/Examples/frag 2021-12-19T05:11:32,982 copying pele_platform/Examples/frag/input_point_analysis.yaml -> build/lib/pele_platform/Examples/frag 2021-12-19T05:11:32,986 copying pele_platform/Examples/frag/input_sim.yaml -> build/lib/pele_platform/Examples/frag 2021-12-19T05:11:32,991 copying pele_platform/Examples/frag/input_sim_xtc.yaml -> build/lib/pele_platform/Examples/frag 2021-12-19T05:11:32,997 copying pele_platform/Examples/frag/input_symmetry.yaml -> build/lib/pele_platform/Examples/frag 2021-12-19T05:11:33,003 copying pele_platform/Examples/frag/ligands.sdf -> build/lib/pele_platform/Examples/frag 2021-12-19T05:11:33,010 copying pele_platform/Examples/frag/ligands_water.sdf -> build/lib/pele_platform/Examples/frag 2021-12-19T05:11:33,016 copying pele_platform/Examples/frag/sequential.conf -> build/lib/pele_platform/Examples/frag 2021-12-19T05:11:33,021 creating build/lib/pele_platform/Examples/frag/analysis_data 2021-12-19T05:11:33,022 creating build/lib/pele_platform/Examples/frag/analysis_data/1w7h_preparation_structure_2w_processed_frag_mol1C3-H2C1-H1 2021-12-19T05:11:33,023 creating build/lib/pele_platform/Examples/frag/analysis_data/1w7h_preparation_structure_2w_processed_frag_mol1C3-H2C1-H1/sampling_result 2021-12-19T05:11:33,026 copying pele_platform/Examples/frag/analysis_data/1w7h_preparation_structure_2w_processed_frag_mol1C3-H2C1-H1/sampling_result/report_1 -> build/lib/pele_platform/Examples/frag/analysis_data/1w7h_preparation_structure_2w_processed_frag_mol1C3-H2C1-H1/sampling_result 2021-12-19T05:11:33,031 copying pele_platform/Examples/frag/analysis_data/1w7h_preparation_structure_2w_processed_frag_mol1C3-H2C1-H1/sampling_result/report_2 -> build/lib/pele_platform/Examples/frag/analysis_data/1w7h_preparation_structure_2w_processed_frag_mol1C3-H2C1-H1/sampling_result 2021-12-19T05:11:33,036 copying pele_platform/Examples/frag/analysis_data/1w7h_preparation_structure_2w_processed_frag_mol1C3-H2C1-H1/sampling_result/trajectory_1.pdb -> build/lib/pele_platform/Examples/frag/analysis_data/1w7h_preparation_structure_2w_processed_frag_mol1C3-H2C1-H1/sampling_result 2021-12-19T05:11:33,132 copying pele_platform/Examples/frag/analysis_data/1w7h_preparation_structure_2w_processed_frag_mol1C3-H2C1-H1/sampling_result/trajectory_2.pdb -> build/lib/pele_platform/Examples/frag/analysis_data/1w7h_preparation_structure_2w_processed_frag_mol1C3-H2C1-H1/sampling_result 2021-12-19T05:11:33,227 creating build/lib/pele_platform/Examples/frag/analysis_data/1w7h_preparation_structure_2w_processed_frag_mol1C3-H2C1-H1/top_result 2021-12-19T05:11:33,230 copying pele_platform/Examples/frag/analysis_data/1w7h_preparation_structure_2w_processed_frag_mol1C3-H2C1-H1/top_result/epochsampling_result_trajectory_1.1_BindingEnergy-23.4636.pdb -> build/lib/pele_platform/Examples/frag/analysis_data/1w7h_preparation_structure_2w_processed_frag_mol1C3-H2C1-H1/top_result 2021-12-19T05:11:33,282 copying pele_platform/Examples/frag/analysis_data/1w7h_preparation_structure_2w_processed_frag_mol1C3-H2C1-H1/top_result/epochsampling_result_trajectory_2.1_BindingEnergy-25.1634.pdb -> build/lib/pele_platform/Examples/frag/analysis_data/1w7h_preparation_structure_2w_processed_frag_mol1C3-H2C1-H1/top_result 2021-12-19T05:11:33,333 creating build/lib/pele_platform/Examples/frag/checker 2021-12-19T05:11:33,335 copying pele_platform/Examples/frag/checker/4RFM_proc.pdb -> build/lib/pele_platform/Examples/frag/checker 2021-12-19T05:11:33,342 copying pele_platform/Examples/frag/checker/4RFM_series.sdf -> build/lib/pele_platform/Examples/frag/checker 2021-12-19T05:11:33,352 copying pele_platform/Examples/frag/checker/receptor.sdf -> build/lib/pele_platform/Examples/frag/checker 2021-12-19T05:11:33,383 creating build/lib/pele_platform/Examples/frag/pdb_test_lib 2021-12-19T05:11:33,386 copying pele_platform/Examples/frag/pdb_test_lib/mol1.pdb -> build/lib/pele_platform/Examples/frag/pdb_test_lib 2021-12-19T05:11:33,394 copying pele_platform/Examples/frag/pdb_test_lib/mol2.pdb -> build/lib/pele_platform/Examples/frag/pdb_test_lib 2021-12-19T05:11:33,402 creating build/lib/pele_platform/Examples/frag/sdf_joiner 2021-12-19T05:11:33,405 copying pele_platform/Examples/frag/sdf_joiner/13_serie.sdf -> build/lib/pele_platform/Examples/frag/sdf_joiner 2021-12-19T05:11:33,417 copying pele_platform/Examples/frag/sdf_joiner/4RFM_core_sc.pdb -> build/lib/pele_platform/Examples/frag/sdf_joiner 2021-12-19T05:11:33,467 copying pele_platform/Examples/frag/sdf_joiner/4RFM_proc.pdb -> build/lib/pele_platform/Examples/frag/sdf_joiner 2021-12-19T05:11:33,521 copying pele_platform/Examples/frag/sdf_joiner/4RFM_series.sdf -> build/lib/pele_platform/Examples/frag/sdf_joiner 2021-12-19T05:11:33,531 copying pele_platform/Examples/frag/sdf_joiner/core2.pdb -> build/lib/pele_platform/Examples/frag/sdf_joiner 2021-12-19T05:11:33,573 copying pele_platform/Examples/frag/sdf_joiner/core3.pdb -> build/lib/pele_platform/Examples/frag/sdf_joiner 2021-12-19T05:11:33,593 copying pele_platform/Examples/frag/sdf_joiner/frag.sdf -> build/lib/pele_platform/Examples/frag/sdf_joiner 2021-12-19T05:11:33,602 copying pele_platform/Examples/frag/sdf_joiner/frag.yml -> build/lib/pele_platform/Examples/frag/sdf_joiner 2021-12-19T05:11:33,609 copying pele_platform/Examples/frag/sdf_joiner/frag2.sdf -> build/lib/pele_platform/Examples/frag/sdf_joiner 2021-12-19T05:11:33,621 copying pele_platform/Examples/frag/sdf_joiner/frag2.yml -> build/lib/pele_platform/Examples/frag/sdf_joiner 2021-12-19T05:11:33,628 copying pele_platform/Examples/frag/sdf_joiner/frag3.sdf -> build/lib/pele_platform/Examples/frag/sdf_joiner 2021-12-19T05:11:33,639 copying pele_platform/Examples/frag/sdf_joiner/frag3.yml -> build/lib/pele_platform/Examples/frag/sdf_joiner 2021-12-19T05:11:33,646 copying pele_platform/Examples/frag/sdf_joiner/frag31.sdf -> build/lib/pele_platform/Examples/frag/sdf_joiner 2021-12-19T05:11:33,656 copying pele_platform/Examples/frag/sdf_joiner/frag4.yml -> build/lib/pele_platform/Examples/frag/sdf_joiner 2021-12-19T05:11:33,661 copying pele_platform/Examples/frag/sdf_joiner/frag5.yml -> build/lib/pele_platform/Examples/frag/sdf_joiner 2021-12-19T05:11:33,666 copying pele_platform/Examples/frag/sdf_joiner/glide-dockSARS_core.pdb -> build/lib/pele_platform/Examples/frag/sdf_joiner 2021-12-19T05:11:33,744 creating build/lib/pele_platform/Examples/frag/sdf_test_lib 2021-12-19T05:11:33,746 copying pele_platform/Examples/frag/sdf_test_lib/test_library.sdf -> build/lib/pele_platform/Examples/frag/sdf_test_lib 2021-12-19T05:11:33,752 creating build/lib/pele_platform/Examples/global 2021-12-19T05:11:33,755 copying pele_platform/Examples/global/input.yaml -> build/lib/pele_platform/Examples/global 2021-12-19T05:11:33,762 copying pele_platform/Examples/global/input_defaults.yaml -> build/lib/pele_platform/Examples/global 2021-12-19T05:11:33,768 copying pele_platform/Examples/global/input_inputs.yaml -> build/lib/pele_platform/Examples/global 2021-12-19T05:11:33,774 copying pele_platform/Examples/global/input_inputs_asterisc.yaml -> build/lib/pele_platform/Examples/global 2021-12-19T05:11:33,780 creating build/lib/pele_platform/Examples/gpcr 2021-12-19T05:11:33,783 copying pele_platform/Examples/gpcr/complex.pdb -> build/lib/pele_platform/Examples/gpcr 2021-12-19T05:11:33,828 copying pele_platform/Examples/gpcr/complex_processed.pdb -> build/lib/pele_platform/Examples/gpcr 2021-12-19T05:11:33,870 copying pele_platform/Examples/gpcr/input.yaml -> build/lib/pele_platform/Examples/gpcr 2021-12-19T05:11:33,876 copying pele_platform/Examples/gpcr/input_atom_error.yaml -> build/lib/pele_platform/Examples/gpcr 2021-12-19T05:11:33,882 copying pele_platform/Examples/gpcr/input_defaults.yaml -> build/lib/pele_platform/Examples/gpcr 2021-12-19T05:11:33,888 copying pele_platform/Examples/gpcr/input_defaults2.yaml -> build/lib/pele_platform/Examples/gpcr 2021-12-19T05:11:33,894 creating build/lib/pele_platform/Examples/induced_fit 2021-12-19T05:11:33,896 copying pele_platform/Examples/induced_fit/input_auto_clustering.yaml -> build/lib/pele_platform/Examples/induced_fit 2021-12-19T05:11:33,901 copying pele_platform/Examples/induced_fit/input_exhaustive.yaml -> build/lib/pele_platform/Examples/induced_fit 2021-12-19T05:11:33,906 copying pele_platform/Examples/induced_fit/input_exhaustive_defaults.yaml -> build/lib/pele_platform/Examples/induced_fit 2021-12-19T05:11:33,911 copying pele_platform/Examples/induced_fit/input_fast.yaml -> build/lib/pele_platform/Examples/induced_fit 2021-12-19T05:11:33,916 copying pele_platform/Examples/induced_fit/input_fast_defaults.yaml -> build/lib/pele_platform/Examples/induced_fit 2021-12-19T05:11:33,922 copying pele_platform/Examples/induced_fit/input_mae.yaml -> build/lib/pele_platform/Examples/induced_fit 2021-12-19T05:11:33,928 creating build/lib/pele_platform/Examples/inputs 2021-12-19T05:11:33,931 copying pele_platform/Examples/inputs/input.yaml -> build/lib/pele_platform/Examples/inputs 2021-12-19T05:11:33,938 copying pele_platform/Examples/inputs/mn4.sl -> build/lib/pele_platform/Examples/inputs 2021-12-19T05:11:33,944 copying pele_platform/Examples/inputs/nord3.sge -> build/lib/pele_platform/Examples/inputs 2021-12-19T05:11:33,951 creating build/lib/pele_platform/Examples/interaction_restrictions 2021-12-19T05:11:33,954 copying pele_platform/Examples/interaction_restrictions/complex.pdb -> build/lib/pele_platform/Examples/interaction_restrictions 2021-12-19T05:11:34,020 copying pele_platform/Examples/interaction_restrictions/input.yaml -> build/lib/pele_platform/Examples/interaction_restrictions 2021-12-19T05:11:34,027 copying pele_platform/Examples/interaction_restrictions/input_error.yaml -> build/lib/pele_platform/Examples/interaction_restrictions 2021-12-19T05:11:34,033 copying pele_platform/Examples/interaction_restrictions/input_error_2.yaml -> build/lib/pele_platform/Examples/interaction_restrictions 2021-12-19T05:11:34,039 creating build/lib/pele_platform/Examples/interaction_restrictions/out 2021-12-19T05:11:34,041 copying pele_platform/Examples/interaction_restrictions/out/expected_conditions.txt -> build/lib/pele_platform/Examples/interaction_restrictions/out 2021-12-19T05:11:34,046 copying pele_platform/Examples/interaction_restrictions/out/expected_metrics.txt -> build/lib/pele_platform/Examples/interaction_restrictions/out 2021-12-19T05:11:34,051 creating build/lib/pele_platform/Examples/ligand_conformations 2021-12-19T05:11:34,053 copying pele_platform/Examples/ligand_conformations/1.pdb -> build/lib/pele_platform/Examples/ligand_conformations 2021-12-19T05:11:34,058 copying pele_platform/Examples/ligand_conformations/2.pdb -> build/lib/pele_platform/Examples/ligand_conformations 2021-12-19T05:11:34,065 copying pele_platform/Examples/ligand_conformations/3.pdb -> build/lib/pele_platform/Examples/ligand_conformations 2021-12-19T05:11:34,072 copying pele_platform/Examples/ligand_conformations/input.yaml -> build/lib/pele_platform/Examples/ligand_conformations 2021-12-19T05:11:34,078 creating build/lib/pele_platform/Examples/minimum_steps 2021-12-19T05:11:34,080 copying pele_platform/Examples/minimum_steps/complex.pdb -> build/lib/pele_platform/Examples/minimum_steps 2021-12-19T05:11:34,146 copying pele_platform/Examples/minimum_steps/input.yaml -> build/lib/pele_platform/Examples/minimum_steps 2021-12-19T05:11:34,152 creating build/lib/pele_platform/Examples/out_in 2021-12-19T05:11:34,154 copying pele_platform/Examples/out_in/1_3ZON_complex.pdb -> build/lib/pele_platform/Examples/out_in 2021-12-19T05:11:34,196 copying pele_platform/Examples/out_in/input.yaml -> build/lib/pele_platform/Examples/out_in 2021-12-19T05:11:34,202 copying pele_platform/Examples/out_in/input_auto_clustering.yaml -> build/lib/pele_platform/Examples/out_in 2021-12-19T05:11:34,209 copying pele_platform/Examples/out_in/input_box_center.yaml -> build/lib/pele_platform/Examples/out_in 2021-12-19T05:11:34,215 copying pele_platform/Examples/out_in/input_default.yaml -> build/lib/pele_platform/Examples/out_in 2021-12-19T05:11:34,222 copying pele_platform/Examples/out_in/input_flag_error.yaml -> build/lib/pele_platform/Examples/out_in 2021-12-19T05:11:34,226 copying pele_platform/Examples/out_in/input_metrics.yaml -> build/lib/pele_platform/Examples/out_in 2021-12-19T05:11:34,231 creating build/lib/pele_platform/Examples/pca 2021-12-19T05:11:34,233 copying pele_platform/Examples/pca/1.pdb -> build/lib/pele_platform/Examples/pca 2021-12-19T05:11:34,274 copying pele_platform/Examples/pca/2.pdb -> build/lib/pele_platform/Examples/pca 2021-12-19T05:11:34,317 copying pele_platform/Examples/pca/3.pdb -> build/lib/pele_platform/Examples/pca 2021-12-19T05:11:34,361 copying pele_platform/Examples/pca/input.yaml -> build/lib/pele_platform/Examples/pca 2021-12-19T05:11:34,367 copying pele_platform/Examples/pca/input_str.yaml -> build/lib/pele_platform/Examples/pca 2021-12-19T05:11:34,374 creating build/lib/pele_platform/Examples/preparation 2021-12-19T05:11:34,376 copying pele_platform/Examples/preparation/6qmk_correct.pdb -> build/lib/pele_platform/Examples/preparation 2021-12-19T05:11:34,426 copying pele_platform/Examples/preparation/6qmk_repeated.pdb -> build/lib/pele_platform/Examples/preparation 2021-12-19T05:11:34,484 copying pele_platform/Examples/preparation/complex.pdb -> build/lib/pele_platform/Examples/preparation 2021-12-19T05:11:34,521 copying pele_platform/Examples/preparation/complex_2.pdb -> build/lib/pele_platform/Examples/preparation 2021-12-19T05:11:34,581 copying pele_platform/Examples/preparation/input.yaml -> build/lib/pele_platform/Examples/preparation 2021-12-19T05:11:34,587 copying pele_platform/Examples/preparation/input_nonstandard.yaml -> build/lib/pele_platform/Examples/preparation 2021-12-19T05:11:34,594 copying pele_platform/Examples/preparation/input_space.yaml -> build/lib/pele_platform/Examples/preparation 2021-12-19T05:11:34,601 copying pele_platform/Examples/preparation/parametrization_flags.yaml -> build/lib/pele_platform/Examples/preparation 2021-12-19T05:11:34,607 creating build/lib/pele_platform/Examples/production 2021-12-19T05:11:34,610 copying pele_platform/Examples/production/input.sl -> build/lib/pele_platform/Examples/production 2021-12-19T05:11:34,615 copying pele_platform/Examples/production/input_mae.yaml -> build/lib/pele_platform/Examples/production 2021-12-19T05:11:34,619 creating build/lib/pele_platform/Examples/randomize 2021-12-19T05:11:34,622 copying pele_platform/Examples/randomize/ligand1.pdb -> build/lib/pele_platform/Examples/randomize 2021-12-19T05:11:34,628 copying pele_platform/Examples/randomize/ligand2.pdb -> build/lib/pele_platform/Examples/randomize 2021-12-19T05:11:34,635 copying pele_platform/Examples/randomize/ligand3.pdb -> build/lib/pele_platform/Examples/randomize 2021-12-19T05:11:34,643 copying pele_platform/Examples/randomize/receptor.pdb -> build/lib/pele_platform/Examples/randomize 2021-12-19T05:11:34,691 copying pele_platform/Examples/randomize/ref_ligand.pdb -> build/lib/pele_platform/Examples/randomize 2021-12-19T05:11:34,699 creating build/lib/pele_platform/Examples/rescoring 2021-12-19T05:11:34,703 copying pele_platform/Examples/rescoring/input.yaml -> build/lib/pele_platform/Examples/rescoring 2021-12-19T05:11:34,712 copying pele_platform/Examples/rescoring/input_defaults.yaml -> build/lib/pele_platform/Examples/rescoring 2021-12-19T05:11:34,717 creating build/lib/pele_platform/Examples/restart 2021-12-19T05:11:34,720 copying pele_platform/Examples/restart/restart.yaml -> build/lib/pele_platform/Examples/restart 2021-12-19T05:11:34,726 creating build/lib/pele_platform/Examples/singularity 2021-12-19T05:11:34,729 copying pele_platform/Examples/singularity/input_adaptive.yaml -> build/lib/pele_platform/Examples/singularity 2021-12-19T05:11:34,735 copying pele_platform/Examples/singularity/input_adaptive_mpi_params.yaml -> build/lib/pele_platform/Examples/singularity 2021-12-19T05:11:34,741 copying pele_platform/Examples/singularity/input_frag.yaml -> build/lib/pele_platform/Examples/singularity 2021-12-19T05:11:34,747 creating build/lib/pele_platform/Examples/site_finder 2021-12-19T05:11:34,750 copying pele_platform/Examples/site_finder/complex.pdb -> build/lib/pele_platform/Examples/site_finder 2021-12-19T05:11:34,800 copying pele_platform/Examples/site_finder/global.yaml -> build/lib/pele_platform/Examples/site_finder 2021-12-19T05:11:34,808 copying pele_platform/Examples/site_finder/input_custom_box.yaml -> build/lib/pele_platform/Examples/site_finder 2021-12-19T05:11:34,815 copying pele_platform/Examples/site_finder/input_folder.yaml -> build/lib/pele_platform/Examples/site_finder 2021-12-19T05:11:34,820 copying pele_platform/Examples/site_finder/input_global.yaml -> build/lib/pele_platform/Examples/site_finder 2021-12-19T05:11:34,826 copying pele_platform/Examples/site_finder/input_global_xtc.yaml -> build/lib/pele_platform/Examples/site_finder 2021-12-19T05:11:34,832 copying pele_platform/Examples/site_finder/input_restart.yaml -> build/lib/pele_platform/Examples/site_finder 2021-12-19T05:11:34,840 copying pele_platform/Examples/site_finder/input_skipref.yaml -> build/lib/pele_platform/Examples/site_finder 2021-12-19T05:11:34,846 copying pele_platform/Examples/site_finder/local.yaml -> build/lib/pele_platform/Examples/site_finder 2021-12-19T05:11:34,853 creating build/lib/pele_platform/Examples/tutorials 2021-12-19T05:11:34,854 creating build/lib/pele_platform/Examples/tutorials/gpcr 2021-12-19T05:11:34,856 copying pele_platform/Examples/tutorials/gpcr/complex.pdb -> build/lib/pele_platform/Examples/tutorials/gpcr 2021-12-19T05:11:34,897 copying pele_platform/Examples/tutorials/gpcr/input.yaml -> build/lib/pele_platform/Examples/tutorials/gpcr 2021-12-19T05:11:34,902 creating build/lib/pele_platform/Examples/tutorials/induced_fit 2021-12-19T05:11:34,904 copying pele_platform/Examples/tutorials/induced_fit/docking.pdb -> build/lib/pele_platform/Examples/tutorials/induced_fit 2021-12-19T05:11:34,970 copying pele_platform/Examples/tutorials/induced_fit/input.yaml -> build/lib/pele_platform/Examples/tutorials/induced_fit 2021-12-19T05:11:34,975 creating build/lib/pele_platform/Examples/tutorials/ppi 2021-12-19T05:11:34,977 copying pele_platform/Examples/tutorials/ppi/4yy6_ligand.pdb -> build/lib/pele_platform/Examples/tutorials/ppi 2021-12-19T05:11:34,984 copying pele_platform/Examples/tutorials/ppi/4yy6_prep.pdb -> build/lib/pele_platform/Examples/tutorials/ppi 2021-12-19T05:11:35,008 copying pele_platform/Examples/tutorials/ppi/input.yaml -> build/lib/pele_platform/Examples/tutorials/ppi 2021-12-19T05:11:35,012 creating build/lib/pele_platform/Examples/water 2021-12-19T05:11:35,014 copying pele_platform/Examples/water/complex_induced.pdb -> build/lib/pele_platform/Examples/water 2021-12-19T05:11:35,035 copying pele_platform/Examples/water/complex_ref_LESSH2O.pdb -> build/lib/pele_platform/Examples/water 2021-12-19T05:11:35,083 copying pele_platform/Examples/water/input_all.yaml -> build/lib/pele_platform/Examples/water 2021-12-19T05:11:35,090 copying pele_platform/Examples/water/input_bs.yaml -> build/lib/pele_platform/Examples/water 2021-12-19T05:11:35,096 copying pele_platform/Examples/water/input_bs_defaults.yaml -> build/lib/pele_platform/Examples/water 2021-12-19T05:11:35,101 copying pele_platform/Examples/water/input_induced.yaml -> build/lib/pele_platform/Examples/water 2021-12-19T05:11:35,106 copying pele_platform/Examples/water/input_lig.yaml -> build/lib/pele_platform/Examples/water 2021-12-19T05:11:35,111 copying pele_platform/Examples/water/input_lig_defaults.yaml -> build/lib/pele_platform/Examples/water 2021-12-19T05:11:35,116 copying pele_platform/Examples/water/input_nwaters.yaml -> build/lib/pele_platform/Examples/water 2021-12-19T05:11:35,120 copying pele_platform/Examples/water/input_previous_water.yaml -> build/lib/pele_platform/Examples/water 2021-12-19T05:11:35,125 copying pele_platform/Examples/water/water2_pele.conf -> build/lib/pele_platform/Examples/water 2021-12-19T05:11:35,130 copying pele_platform/Examples/water/water_pele.conf -> build/lib/pele_platform/Examples/water 2021-12-19T05:11:35,137 copying pele_platform/Examples/water/water_processed.pdb -> build/lib/pele_platform/Examples/water 2021-12-19T05:11:35,188 creating build/lib/pele_platform/Templates 2021-12-19T05:11:35,191 copying pele_platform/Templates/pele_template.conf -> build/lib/pele_platform/Templates 2021-12-19T05:11:35,198 copying pele_platform/Templates/solventParamsHCTOBC.txt -> build/lib/pele_platform/Templates 2021-12-19T05:11:35,210 copying pele_platform/Templates/template_adaptive.conf -> build/lib/pele_platform/Templates 2021-12-19T05:11:35,254 UPDATING build/lib/pele_platform/_version.py 2021-12-19T05:11:35,257 set build/lib/pele_platform/_version.py to '1.6.2' 2021-12-19T05:11:35,265 installing to build/bdist.linux-armv7l/wheel 2021-12-19T05:11:35,265 running install 2021-12-19T05:11:35,267 running install_lib 2021-12-19T05:11:35,275 creating build/bdist.linux-armv7l 2021-12-19T05:11:35,276 creating build/bdist.linux-armv7l/wheel 2021-12-19T05:11:35,280 creating build/bdist.linux-armv7l/wheel/pele_platform 2021-12-19T05:11:35,285 creating build/bdist.linux-armv7l/wheel/pele_platform/Examples 2021-12-19T05:11:35,288 creating build/bdist.linux-armv7l/wheel/pele_platform/Examples/induced_fit 2021-12-19T05:11:35,291 copying build/lib/pele_platform/Examples/induced_fit/input_auto_clustering.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/induced_fit 2021-12-19T05:11:35,295 copying build/lib/pele_platform/Examples/induced_fit/input_fast_defaults.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/induced_fit 2021-12-19T05:11:35,298 copying build/lib/pele_platform/Examples/induced_fit/input_fast.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/induced_fit 2021-12-19T05:11:35,304 copying build/lib/pele_platform/Examples/induced_fit/input_exhaustive.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/induced_fit 2021-12-19T05:11:35,309 copying build/lib/pele_platform/Examples/induced_fit/input_exhaustive_defaults.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/induced_fit 2021-12-19T05:11:35,315 copying build/lib/pele_platform/Examples/induced_fit/input_mae.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/induced_fit 2021-12-19T05:11:35,321 creating build/bdist.linux-armv7l/wheel/pele_platform/Examples/box 2021-12-19T05:11:35,323 copying build/lib/pele_platform/Examples/box/input.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/box 2021-12-19T05:11:35,328 creating build/bdist.linux-armv7l/wheel/pele_platform/Examples/interaction_restrictions 2021-12-19T05:11:35,330 copying build/lib/pele_platform/Examples/interaction_restrictions/input_error.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/interaction_restrictions 2021-12-19T05:11:35,335 copying build/lib/pele_platform/Examples/interaction_restrictions/input.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/interaction_restrictions 2021-12-19T05:11:35,339 copying build/lib/pele_platform/Examples/interaction_restrictions/complex.pdb -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/interaction_restrictions 2021-12-19T05:11:35,403 creating build/bdist.linux-armv7l/wheel/pele_platform/Examples/interaction_restrictions/out 2021-12-19T05:11:35,405 copying build/lib/pele_platform/Examples/interaction_restrictions/out/expected_metrics.txt -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/interaction_restrictions/out 2021-12-19T05:11:35,409 copying build/lib/pele_platform/Examples/interaction_restrictions/out/expected_conditions.txt -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/interaction_restrictions/out 2021-12-19T05:11:35,413 copying build/lib/pele_platform/Examples/interaction_restrictions/input_error_2.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/interaction_restrictions 2021-12-19T05:11:35,418 creating build/bdist.linux-armv7l/wheel/pele_platform/Examples/bias 2021-12-19T05:11:35,420 copying build/lib/pele_platform/Examples/bias/input_defaults.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/bias 2021-12-19T05:11:35,424 copying build/lib/pele_platform/Examples/bias/complex.pdb -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/bias 2021-12-19T05:11:35,460 creating build/bdist.linux-armv7l/wheel/pele_platform/Examples/covalent_docking 2021-12-19T05:11:35,462 copying build/lib/pele_platform/Examples/covalent_docking/input_defaults.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/covalent_docking 2021-12-19T05:11:35,468 copying build/lib/pele_platform/Examples/covalent_docking/6M06_prepared.pdb -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/covalent_docking 2021-12-19T05:11:35,519 copying build/lib/pele_platform/Examples/covalent_docking/input_defaults_refinement.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/covalent_docking 2021-12-19T05:11:35,524 copying build/lib/pele_platform/Examples/covalent_docking/6P0M_prepared.pdb -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/covalent_docking 2021-12-19T05:11:35,560 copying build/lib/pele_platform/Examples/covalent_docking/input1.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/covalent_docking 2021-12-19T05:11:35,565 copying build/lib/pele_platform/Examples/covalent_docking/input3.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/covalent_docking 2021-12-19T05:11:35,570 copying build/lib/pele_platform/Examples/covalent_docking/input2.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/covalent_docking 2021-12-19T05:11:35,576 copying build/lib/pele_platform/Examples/covalent_docking/5XXD_prepared.pdb -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/covalent_docking 2021-12-19T05:11:35,636 creating build/bdist.linux-armv7l/wheel/pele_platform/Examples/restart 2021-12-19T05:11:35,637 copying build/lib/pele_platform/Examples/restart/restart.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/restart 2021-12-19T05:11:35,643 creating build/bdist.linux-armv7l/wheel/pele_platform/Examples/analysis 2021-12-19T05:11:35,645 copying build/lib/pele_platform/Examples/analysis/input_flags.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/analysis 2021-12-19T05:11:35,651 copying build/lib/pele_platform/Examples/analysis/input.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/analysis 2021-12-19T05:11:35,657 copying build/lib/pele_platform/Examples/analysis/input_flags0.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/analysis 2021-12-19T05:11:35,662 copying build/lib/pele_platform/Examples/analysis/input_xtc.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/analysis 2021-12-19T05:11:35,669 creating build/bdist.linux-armv7l/wheel/pele_platform/Examples/analysis/data 2021-12-19T05:11:35,671 copying build/lib/pele_platform/Examples/analysis/data/input_flags.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/analysis/data 2021-12-19T05:11:35,677 copying build/lib/pele_platform/Examples/analysis/data/pele.conf -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/analysis/data 2021-12-19T05:11:35,683 copying build/lib/pele_platform/Examples/analysis/data/input.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/analysis/data 2021-12-19T05:11:35,687 copying build/lib/pele_platform/Examples/analysis/data/MG.rot.assign -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/analysis/data 2021-12-19T05:11:35,691 copying build/lib/pele_platform/Examples/analysis/data/mgz -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/analysis/data 2021-12-19T05:11:35,694 copying build/lib/pele_platform/Examples/analysis/data/input_flags0.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/analysis/data 2021-12-19T05:11:35,699 creating build/bdist.linux-armv7l/wheel/pele_platform/Examples/analysis/data/xtc 2021-12-19T05:11:35,702 creating build/bdist.linux-armv7l/wheel/pele_platform/Examples/analysis/data/xtc/0 2021-12-19T05:11:35,704 copying build/lib/pele_platform/Examples/analysis/data/xtc/0/trajectory_1.xtc -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/analysis/data/xtc/0 2021-12-19T05:11:35,711 copying build/lib/pele_platform/Examples/analysis/data/xtc/0/trajectory_2.xtc -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/analysis/data/xtc/0 2021-12-19T05:11:35,718 copying build/lib/pele_platform/Examples/analysis/data/xtc/0/report_2 -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/analysis/data/xtc/0 2021-12-19T05:11:35,724 copying build/lib/pele_platform/Examples/analysis/data/xtc/0/report_1 -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/analysis/data/xtc/0 2021-12-19T05:11:35,731 creating build/bdist.linux-armv7l/wheel/pele_platform/Examples/analysis/data/xtc/topologies 2021-12-19T05:11:35,733 copying build/lib/pele_platform/Examples/analysis/data/xtc/topologies/topology_0.pdb -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/analysis/data/xtc/topologies 2021-12-19T05:11:35,748 copying build/lib/pele_platform/Examples/analysis/data/xtc/summary.csv -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/analysis/data/xtc 2021-12-19T05:11:35,753 creating build/bdist.linux-armv7l/wheel/pele_platform/Examples/analysis/data/inputs 2021-12-19T05:11:35,755 copying build/lib/pele_platform/Examples/analysis/data/inputs/input1.pdb -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/analysis/data/inputs 2021-12-19T05:11:35,793 copying build/lib/pele_platform/Examples/analysis/data/inputs/input3.pdb -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/analysis/data/inputs 2021-12-19T05:11:35,833 copying build/lib/pele_platform/Examples/analysis/data/inputs/input2.pdb -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/analysis/data/inputs 2021-12-19T05:11:35,873 copying build/lib/pele_platform/Examples/analysis/data/adaptive.conf -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/analysis/data 2021-12-19T05:11:35,878 copying build/lib/pele_platform/Examples/analysis/data/strz -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/analysis/data 2021-12-19T05:11:35,884 creating build/bdist.linux-armv7l/wheel/pele_platform/Examples/analysis/data/output 2021-12-19T05:11:35,888 creating build/bdist.linux-armv7l/wheel/pele_platform/Examples/analysis/data/output/0 2021-12-19T05:11:35,891 creating build/bdist.linux-armv7l/wheel/pele_platform/Examples/analysis/data/output/0/clustering 2021-12-19T05:11:35,893 copying build/lib/pele_platform/Examples/analysis/data/output/0/clustering/summary.txt -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/analysis/data/output/0/clustering 2021-12-19T05:11:35,898 copying build/lib/pele_platform/Examples/analysis/data/output/0/clustering/object.pkl -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/analysis/data/output/0/clustering 2021-12-19T05:11:35,935 copying build/lib/pele_platform/Examples/analysis/data/output/0/topologyMapping.txt -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/analysis/data/output/0 2021-12-19T05:11:35,940 copying build/lib/pele_platform/Examples/analysis/data/output/0/trajectory_1.pdb -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/analysis/data/output/0 2021-12-19T05:11:35,978 copying build/lib/pele_platform/Examples/analysis/data/output/0/report_1 -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/analysis/data/output/0 2021-12-19T05:11:35,983 creating build/bdist.linux-armv7l/wheel/pele_platform/Examples/analysis/data/output/synchronization 2021-12-19T05:11:35,984 copying build/lib/pele_platform/Examples/analysis/data/output/synchronization/syncFile.lock -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/analysis/data/output/synchronization 2021-12-19T05:11:35,991 creating build/bdist.linux-armv7l/wheel/pele_platform/Examples/analysis/data/output/topologies 2021-12-19T05:11:35,994 copying build/lib/pele_platform/Examples/analysis/data/output/topologies/topology_0.pdb -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/analysis/data/output/topologies 2021-12-19T05:11:36,032 copying build/lib/pele_platform/Examples/analysis/data/output/topologies/topologies.pkl -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/analysis/data/output/topologies 2021-12-19T05:11:36,064 copying build/lib/pele_platform/Examples/analysis/data/output/originalControlFile.conf -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/analysis/data/output 2021-12-19T05:11:36,070 creating build/bdist.linux-armv7l/wheel/pele_platform/Examples/analysis/data/empty_reports_output 2021-12-19T05:11:36,074 creating build/bdist.linux-armv7l/wheel/pele_platform/Examples/analysis/data/empty_reports_output/0 2021-12-19T05:11:36,077 copying build/lib/pele_platform/Examples/analysis/data/empty_reports_output/0/topologyMapping.txt -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/analysis/data/empty_reports_output/0 2021-12-19T05:11:36,083 copying build/lib/pele_platform/Examples/analysis/data/empty_reports_output/0/trajectory_1.pdb -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/analysis/data/empty_reports_output/0 2021-12-19T05:11:36,125 copying build/lib/pele_platform/Examples/analysis/data/empty_reports_output/0/report_2 -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/analysis/data/empty_reports_output/0 2021-12-19T05:11:36,129 copying build/lib/pele_platform/Examples/analysis/data/empty_reports_output/0/trajectory_2.pdb -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/analysis/data/empty_reports_output/0 2021-12-19T05:11:36,246 copying build/lib/pele_platform/Examples/analysis/data/empty_reports_output/0/report_1 -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/analysis/data/empty_reports_output/0 2021-12-19T05:11:36,253 copying build/lib/pele_platform/Examples/analysis/data/STR.rot.assign -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/analysis/data 2021-12-19T05:11:36,258 copying build/lib/pele_platform/Examples/analysis/data/input_mae.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/analysis/data 2021-12-19T05:11:36,268 creating build/bdist.linux-armv7l/wheel/pele_platform/Examples/checker 2021-12-19T05:11:36,272 copying build/lib/pele_platform/Examples/checker/input_underscore.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/checker 2021-12-19T05:11:36,277 copying build/lib/pele_platform/Examples/checker/mapping_complex.pdb -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/checker 2021-12-19T05:11:36,339 copying build/lib/pele_platform/Examples/checker/input_tab.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/checker 2021-12-19T05:11:36,344 copying build/lib/pele_platform/Examples/checker/capped.pdb -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/checker 2021-12-19T05:11:36,478 copying build/lib/pele_platform/Examples/checker/capped_no_connects.pdb -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/checker 2021-12-19T05:11:36,615 copying build/lib/pele_platform/Examples/checker/input_map_atom_str.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/checker 2021-12-19T05:11:36,619 copying build/lib/pele_platform/Examples/checker/multiple_simulations.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/checker 2021-12-19T05:11:36,622 copying build/lib/pele_platform/Examples/checker/input_rotamer.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/checker 2021-12-19T05:11:36,626 copying build/lib/pele_platform/Examples/checker/input_unk.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/checker 2021-12-19T05:11:36,630 copying build/lib/pele_platform/Examples/checker/input.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/checker 2021-12-19T05:11:36,634 copying build/lib/pele_platform/Examples/checker/incompatible_flags.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/checker 2021-12-19T05:11:36,639 copying build/lib/pele_platform/Examples/checker/complex2.pdb -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/checker 2021-12-19T05:11:36,665 copying build/lib/pele_platform/Examples/checker/input_template.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/checker 2021-12-19T05:11:36,672 copying build/lib/pele_platform/Examples/checker/input_pele_exec.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/checker 2021-12-19T05:11:36,677 copying build/lib/pele_platform/Examples/checker/negative_residues.pdb -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/checker 2021-12-19T05:11:36,683 copying build/lib/pele_platform/Examples/checker/input_env.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/checker 2021-12-19T05:11:36,687 copying build/lib/pele_platform/Examples/checker/input_map_atom_num.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/checker 2021-12-19T05:11:36,692 copying build/lib/pele_platform/Examples/checker/complex.pdb -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/checker 2021-12-19T05:11:36,738 copying build/lib/pele_platform/Examples/checker/complex_unk.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/checker 2021-12-19T05:11:36,802 copying build/lib/pele_platform/Examples/checker/input_atom_string.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/checker 2021-12-19T05:11:36,807 copying build/lib/pele_platform/Examples/checker/ligand2.pdb -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/checker 2021-12-19T05:11:36,814 copying build/lib/pele_platform/Examples/checker/input_space.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/checker 2021-12-19T05:11:36,820 creating build/bdist.linux-armv7l/wheel/pele_platform/Examples/global 2021-12-19T05:11:36,822 copying build/lib/pele_platform/Examples/global/input_defaults.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/global 2021-12-19T05:11:36,826 copying build/lib/pele_platform/Examples/global/input_inputs_asterisc.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/global 2021-12-19T05:11:36,830 copying build/lib/pele_platform/Examples/global/input.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/global 2021-12-19T05:11:36,834 copying build/lib/pele_platform/Examples/global/input_inputs.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/global 2021-12-19T05:11:36,840 creating build/bdist.linux-armv7l/wheel/pele_platform/Examples/exit_soft 2021-12-19T05:11:36,842 copying build/lib/pele_platform/Examples/exit_soft/input_defaults.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/exit_soft 2021-12-19T05:11:36,848 copying build/lib/pele_platform/Examples/exit_soft/input.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/exit_soft 2021-12-19T05:11:36,857 creating build/bdist.linux-armv7l/wheel/pele_platform/Examples/constraints 2021-12-19T05:11:36,859 copying build/lib/pele_platform/Examples/constraints/input_metals.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/constraints 2021-12-19T05:11:36,864 copying build/lib/pele_platform/Examples/constraints/input_constrain_smarts.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/constraints 2021-12-19T05:11:36,868 copying build/lib/pele_platform/Examples/constraints/no_connects.pdb -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/constraints 2021-12-19T05:11:36,872 copying build/lib/pele_platform/Examples/constraints/input_smiles_error.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/constraints 2021-12-19T05:11:36,876 copying build/lib/pele_platform/Examples/constraints/input_permissive_exception.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/constraints 2021-12-19T05:11:36,881 copying build/lib/pele_platform/Examples/constraints/input_external_constraints.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/constraints 2021-12-19T05:11:36,886 copying build/lib/pele_platform/Examples/constraints/pass_input_permissive_constraints.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/constraints 2021-12-19T05:11:36,891 copying build/lib/pele_platform/Examples/constraints/input_ca_noppp.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/constraints 2021-12-19T05:11:36,897 copying build/lib/pele_platform/Examples/constraints/input_square_planar_polarisation.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/constraints 2021-12-19T05:11:36,902 copying build/lib/pele_platform/Examples/constraints/ca_constraints.pdb -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/constraints 2021-12-19T05:11:36,966 copying build/lib/pele_platform/Examples/constraints/input_k.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/constraints 2021-12-19T05:11:36,971 copying build/lib/pele_platform/Examples/constraints/input_constrain_smiles.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/constraints 2021-12-19T05:11:36,977 copying build/lib/pele_platform/Examples/constraints/4l3a_prep.pdb -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/constraints 2021-12-19T05:11:37,031 copying build/lib/pele_platform/Examples/constraints/input_ignore.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/constraints 2021-12-19T05:11:37,036 copying build/lib/pele_platform/Examples/constraints/input_tetrahedral.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/constraints 2021-12-19T05:11:37,042 copying build/lib/pele_platform/Examples/constraints/4w4o_prep.pdb -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/constraints 2021-12-19T05:11:37,075 copying build/lib/pele_platform/Examples/constraints/input_square_planar.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/constraints 2021-12-19T05:11:37,081 copying build/lib/pele_platform/Examples/constraints/fail_input_permissive_constraints.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/constraints 2021-12-19T05:11:37,086 copying build/lib/pele_platform/Examples/constraints/input_no_metal_constraints.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/constraints 2021-12-19T05:11:37,092 copying build/lib/pele_platform/Examples/constraints/4qnr_prep.pdb -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/constraints 2021-12-19T05:11:37,144 copying build/lib/pele_platform/Examples/constraints/4zu9_prep.pdb -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/constraints 2021-12-19T05:11:37,258 copying build/lib/pele_platform/Examples/constraints/4w5i_prep.pdb -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/constraints 2021-12-19T05:11:37,292 copying build/lib/pele_platform/Examples/constraints/input_all_metal_constraints.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/constraints 2021-12-19T05:11:37,297 copying build/lib/pele_platform/Examples/constraints/1zop.pdb -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/constraints 2021-12-19T05:11:37,328 copying build/lib/pele_platform/Examples/constraints/input_ca_ppp.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/constraints 2021-12-19T05:11:37,333 copying build/lib/pele_platform/Examples/constraints/complex_smiles_error.pdb -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/constraints 2021-12-19T05:11:37,377 creating build/bdist.linux-armv7l/wheel/pele_platform/Examples/site_finder 2021-12-19T05:11:37,379 copying build/lib/pele_platform/Examples/site_finder/input_skipref.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/site_finder 2021-12-19T05:11:37,385 copying build/lib/pele_platform/Examples/site_finder/input_restart.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/site_finder 2021-12-19T05:11:37,390 copying build/lib/pele_platform/Examples/site_finder/input_custom_box.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/site_finder 2021-12-19T05:11:37,395 copying build/lib/pele_platform/Examples/site_finder/local.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/site_finder 2021-12-19T05:11:37,399 copying build/lib/pele_platform/Examples/site_finder/complex.pdb -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/site_finder 2021-12-19T05:11:37,444 copying build/lib/pele_platform/Examples/site_finder/global.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/site_finder 2021-12-19T05:11:37,449 copying build/lib/pele_platform/Examples/site_finder/input_global.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/site_finder 2021-12-19T05:11:37,454 copying build/lib/pele_platform/Examples/site_finder/input_folder.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/site_finder 2021-12-19T05:11:37,460 copying build/lib/pele_platform/Examples/site_finder/input_global_xtc.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/site_finder 2021-12-19T05:11:37,467 creating build/bdist.linux-armv7l/wheel/pele_platform/Examples/minimum_steps 2021-12-19T05:11:37,469 copying build/lib/pele_platform/Examples/minimum_steps/input.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/minimum_steps 2021-12-19T05:11:37,474 copying build/lib/pele_platform/Examples/minimum_steps/complex.pdb -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/minimum_steps 2021-12-19T05:11:37,538 creating build/bdist.linux-armv7l/wheel/pele_platform/Examples/production 2021-12-19T05:11:37,540 copying build/lib/pele_platform/Examples/production/input.sl -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/production 2021-12-19T05:11:37,544 copying build/lib/pele_platform/Examples/production/input_mae.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/production 2021-12-19T05:11:37,549 creating build/bdist.linux-armv7l/wheel/pele_platform/Examples/tutorials 2021-12-19T05:11:37,552 creating build/bdist.linux-armv7l/wheel/pele_platform/Examples/tutorials/induced_fit 2021-12-19T05:11:37,555 copying build/lib/pele_platform/Examples/tutorials/induced_fit/input.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/tutorials/induced_fit 2021-12-19T05:11:37,561 copying build/lib/pele_platform/Examples/tutorials/induced_fit/docking.pdb -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/tutorials/induced_fit 2021-12-19T05:11:37,628 creating build/bdist.linux-armv7l/wheel/pele_platform/Examples/tutorials/ppi 2021-12-19T05:11:37,630 copying build/lib/pele_platform/Examples/tutorials/ppi/input.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/tutorials/ppi 2021-12-19T05:11:37,635 copying build/lib/pele_platform/Examples/tutorials/ppi/4yy6_prep.pdb -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/tutorials/ppi 2021-12-19T05:11:37,660 copying build/lib/pele_platform/Examples/tutorials/ppi/4yy6_ligand.pdb -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/tutorials/ppi 2021-12-19T05:11:37,666 creating build/bdist.linux-armv7l/wheel/pele_platform/Examples/tutorials/gpcr 2021-12-19T05:11:37,668 copying build/lib/pele_platform/Examples/tutorials/gpcr/input.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/tutorials/gpcr 2021-12-19T05:11:37,672 copying build/lib/pele_platform/Examples/tutorials/gpcr/complex.pdb -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/tutorials/gpcr 2021-12-19T05:11:37,713 creating build/bdist.linux-armv7l/wheel/pele_platform/Examples/singularity 2021-12-19T05:11:37,715 copying build/lib/pele_platform/Examples/singularity/input_frag.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/singularity 2021-12-19T05:11:37,720 copying build/lib/pele_platform/Examples/singularity/input_adaptive_mpi_params.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/singularity 2021-12-19T05:11:37,725 copying build/lib/pele_platform/Examples/singularity/input_adaptive.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/singularity 2021-12-19T05:11:37,733 creating build/bdist.linux-armv7l/wheel/pele_platform/Examples/clustering 2021-12-19T05:11:37,737 creating build/bdist.linux-armv7l/wheel/pele_platform/Examples/clustering/0 2021-12-19T05:11:37,739 copying build/lib/pele_platform/Examples/clustering/0/trajectory_4.pdb -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/clustering/0 2021-12-19T05:11:37,807 copying build/lib/pele_platform/Examples/clustering/0/trajectory_3.pdb -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/clustering/0 2021-12-19T05:11:37,888 creating build/bdist.linux-armv7l/wheel/pele_platform/Examples/clustering/0/clustering 2021-12-19T05:11:37,890 copying build/lib/pele_platform/Examples/clustering/0/clustering/summary.txt -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/clustering/0/clustering 2021-12-19T05:11:37,897 copying build/lib/pele_platform/Examples/clustering/0/clustering/object.pkl -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/clustering/0/clustering 2021-12-19T05:11:38,129 copying build/lib/pele_platform/Examples/clustering/0/report_3 -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/clustering/0 2021-12-19T05:11:38,136 copying build/lib/pele_platform/Examples/clustering/0/topologyMapping.txt -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/clustering/0 2021-12-19T05:11:38,143 copying build/lib/pele_platform/Examples/clustering/0/trajectory_1.pdb -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/clustering/0 2021-12-19T05:11:38,209 copying build/lib/pele_platform/Examples/clustering/0/report_4 -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/clustering/0 2021-12-19T05:11:38,213 copying build/lib/pele_platform/Examples/clustering/0/report_2 -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/clustering/0 2021-12-19T05:11:38,216 copying build/lib/pele_platform/Examples/clustering/0/trajectory_2.pdb -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/clustering/0 2021-12-19T05:11:38,254 copying build/lib/pele_platform/Examples/clustering/0/report_1 -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/clustering/0 2021-12-19T05:11:38,259 copying build/lib/pele_platform/Examples/clustering/summary.csv -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/clustering 2021-12-19T05:11:38,266 creating build/bdist.linux-armv7l/wheel/pele_platform/Examples/inputs 2021-12-19T05:11:38,268 copying build/lib/pele_platform/Examples/inputs/nord3.sge -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/inputs 2021-12-19T05:11:38,274 copying build/lib/pele_platform/Examples/inputs/input.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/inputs 2021-12-19T05:11:38,279 copying build/lib/pele_platform/Examples/inputs/mn4.sl -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/inputs 2021-12-19T05:11:38,287 creating build/bdist.linux-armv7l/wheel/pele_platform/Examples/rescoring 2021-12-19T05:11:38,289 copying build/lib/pele_platform/Examples/rescoring/input_defaults.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/rescoring 2021-12-19T05:11:38,295 copying build/lib/pele_platform/Examples/rescoring/input.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/rescoring 2021-12-19T05:11:38,302 creating build/bdist.linux-armv7l/wheel/pele_platform/Examples/Msm 2021-12-19T05:11:38,304 copying build/lib/pele_platform/Examples/Msm/PR_1A28_protein.pdb -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/Msm 2021-12-19T05:11:38,341 copying build/lib/pele_platform/Examples/Msm/AS4_INIT.mae -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/Msm 2021-12-19T05:11:38,348 copying build/lib/pele_platform/Examples/Msm/input.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/Msm 2021-12-19T05:11:38,353 copying build/lib/pele_platform/Examples/Msm/PR_1A28_xray_-_minimized.pdb -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/Msm 2021-12-19T05:11:38,391 copying build/lib/pele_platform/Examples/Msm/PR_AS4.pdb -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/Msm 2021-12-19T05:11:38,428 copying build/lib/pele_platform/Examples/Msm/PR_1A28_xray_-_minimized_processed.pdb -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/Msm 2021-12-19T05:11:38,467 creating build/bdist.linux-armv7l/wheel/pele_platform/Examples/pca 2021-12-19T05:11:38,470 copying build/lib/pele_platform/Examples/pca/3.pdb -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/pca 2021-12-19T05:11:38,513 copying build/lib/pele_platform/Examples/pca/input.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/pca 2021-12-19T05:11:38,518 copying build/lib/pele_platform/Examples/pca/2.pdb -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/pca 2021-12-19T05:11:38,561 copying build/lib/pele_platform/Examples/pca/1.pdb -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/pca 2021-12-19T05:11:38,603 copying build/lib/pele_platform/Examples/pca/input_str.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/pca 2021-12-19T05:11:38,612 creating build/bdist.linux-armv7l/wheel/pele_platform/Examples/frag 2021-12-19T05:11:38,615 copying build/lib/pele_platform/Examples/frag/input_lib_pdb.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/frag 2021-12-19T05:11:38,620 copying build/lib/pele_platform/Examples/frag/input_symmetry.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/frag 2021-12-19T05:11:38,625 copying build/lib/pele_platform/Examples/frag/input_sim.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/frag 2021-12-19T05:11:38,630 copying build/lib/pele_platform/Examples/frag/input_frag_waters.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/frag 2021-12-19T05:11:38,636 creating build/bdist.linux-armv7l/wheel/pele_platform/Examples/frag/analysis_data 2021-12-19T05:11:38,640 creating build/bdist.linux-armv7l/wheel/pele_platform/Examples/frag/analysis_data/1w7h_preparation_structure_2w_processed_frag_mol1C3-H2C1-H1 2021-12-19T05:11:38,645 creating build/bdist.linux-armv7l/wheel/pele_platform/Examples/frag/analysis_data/1w7h_preparation_structure_2w_processed_frag_mol1C3-H2C1-H1/sampling_result 2021-12-19T05:11:38,648 copying build/lib/pele_platform/Examples/frag/analysis_data/1w7h_preparation_structure_2w_processed_frag_mol1C3-H2C1-H1/sampling_result/trajectory_1.pdb -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/frag/analysis_data/1w7h_preparation_structure_2w_processed_frag_mol1C3-H2C1-H1/sampling_result 2021-12-19T05:11:38,739 copying build/lib/pele_platform/Examples/frag/analysis_data/1w7h_preparation_structure_2w_processed_frag_mol1C3-H2C1-H1/sampling_result/report_2 -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/frag/analysis_data/1w7h_preparation_structure_2w_processed_frag_mol1C3-H2C1-H1/sampling_result 2021-12-19T05:11:38,746 copying build/lib/pele_platform/Examples/frag/analysis_data/1w7h_preparation_structure_2w_processed_frag_mol1C3-H2C1-H1/sampling_result/trajectory_2.pdb -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/frag/analysis_data/1w7h_preparation_structure_2w_processed_frag_mol1C3-H2C1-H1/sampling_result 2021-12-19T05:11:38,839 copying build/lib/pele_platform/Examples/frag/analysis_data/1w7h_preparation_structure_2w_processed_frag_mol1C3-H2C1-H1/sampling_result/report_1 -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/frag/analysis_data/1w7h_preparation_structure_2w_processed_frag_mol1C3-H2C1-H1/sampling_result 2021-12-19T05:11:38,848 creating build/bdist.linux-armv7l/wheel/pele_platform/Examples/frag/analysis_data/1w7h_preparation_structure_2w_processed_frag_mol1C3-H2C1-H1/top_result 2021-12-19T05:11:38,852 copying build/lib/pele_platform/Examples/frag/analysis_data/1w7h_preparation_structure_2w_processed_frag_mol1C3-H2C1-H1/top_result/epochsampling_result_trajectory_1.1_BindingEnergy-23.4636.pdb -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/frag/analysis_data/1w7h_preparation_structure_2w_processed_frag_mol1C3-H2C1-H1/top_result 2021-12-19T05:11:38,902 copying build/lib/pele_platform/Examples/frag/analysis_data/1w7h_preparation_structure_2w_processed_frag_mol1C3-H2C1-H1/top_result/epochsampling_result_trajectory_2.1_BindingEnergy-25.1634.pdb -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/frag/analysis_data/1w7h_preparation_structure_2w_processed_frag_mol1C3-H2C1-H1/top_result 2021-12-19T05:11:38,953 copying build/lib/pele_platform/Examples/frag/input_flags.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/frag 2021-12-19T05:11:38,960 copying build/lib/pele_platform/Examples/frag/1w7h_preparation_structure_2w_processed.pdb -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/frag 2021-12-19T05:11:39,013 copying build/lib/pele_platform/Examples/frag/sequential.conf -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/frag 2021-12-19T05:11:39,020 copying build/lib/pele_platform/Examples/frag/input_core_sdf.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/frag 2021-12-19T05:11:39,028 creating build/bdist.linux-armv7l/wheel/pele_platform/Examples/frag/checker 2021-12-19T05:11:39,033 copying build/lib/pele_platform/Examples/frag/checker/4RFM_series.sdf -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/frag/checker 2021-12-19T05:11:39,039 copying build/lib/pele_platform/Examples/frag/checker/4RFM_proc.pdb -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/frag/checker 2021-12-19T05:11:39,044 copying build/lib/pele_platform/Examples/frag/checker/receptor.sdf -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/frag/checker 2021-12-19T05:11:39,074 copying build/lib/pele_platform/Examples/frag/1w7h_preparation_structure_2w.pdb -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/frag 2021-12-19T05:11:39,126 copying build/lib/pele_platform/Examples/frag/input_point_analysis.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/frag 2021-12-19T05:11:39,134 creating build/bdist.linux-armv7l/wheel/pele_platform/Examples/frag/sdf_joiner 2021-12-19T05:11:39,136 copying build/lib/pele_platform/Examples/frag/sdf_joiner/4RFM_core_sc.pdb -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/frag/sdf_joiner 2021-12-19T05:11:39,188 copying build/lib/pele_platform/Examples/frag/sdf_joiner/13_serie.sdf -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/frag/sdf_joiner 2021-12-19T05:11:39,201 copying build/lib/pele_platform/Examples/frag/sdf_joiner/frag3.sdf -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/frag/sdf_joiner 2021-12-19T05:11:39,212 copying build/lib/pele_platform/Examples/frag/sdf_joiner/glide-dockSARS_core.pdb -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/frag/sdf_joiner 2021-12-19T05:11:39,288 copying build/lib/pele_platform/Examples/frag/sdf_joiner/frag2.yml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/frag/sdf_joiner 2021-12-19T05:11:39,293 copying build/lib/pele_platform/Examples/frag/sdf_joiner/frag3.yml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/frag/sdf_joiner 2021-12-19T05:11:39,299 copying build/lib/pele_platform/Examples/frag/sdf_joiner/core3.pdb -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/frag/sdf_joiner 2021-12-19T05:11:39,319 copying build/lib/pele_platform/Examples/frag/sdf_joiner/frag.yml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/frag/sdf_joiner 2021-12-19T05:11:39,324 copying build/lib/pele_platform/Examples/frag/sdf_joiner/frag.sdf -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/frag/sdf_joiner 2021-12-19T05:11:39,332 copying build/lib/pele_platform/Examples/frag/sdf_joiner/frag2.sdf -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/frag/sdf_joiner 2021-12-19T05:11:39,343 copying build/lib/pele_platform/Examples/frag/sdf_joiner/4RFM_series.sdf -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/frag/sdf_joiner 2021-12-19T05:11:39,351 copying build/lib/pele_platform/Examples/frag/sdf_joiner/frag31.sdf -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/frag/sdf_joiner 2021-12-19T05:11:39,360 copying build/lib/pele_platform/Examples/frag/sdf_joiner/4RFM_proc.pdb -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/frag/sdf_joiner 2021-12-19T05:11:39,409 copying build/lib/pele_platform/Examples/frag/sdf_joiner/frag4.yml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/frag/sdf_joiner 2021-12-19T05:11:39,414 copying build/lib/pele_platform/Examples/frag/sdf_joiner/core2.pdb -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/frag/sdf_joiner 2021-12-19T05:11:39,454 copying build/lib/pele_platform/Examples/frag/sdf_joiner/frag5.yml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/frag/sdf_joiner 2021-12-19T05:11:39,460 copying build/lib/pele_platform/Examples/frag/input_lib_sdf.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/frag 2021-12-19T05:11:39,465 copying build/lib/pele_platform/Examples/frag/input_core.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/frag 2021-12-19T05:11:39,472 creating build/bdist.linux-armv7l/wheel/pele_platform/Examples/frag/pdb_test_lib 2021-12-19T05:11:39,475 copying build/lib/pele_platform/Examples/frag/pdb_test_lib/mol2.pdb -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/frag/pdb_test_lib 2021-12-19T05:11:39,481 copying build/lib/pele_platform/Examples/frag/pdb_test_lib/mol1.pdb -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/frag/pdb_test_lib 2021-12-19T05:11:39,485 copying build/lib/pele_platform/Examples/frag/amino.pdb -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/frag 2021-12-19T05:11:39,489 copying build/lib/pele_platform/Examples/frag/ligands_water.sdf -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/frag 2021-12-19T05:11:39,494 copying build/lib/pele_platform/Examples/frag/analysis.conf -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/frag 2021-12-19T05:11:39,498 copying build/lib/pele_platform/Examples/frag/input_sim_xtc.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/frag 2021-12-19T05:11:39,504 copying build/lib/pele_platform/Examples/frag/input_ai.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/frag 2021-12-19T05:11:39,509 copying build/lib/pele_platform/Examples/frag/flags.conf -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/frag 2021-12-19T05:11:39,516 creating build/bdist.linux-armv7l/wheel/pele_platform/Examples/frag/sdf_test_lib 2021-12-19T05:11:39,519 copying build/lib/pele_platform/Examples/frag/sdf_test_lib/test_library.sdf -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/frag/sdf_test_lib 2021-12-19T05:11:39,524 copying build/lib/pele_platform/Examples/frag/1dyi_waters.pdb -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/frag 2021-12-19T05:11:39,549 copying build/lib/pele_platform/Examples/frag/input_fragment_atom.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/frag 2021-12-19T05:11:39,555 copying build/lib/pele_platform/Examples/frag/ligands.sdf -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/frag 2021-12-19T05:11:39,561 copying build/lib/pele_platform/Examples/frag/1dyi_no_waters.pdb -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/frag 2021-12-19T05:11:39,586 copying build/lib/pele_platform/Examples/frag/core.pdb -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/frag 2021-12-19T05:11:39,590 copying build/lib/pele_platform/Examples/test.sl -> build/bdist.linux-armv7l/wheel/pele_platform/Examples 2021-12-19T05:11:39,595 creating build/bdist.linux-armv7l/wheel/pele_platform/Examples/RNA 2021-12-19T05:11:39,597 copying build/lib/pele_platform/Examples/RNA/5C45_prep.pdb -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/RNA 2021-12-19T05:11:39,637 copying build/lib/pele_platform/Examples/RNA/input_induced.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/RNA 2021-12-19T05:11:39,641 copying build/lib/pele_platform/Examples/RNA/input.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/RNA 2021-12-19T05:11:39,646 copying build/lib/pele_platform/Examples/RNA/2l94.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/RNA 2021-12-19T05:11:39,652 copying build/lib/pele_platform/Examples/RNA/5C45_prep_proc.pdb -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/RNA 2021-12-19T05:11:39,696 creating build/bdist.linux-armv7l/wheel/pele_platform/Examples/Adaptive 2021-12-19T05:11:39,698 copying build/lib/pele_platform/Examples/Adaptive/test.sl -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/Adaptive 2021-12-19T05:11:39,704 copying build/lib/pele_platform/Examples/Adaptive/adaptive.conf -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/Adaptive 2021-12-19T05:11:39,709 copying build/lib/pele_platform/Examples/Adaptive/pele_file_4Adaptive.conf -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/Adaptive 2021-12-19T05:11:39,716 copying build/lib/pele_platform/Examples/Adaptive/strz -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/Adaptive 2021-12-19T05:11:39,726 copying build/lib/pele_platform/Examples/Adaptive/STR.rot.assign -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/Adaptive 2021-12-19T05:11:39,731 creating build/bdist.linux-armv7l/wheel/pele_platform/Examples/exit 2021-12-19T05:11:39,732 copying build/lib/pele_platform/Examples/exit/input_defaults.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/exit 2021-12-19T05:11:39,737 copying build/lib/pele_platform/Examples/exit/input.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/exit 2021-12-19T05:11:39,742 creating build/bdist.linux-armv7l/wheel/pele_platform/Examples/out_in 2021-12-19T05:11:39,743 copying build/lib/pele_platform/Examples/out_in/input_auto_clustering.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/out_in 2021-12-19T05:11:39,749 copying build/lib/pele_platform/Examples/out_in/input.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/out_in 2021-12-19T05:11:39,754 copying build/lib/pele_platform/Examples/out_in/input_default.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/out_in 2021-12-19T05:11:39,759 copying build/lib/pele_platform/Examples/out_in/1_3ZON_complex.pdb -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/out_in 2021-12-19T05:11:39,798 copying build/lib/pele_platform/Examples/out_in/input_box_center.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/out_in 2021-12-19T05:11:39,804 copying build/lib/pele_platform/Examples/out_in/input_flag_error.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/out_in 2021-12-19T05:11:39,809 copying build/lib/pele_platform/Examples/out_in/input_metrics.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/out_in 2021-12-19T05:11:39,816 creating build/bdist.linux-armv7l/wheel/pele_platform/Examples/randomize 2021-12-19T05:11:39,818 copying build/lib/pele_platform/Examples/randomize/receptor.pdb -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/randomize 2021-12-19T05:11:39,865 copying build/lib/pele_platform/Examples/randomize/ligand1.pdb -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/randomize 2021-12-19T05:11:39,871 copying build/lib/pele_platform/Examples/randomize/ligand2.pdb -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/randomize 2021-12-19T05:11:39,876 copying build/lib/pele_platform/Examples/randomize/ref_ligand.pdb -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/randomize 2021-12-19T05:11:39,882 copying build/lib/pele_platform/Examples/randomize/ligand3.pdb -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/randomize 2021-12-19T05:11:39,888 creating build/bdist.linux-armv7l/wheel/pele_platform/Examples/preparation 2021-12-19T05:11:39,890 copying build/lib/pele_platform/Examples/preparation/complex_2.pdb -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/preparation 2021-12-19T05:11:39,948 copying build/lib/pele_platform/Examples/preparation/input.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/preparation 2021-12-19T05:11:39,953 copying build/lib/pele_platform/Examples/preparation/parametrization_flags.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/preparation 2021-12-19T05:11:39,959 copying build/lib/pele_platform/Examples/preparation/input_nonstandard.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/preparation 2021-12-19T05:11:39,965 copying build/lib/pele_platform/Examples/preparation/complex.pdb -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/preparation 2021-12-19T05:11:40,001 copying build/lib/pele_platform/Examples/preparation/6qmk_correct.pdb -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/preparation 2021-12-19T05:11:40,048 copying build/lib/pele_platform/Examples/preparation/6qmk_repeated.pdb -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/preparation 2021-12-19T05:11:40,102 copying build/lib/pele_platform/Examples/preparation/input_space.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/preparation 2021-12-19T05:11:40,107 creating build/bdist.linux-armv7l/wheel/pele_platform/Examples/enzyme_engineering 2021-12-19T05:11:40,110 copying build/lib/pele_platform/Examples/enzyme_engineering/restart_saturated_mutagenesis.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/enzyme_engineering 2021-12-19T05:11:40,116 copying build/lib/pele_platform/Examples/enzyme_engineering/wrong_cpus.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/enzyme_engineering 2021-12-19T05:11:40,122 creating build/bdist.linux-armv7l/wheel/pele_platform/Examples/enzyme_engineering/pdb_files 2021-12-19T05:11:40,125 copying build/lib/pele_platform/Examples/enzyme_engineering/pdb_files/T454D.pdb -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/enzyme_engineering/pdb_files 2021-12-19T05:11:40,185 copying build/lib/pele_platform/Examples/enzyme_engineering/pdb_files/T454A.pdb -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/enzyme_engineering/pdb_files 2021-12-19T05:11:40,245 copying build/lib/pele_platform/Examples/enzyme_engineering/pdb_files/T454E.pdb -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/enzyme_engineering/pdb_files 2021-12-19T05:11:40,306 copying build/lib/pele_platform/Examples/enzyme_engineering/saturated_mutagenesis.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/enzyme_engineering 2021-12-19T05:11:40,312 creating build/bdist.linux-armv7l/wheel/pele_platform/Examples/enzyme_engineering/directory_to_restart 2021-12-19T05:11:40,316 creating build/bdist.linux-armv7l/wheel/pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_1 2021-12-19T05:11:40,321 copying build/lib/pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_1/ANL.mae -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_1 2021-12-19T05:11:40,328 copying build/lib/pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_1/restart_saturated_mutagenesis.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_1 2021-12-19T05:11:40,335 copying build/lib/pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_1/pele.conf -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_1 2021-12-19T05:11:40,342 creating build/bdist.linux-armv7l/wheel/pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_1/input 2021-12-19T05:11:40,344 copying build/lib/pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_1/input/T454A_processed.pdb -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_1/input 2021-12-19T05:11:40,402 copying build/lib/pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_1/input/ligand.pdb -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_1/input 2021-12-19T05:11:40,406 copying build/lib/pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_1/input/receptor.pdb -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_1/input 2021-12-19T05:11:40,464 copying build/lib/pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_1/input/T454D.pdb -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_1/input 2021-12-19T05:11:40,522 copying build/lib/pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_1/input/T454D_processed.pdb -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_1/input 2021-12-19T05:11:40,580 copying build/lib/pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_1/input/T454A.pdb -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_1/input 2021-12-19T05:11:40,639 copying build/lib/pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_1/adaptive.conf -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_1 2021-12-19T05:11:40,646 creating build/bdist.linux-armv7l/wheel/pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_1/output 2021-12-19T05:11:40,651 creating build/bdist.linux-armv7l/wheel/pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_1/output/0 2021-12-19T05:11:40,655 creating build/bdist.linux-armv7l/wheel/pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_1/output/0/clustering 2021-12-19T05:11:40,658 copying build/lib/pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_1/output/0/clustering/summary.txt -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_1/output/0/clustering 2021-12-19T05:11:40,663 copying build/lib/pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_1/output/0/clustering/object.pkl -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_1/output/0/clustering 2021-12-19T05:11:40,667 copying build/lib/pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_1/output/0/topologyMapping.txt -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_1/output/0 2021-12-19T05:11:40,672 creating build/bdist.linux-armv7l/wheel/pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_1/output/synchronization 2021-12-19T05:11:40,674 copying build/lib/pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_1/output/synchronization/syncFile.lock -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_1/output/synchronization 2021-12-19T05:11:40,682 creating build/bdist.linux-armv7l/wheel/pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_1/output/topologies 2021-12-19T05:11:40,684 copying build/lib/pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_1/output/topologies/topology_0.pdb -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_1/output/topologies 2021-12-19T05:11:40,746 copying build/lib/pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_1/output/topologies/topologies.pkl -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_1/output/topologies 2021-12-19T05:11:40,847 copying build/lib/pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_1/output/topologies/topology_1.pdb -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_1/output/topologies 2021-12-19T05:11:40,908 creating build/bdist.linux-armv7l/wheel/pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_1/output/T454A 2021-12-19T05:11:40,911 copying build/lib/pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_1/output/T454A/trajectory_3.pdb -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_1/output/T454A 2021-12-19T05:11:41,027 copying build/lib/pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_1/output/T454A/report_3 -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_1/output/T454A 2021-12-19T05:11:41,031 copying build/lib/pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_1/output/T454A/trajectory_1.pdb -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_1/output/T454A 2021-12-19T05:11:41,143 copying build/lib/pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_1/output/T454A/report_1 -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_1/output/T454A 2021-12-19T05:11:41,149 copying build/lib/pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_1/output/originalControlFile.conf -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_1/output 2021-12-19T05:11:41,156 creating build/bdist.linux-armv7l/wheel/pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_1/output/T454D 2021-12-19T05:11:41,159 copying build/lib/pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_1/output/T454D/trajectory_4.pdb -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_1/output/T454D 2021-12-19T05:11:41,277 copying build/lib/pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_1/output/T454D/report_4 -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_1/output/T454D 2021-12-19T05:11:41,282 copying build/lib/pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_1/output/T454D/report_2 -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_1/output/T454D 2021-12-19T05:11:41,289 copying build/lib/pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_1/output/T454D/trajectory_2.pdb -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_1/output/T454D 2021-12-19T05:11:41,409 creating build/bdist.linux-armv7l/wheel/pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_1/DataLocal 2021-12-19T05:11:41,413 creating build/bdist.linux-armv7l/wheel/pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_1/DataLocal/LigandRotamerLibs 2021-12-19T05:11:41,416 copying build/lib/pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_1/DataLocal/LigandRotamerLibs/ANL.rot.assign -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_1/DataLocal/LigandRotamerLibs 2021-12-19T05:11:41,423 creating build/bdist.linux-armv7l/wheel/pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_1/DataLocal/Templates 2021-12-19T05:11:41,427 creating build/bdist.linux-armv7l/wheel/pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_1/DataLocal/Templates/OPLS2005 2021-12-19T05:11:41,430 creating build/bdist.linux-armv7l/wheel/pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_1/DataLocal/Templates/OPLS2005/HeteroAtoms 2021-12-19T05:11:41,432 copying build/lib/pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_1/DataLocal/Templates/OPLS2005/HeteroAtoms/anlz -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_1/DataLocal/Templates/OPLS2005/HeteroAtoms 2021-12-19T05:11:41,439 creating build/bdist.linux-armv7l/wheel/pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_1/tmp_output 2021-12-19T05:11:41,441 copying build/lib/pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_1/tmp_output/controlFile0.conf -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_1/tmp_output 2021-12-19T05:11:41,448 copying build/lib/pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_1/tmp_output/initial_0_1.pdb -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_1/tmp_output 2021-12-19T05:11:41,510 copying build/lib/pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_1/tmp_output/initial_0_0.pdb -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_1/tmp_output 2021-12-19T05:11:41,572 copying build/lib/pele_platform/Examples/enzyme_engineering/directory_to_restart/completed_mutations.log -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/enzyme_engineering/directory_to_restart 2021-12-19T05:11:41,579 creating build/bdist.linux-armv7l/wheel/pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_2 2021-12-19T05:11:41,581 copying build/lib/pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_2/ANL.mae -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_2 2021-12-19T05:11:41,587 copying build/lib/pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_2/restart_saturated_mutagenesis.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_2 2021-12-19T05:11:41,592 copying build/lib/pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_2/pele.conf -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_2 2021-12-19T05:11:41,599 creating build/bdist.linux-armv7l/wheel/pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_2/input 2021-12-19T05:11:41,602 copying build/lib/pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_2/input/ligand.pdb -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_2/input 2021-12-19T05:11:41,608 copying build/lib/pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_2/input/receptor.pdb -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_2/input 2021-12-19T05:11:41,667 copying build/lib/pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_2/input/T454E_processed.pdb -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_2/input 2021-12-19T05:11:41,729 copying build/lib/pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_2/input/T454E.pdb -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_2/input 2021-12-19T05:11:41,791 copying build/lib/pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_2/adaptive.conf -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_2 2021-12-19T05:11:41,798 creating build/bdist.linux-armv7l/wheel/pele_platform/Examples/gpcr 2021-12-19T05:11:41,801 copying build/lib/pele_platform/Examples/gpcr/input_atom_error.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/gpcr 2021-12-19T05:11:41,807 copying build/lib/pele_platform/Examples/gpcr/input_defaults.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/gpcr 2021-12-19T05:11:41,811 copying build/lib/pele_platform/Examples/gpcr/input.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/gpcr 2021-12-19T05:11:41,815 copying build/lib/pele_platform/Examples/gpcr/input_defaults2.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/gpcr 2021-12-19T05:11:41,819 copying build/lib/pele_platform/Examples/gpcr/complex_processed.pdb -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/gpcr 2021-12-19T05:11:41,860 copying build/lib/pele_platform/Examples/gpcr/complex.pdb -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/gpcr 2021-12-19T05:11:41,905 creating build/bdist.linux-armv7l/wheel/pele_platform/Examples/water 2021-12-19T05:11:41,908 copying build/lib/pele_platform/Examples/water/input_induced.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/water 2021-12-19T05:11:41,914 copying build/lib/pele_platform/Examples/water/input_bs.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/water 2021-12-19T05:11:41,919 copying build/lib/pele_platform/Examples/water/input_bs_defaults.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/water 2021-12-19T05:11:41,925 copying build/lib/pele_platform/Examples/water/complex_induced.pdb -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/water 2021-12-19T05:11:41,944 copying build/lib/pele_platform/Examples/water/input_nwaters.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/water 2021-12-19T05:11:41,949 copying build/lib/pele_platform/Examples/water/water_processed.pdb -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/water 2021-12-19T05:11:41,1000 copying build/lib/pele_platform/Examples/water/water2_pele.conf -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/water 2021-12-19T05:11:42,005 copying build/lib/pele_platform/Examples/water/complex_ref_LESSH2O.pdb -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/water 2021-12-19T05:11:42,053 copying build/lib/pele_platform/Examples/water/input_lig_defaults.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/water 2021-12-19T05:11:42,059 copying build/lib/pele_platform/Examples/water/input_previous_water.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/water 2021-12-19T05:11:42,064 copying build/lib/pele_platform/Examples/water/input_all.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/water 2021-12-19T05:11:42,070 copying build/lib/pele_platform/Examples/water/water_pele.conf -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/water 2021-12-19T05:11:42,077 copying build/lib/pele_platform/Examples/water/input_lig.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/water 2021-12-19T05:11:42,084 creating build/bdist.linux-armv7l/wheel/pele_platform/Examples/flags 2021-12-19T05:11:42,086 copying build/lib/pele_platform/Examples/flags/input.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/flags 2021-12-19T05:11:42,094 creating build/bdist.linux-armv7l/wheel/pele_platform/Examples/clustering_xtc 2021-12-19T05:11:42,098 creating build/bdist.linux-armv7l/wheel/pele_platform/Examples/clustering_xtc/0 2021-12-19T05:11:42,100 copying build/lib/pele_platform/Examples/clustering_xtc/0/trajectory_3.xtc -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/clustering_xtc/0 2021-12-19T05:11:42,108 copying build/lib/pele_platform/Examples/clustering_xtc/0/topology.pdb -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/clustering_xtc/0 2021-12-19T05:11:42,145 copying build/lib/pele_platform/Examples/clustering_xtc/0/trajectory_1.xtc -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/clustering_xtc/0 2021-12-19T05:11:42,154 copying build/lib/pele_platform/Examples/clustering_xtc/0/trajectory_4.xtc -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/clustering_xtc/0 2021-12-19T05:11:42,163 copying build/lib/pele_platform/Examples/clustering_xtc/0/report_3 -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/clustering_xtc/0 2021-12-19T05:11:42,168 copying build/lib/pele_platform/Examples/clustering_xtc/0/report_4 -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/clustering_xtc/0 2021-12-19T05:11:42,174 copying build/lib/pele_platform/Examples/clustering_xtc/0/trajectory_2.xtc -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/clustering_xtc/0 2021-12-19T05:11:42,181 copying build/lib/pele_platform/Examples/clustering_xtc/0/report_2 -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/clustering_xtc/0 2021-12-19T05:11:42,185 copying build/lib/pele_platform/Examples/clustering_xtc/0/report_1 -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/clustering_xtc/0 2021-12-19T05:11:42,189 copying build/lib/pele_platform/Examples/clustering_xtc/water_clustering.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/clustering_xtc 2021-12-19T05:11:42,194 creating build/bdist.linux-armv7l/wheel/pele_platform/Examples/PPI 2021-12-19T05:11:42,196 copying build/lib/pele_platform/Examples/PPI/1tnf_ligand.pdb -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/PPI 2021-12-19T05:11:42,202 copying build/lib/pele_platform/Examples/PPI/1tnf_prep.pdb -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/PPI 2021-12-19T05:11:42,264 copying build/lib/pele_platform/Examples/PPI/input_skipref.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/PPI 2021-12-19T05:11:42,269 copying build/lib/pele_platform/Examples/PPI/input.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/PPI 2021-12-19T05:11:42,274 copying build/lib/pele_platform/Examples/PPI/1f47_ligand.pdb -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/PPI 2021-12-19T05:11:42,281 copying build/lib/pele_platform/Examples/PPI/1f47_prep.pdb -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/PPI 2021-12-19T05:11:42,305 copying build/lib/pele_platform/Examples/PPI/input_folder.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/PPI 2021-12-19T05:11:42,312 creating build/bdist.linux-armv7l/wheel/pele_platform/Examples/ligand_conformations 2021-12-19T05:11:42,314 copying build/lib/pele_platform/Examples/ligand_conformations/3.pdb -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/ligand_conformations 2021-12-19T05:11:42,321 copying build/lib/pele_platform/Examples/ligand_conformations/input.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/ligand_conformations 2021-12-19T05:11:42,325 copying build/lib/pele_platform/Examples/ligand_conformations/2.pdb -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/ligand_conformations 2021-12-19T05:11:42,329 copying build/lib/pele_platform/Examples/ligand_conformations/1.pdb -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/ligand_conformations 2021-12-19T05:11:42,335 creating build/bdist.linux-armv7l/wheel/pele_platform/covalent_docking 2021-12-19T05:11:42,336 copying build/lib/pele_platform/covalent_docking/__init__.py -> build/bdist.linux-armv7l/wheel/pele_platform/covalent_docking 2021-12-19T05:11:42,340 copying build/lib/pele_platform/covalent_docking/main.py -> build/bdist.linux-armv7l/wheel/pele_platform/covalent_docking 2021-12-19T05:11:42,348 creating build/bdist.linux-armv7l/wheel/pele_platform/analysis 2021-12-19T05:11:42,351 copying build/lib/pele_platform/analysis/interactive_plot.py -> build/bdist.linux-armv7l/wheel/pele_platform/analysis 2021-12-19T05:11:42,359 copying build/lib/pele_platform/analysis/data.py -> build/bdist.linux-armv7l/wheel/pele_platform/analysis 2021-12-19T05:11:42,369 copying build/lib/pele_platform/analysis/clustering.py -> build/bdist.linux-armv7l/wheel/pele_platform/analysis 2021-12-19T05:11:42,377 copying build/lib/pele_platform/analysis/analysis.py -> build/bdist.linux-armv7l/wheel/pele_platform/analysis 2021-12-19T05:11:42,390 copying build/lib/pele_platform/analysis/pdf_report.py -> build/bdist.linux-armv7l/wheel/pele_platform/analysis 2021-12-19T05:11:42,396 copying build/lib/pele_platform/analysis/__init__.py -> build/bdist.linux-armv7l/wheel/pele_platform/analysis 2021-12-19T05:11:42,401 copying build/lib/pele_platform/analysis/plot.py -> build/bdist.linux-armv7l/wheel/pele_platform/analysis 2021-12-19T05:11:42,409 copying build/lib/pele_platform/plotter.py -> build/bdist.linux-armv7l/wheel/pele_platform 2021-12-19T05:11:42,423 creating build/bdist.linux-armv7l/wheel/pele_platform/site_finder 2021-12-19T05:11:42,424 copying build/lib/pele_platform/site_finder/__init__.py -> build/bdist.linux-armv7l/wheel/pele_platform/site_finder 2021-12-19T05:11:42,428 copying build/lib/pele_platform/site_finder/main.py -> build/bdist.linux-armv7l/wheel/pele_platform/site_finder 2021-12-19T05:11:42,433 copying build/lib/pele_platform/_version.py -> build/bdist.linux-armv7l/wheel/pele_platform 2021-12-19T05:11:42,438 creating build/bdist.linux-armv7l/wheel/pele_platform/Templates 2021-12-19T05:11:42,440 copying build/lib/pele_platform/Templates/pele_template.conf -> build/bdist.linux-armv7l/wheel/pele_platform/Templates 2021-12-19T05:11:42,445 copying build/lib/pele_platform/Templates/template_adaptive.conf -> build/bdist.linux-armv7l/wheel/pele_platform/Templates 2021-12-19T05:11:42,451 copying build/lib/pele_platform/Templates/solventParamsHCTOBC.txt -> build/bdist.linux-armv7l/wheel/pele_platform/Templates 2021-12-19T05:11:42,464 creating build/bdist.linux-armv7l/wheel/pele_platform/Checker 2021-12-19T05:11:42,467 copying build/lib/pele_platform/Checker/pdb_checker.py -> build/bdist.linux-armv7l/wheel/pele_platform/Checker 2021-12-19T05:11:42,474 copying build/lib/pele_platform/Checker/executable.py -> build/bdist.linux-armv7l/wheel/pele_platform/Checker 2021-12-19T05:11:42,479 copying build/lib/pele_platform/Checker/python_version.py -> build/bdist.linux-armv7l/wheel/pele_platform/Checker 2021-12-19T05:11:42,484 copying build/lib/pele_platform/Checker/valid_flags.py -> build/bdist.linux-armv7l/wheel/pele_platform/Checker 2021-12-19T05:11:42,491 copying build/lib/pele_platform/Checker/__init__.py -> build/bdist.linux-armv7l/wheel/pele_platform/Checker 2021-12-19T05:11:42,495 copying build/lib/pele_platform/Checker/environment_variables.py -> build/bdist.linux-armv7l/wheel/pele_platform/Checker 2021-12-19T05:11:42,501 copying build/lib/pele_platform/Checker/main.py -> build/bdist.linux-armv7l/wheel/pele_platform/Checker 2021-12-19T05:11:42,508 creating build/bdist.linux-armv7l/wheel/pele_platform/Errors 2021-12-19T05:11:42,510 copying build/lib/pele_platform/Errors/__init__.py -> build/bdist.linux-armv7l/wheel/pele_platform/Errors 2021-12-19T05:11:42,515 copying build/lib/pele_platform/Errors/custom_errors.py -> build/bdist.linux-armv7l/wheel/pele_platform/Errors 2021-12-19T05:11:42,522 creating build/bdist.linux-armv7l/wheel/pele_platform/Frag 2021-12-19T05:11:42,525 copying build/lib/pele_platform/Frag/libraries.py -> build/bdist.linux-armv7l/wheel/pele_platform/Frag 2021-12-19T05:11:42,530 copying build/lib/pele_platform/Frag/fragments.py -> build/bdist.linux-armv7l/wheel/pele_platform/Frag 2021-12-19T05:11:42,534 copying build/lib/pele_platform/Frag/checker.py -> build/bdist.linux-armv7l/wheel/pele_platform/Frag 2021-12-19T05:11:42,538 copying build/lib/pele_platform/Frag/simulation.py -> build/bdist.linux-armv7l/wheel/pele_platform/Frag 2021-12-19T05:11:42,545 creating build/bdist.linux-armv7l/wheel/pele_platform/Frag/parameters 2021-12-19T05:11:42,548 copying build/lib/pele_platform/Frag/parameters/files.py -> build/bdist.linux-armv7l/wheel/pele_platform/Frag/parameters 2021-12-19T05:11:42,554 copying build/lib/pele_platform/Frag/parameters/metrics.py -> build/bdist.linux-armv7l/wheel/pele_platform/Frag/parameters 2021-12-19T05:11:42,559 copying build/lib/pele_platform/Frag/parameters/simulation.py -> build/bdist.linux-armv7l/wheel/pele_platform/Frag/parameters 2021-12-19T05:11:42,564 copying build/lib/pele_platform/Frag/parameters/optional.py -> build/bdist.linux-armv7l/wheel/pele_platform/Frag/parameters 2021-12-19T05:11:42,570 copying build/lib/pele_platform/Frag/parameters/water.py -> build/bdist.linux-armv7l/wheel/pele_platform/Frag/parameters 2021-12-19T05:11:42,575 copying build/lib/pele_platform/Frag/parameters/__init__.py -> build/bdist.linux-armv7l/wheel/pele_platform/Frag/parameters 2021-12-19T05:11:42,581 copying build/lib/pele_platform/Frag/helpers.py -> build/bdist.linux-armv7l/wheel/pele_platform/Frag 2021-12-19T05:11:42,588 copying build/lib/pele_platform/Frag/atoms.py -> build/bdist.linux-armv7l/wheel/pele_platform/Frag 2021-12-19T05:11:42,593 copying build/lib/pele_platform/Frag/analysis.py -> build/bdist.linux-armv7l/wheel/pele_platform/Frag 2021-12-19T05:11:42,599 copying build/lib/pele_platform/Frag/__init__.py -> build/bdist.linux-armv7l/wheel/pele_platform/Frag 2021-12-19T05:11:42,604 copying build/lib/pele_platform/Frag/generative_model.py -> build/bdist.linux-armv7l/wheel/pele_platform/Frag 2021-12-19T05:11:42,611 creating build/bdist.linux-armv7l/wheel/pele_platform/features 2021-12-19T05:11:42,613 copying build/lib/pele_platform/features/adaptive.py -> build/bdist.linux-armv7l/wheel/pele_platform/features 2021-12-19T05:11:42,621 copying build/lib/pele_platform/features/frag.py -> build/bdist.linux-armv7l/wheel/pele_platform/features 2021-12-19T05:11:42,626 copying build/lib/pele_platform/features/__init__.py -> build/bdist.linux-armv7l/wheel/pele_platform/features 2021-12-19T05:11:42,631 copying build/lib/pele_platform/__init__.py -> build/bdist.linux-armv7l/wheel/pele_platform 2021-12-19T05:11:42,637 creating build/bdist.linux-armv7l/wheel/pele_platform/RNA 2021-12-19T05:11:42,639 copying build/lib/pele_platform/RNA/prep.py -> build/bdist.linux-armv7l/wheel/pele_platform/RNA 2021-12-19T05:11:42,645 copying build/lib/pele_platform/RNA/__init__.py -> build/bdist.linux-armv7l/wheel/pele_platform/RNA 2021-12-19T05:11:42,652 creating build/bdist.linux-armv7l/wheel/pele_platform/Adaptive 2021-12-19T05:11:42,654 copying build/lib/pele_platform/Adaptive/preequilibrator.py -> build/bdist.linux-armv7l/wheel/pele_platform/Adaptive 2021-12-19T05:11:42,661 copying build/lib/pele_platform/Adaptive/metrics.py -> build/bdist.linux-armv7l/wheel/pele_platform/Adaptive 2021-12-19T05:11:42,666 copying build/lib/pele_platform/Adaptive/simulation.py -> build/bdist.linux-armv7l/wheel/pele_platform/Adaptive 2021-12-19T05:11:42,674 copying build/lib/pele_platform/Adaptive/__init__.py -> build/bdist.linux-armv7l/wheel/pele_platform/Adaptive 2021-12-19T05:11:42,679 copying build/lib/pele_platform/Adaptive/box.py -> build/bdist.linux-armv7l/wheel/pele_platform/Adaptive 2021-12-19T05:11:42,684 copying build/lib/pele_platform/Adaptive/pca.py -> build/bdist.linux-armv7l/wheel/pele_platform/Adaptive 2021-12-19T05:11:42,690 copying build/lib/pele_platform/Adaptive/parametrizer.py -> build/bdist.linux-armv7l/wheel/pele_platform/Adaptive 2021-12-19T05:11:42,700 copying build/lib/pele_platform/Adaptive/plop_ligand_parametrization.py -> build/bdist.linux-armv7l/wheel/pele_platform/Adaptive 2021-12-19T05:11:42,705 copying build/lib/pele_platform/Adaptive/interaction_restrictions.py -> build/bdist.linux-armv7l/wheel/pele_platform/Adaptive 2021-12-19T05:11:42,712 copying build/lib/pele_platform/Adaptive/plop_solvent.py -> build/bdist.linux-armv7l/wheel/pele_platform/Adaptive 2021-12-19T05:11:42,718 creating build/bdist.linux-armv7l/wheel/pele_platform/constants 2021-12-19T05:11:42,721 copying build/lib/pele_platform/constants/pele_params.py -> build/bdist.linux-armv7l/wheel/pele_platform/constants 2021-12-19T05:11:42,728 copying build/lib/pele_platform/constants/constants.py -> build/bdist.linux-armv7l/wheel/pele_platform/constants 2021-12-19T05:11:42,734 copying build/lib/pele_platform/constants/__init__.py -> build/bdist.linux-armv7l/wheel/pele_platform/constants 2021-12-19T05:11:42,737 copying build/lib/pele_platform/converter.py -> build/bdist.linux-armv7l/wheel/pele_platform 2021-12-19T05:11:42,745 creating build/bdist.linux-armv7l/wheel/pele_platform/out_in 2021-12-19T05:11:42,747 copying build/lib/pele_platform/out_in/__init__.py -> build/bdist.linux-armv7l/wheel/pele_platform/out_in 2021-12-19T05:11:42,751 copying build/lib/pele_platform/out_in/main.py -> build/bdist.linux-armv7l/wheel/pele_platform/out_in 2021-12-19T05:11:42,758 creating build/bdist.linux-armv7l/wheel/pele_platform/enzyme_engineering 2021-12-19T05:11:42,761 copying build/lib/pele_platform/enzyme_engineering/__init__.py -> build/bdist.linux-armv7l/wheel/pele_platform/enzyme_engineering 2021-12-19T05:11:42,766 copying build/lib/pele_platform/enzyme_engineering/saturated_mutagenesis.py -> build/bdist.linux-armv7l/wheel/pele_platform/enzyme_engineering 2021-12-19T05:11:42,772 creating build/bdist.linux-armv7l/wheel/pele_platform/gpcr 2021-12-19T05:11:42,774 copying build/lib/pele_platform/gpcr/__init__.py -> build/bdist.linux-armv7l/wheel/pele_platform/gpcr 2021-12-19T05:11:42,778 copying build/lib/pele_platform/gpcr/main.py -> build/bdist.linux-armv7l/wheel/pele_platform/gpcr 2021-12-19T05:11:42,783 creating build/bdist.linux-armv7l/wheel/pele_platform/Utilities 2021-12-19T05:11:42,785 creating build/bdist.linux-armv7l/wheel/pele_platform/Utilities/Parameters 2021-12-19T05:11:42,788 copying build/lib/pele_platform/Utilities/Parameters/parameters.py -> build/bdist.linux-armv7l/wheel/pele_platform/Utilities/Parameters 2021-12-19T05:11:42,795 copying build/lib/pele_platform/Utilities/Parameters/__init__.py -> build/bdist.linux-armv7l/wheel/pele_platform/Utilities/Parameters 2021-12-19T05:11:42,802 creating build/bdist.linux-armv7l/wheel/pele_platform/Utilities/Parameters/SimulationParams 2021-12-19T05:11:42,806 creating build/bdist.linux-armv7l/wheel/pele_platform/Utilities/Parameters/SimulationParams/MSMParams 2021-12-19T05:11:42,809 copying build/lib/pele_platform/Utilities/Parameters/SimulationParams/MSMParams/__init__.py -> build/bdist.linux-armv7l/wheel/pele_platform/Utilities/Parameters/SimulationParams/MSMParams 2021-12-19T05:11:42,813 copying build/lib/pele_platform/Utilities/Parameters/SimulationParams/MSMParams/msm_params.py -> build/bdist.linux-armv7l/wheel/pele_platform/Utilities/Parameters/SimulationParams/MSMParams 2021-12-19T05:11:42,818 creating build/bdist.linux-armv7l/wheel/pele_platform/Utilities/Parameters/SimulationParams/GlideParams 2021-12-19T05:11:42,819 copying build/lib/pele_platform/Utilities/Parameters/SimulationParams/GlideParams/glide_params.py -> build/bdist.linux-armv7l/wheel/pele_platform/Utilities/Parameters/SimulationParams/GlideParams 2021-12-19T05:11:42,824 copying build/lib/pele_platform/Utilities/Parameters/SimulationParams/GlideParams/__init__.py -> build/bdist.linux-armv7l/wheel/pele_platform/Utilities/Parameters/SimulationParams/GlideParams 2021-12-19T05:11:42,828 creating build/bdist.linux-armv7l/wheel/pele_platform/Utilities/Parameters/SimulationParams/PCA 2021-12-19T05:11:42,830 copying build/lib/pele_platform/Utilities/Parameters/SimulationParams/PCA/__init__.py -> build/bdist.linux-armv7l/wheel/pele_platform/Utilities/Parameters/SimulationParams/PCA 2021-12-19T05:11:42,836 copying build/lib/pele_platform/Utilities/Parameters/SimulationParams/PCA/pca.py -> build/bdist.linux-armv7l/wheel/pele_platform/Utilities/Parameters/SimulationParams/PCA 2021-12-19T05:11:42,844 creating build/bdist.linux-armv7l/wheel/pele_platform/Utilities/Parameters/SimulationParams/InOutParams 2021-12-19T05:11:42,846 copying build/lib/pele_platform/Utilities/Parameters/SimulationParams/InOutParams/__init__.py -> build/bdist.linux-armv7l/wheel/pele_platform/Utilities/Parameters/SimulationParams/InOutParams 2021-12-19T05:11:42,851 copying build/lib/pele_platform/Utilities/Parameters/SimulationParams/InOutParams/inout_params.py -> build/bdist.linux-armv7l/wheel/pele_platform/Utilities/Parameters/SimulationParams/InOutParams 2021-12-19T05:11:42,859 creating build/bdist.linux-armv7l/wheel/pele_platform/Utilities/Parameters/SimulationParams/site_finder 2021-12-19T05:11:42,861 copying build/lib/pele_platform/Utilities/Parameters/SimulationParams/site_finder/site_finder.py -> build/bdist.linux-armv7l/wheel/pele_platform/Utilities/Parameters/SimulationParams/site_finder 2021-12-19T05:11:42,868 copying build/lib/pele_platform/Utilities/Parameters/SimulationParams/site_finder/__init__.py -> build/bdist.linux-armv7l/wheel/pele_platform/Utilities/Parameters/SimulationParams/site_finder 2021-12-19T05:11:42,872 copying build/lib/pele_platform/Utilities/Parameters/SimulationParams/simulation_params.py -> build/bdist.linux-armv7l/wheel/pele_platform/Utilities/Parameters/SimulationParams 2021-12-19T05:11:42,880 creating build/bdist.linux-armv7l/wheel/pele_platform/Utilities/Parameters/SimulationParams/BiasParams 2021-12-19T05:11:42,882 copying build/lib/pele_platform/Utilities/Parameters/SimulationParams/BiasParams/bias_params.py -> build/bdist.linux-armv7l/wheel/pele_platform/Utilities/Parameters/SimulationParams/BiasParams 2021-12-19T05:11:42,887 copying build/lib/pele_platform/Utilities/Parameters/SimulationParams/BiasParams/__init__.py -> build/bdist.linux-armv7l/wheel/pele_platform/Utilities/Parameters/SimulationParams/BiasParams 2021-12-19T05:11:42,891 copying build/lib/pele_platform/Utilities/Parameters/SimulationParams/__init__.py -> build/bdist.linux-armv7l/wheel/pele_platform/Utilities/Parameters/SimulationParams 2021-12-19T05:11:42,897 creating build/bdist.linux-armv7l/wheel/pele_platform/Utilities/Parameters/SimulationParams/PPI 2021-12-19T05:11:42,900 copying build/lib/pele_platform/Utilities/Parameters/SimulationParams/PPI/__init__.py -> build/bdist.linux-armv7l/wheel/pele_platform/Utilities/Parameters/SimulationParams/PPI 2021-12-19T05:11:42,905 copying build/lib/pele_platform/Utilities/Parameters/SimulationParams/PPI/ppi.py -> build/bdist.linux-armv7l/wheel/pele_platform/Utilities/Parameters/SimulationParams/PPI 2021-12-19T05:11:42,912 creating build/bdist.linux-armv7l/wheel/pele_platform/Utilities/Parameters/SimulationFolders 2021-12-19T05:11:42,915 copying build/lib/pele_platform/Utilities/Parameters/SimulationFolders/simulation_folders.py -> build/bdist.linux-armv7l/wheel/pele_platform/Utilities/Parameters/SimulationFolders 2021-12-19T05:11:42,921 copying build/lib/pele_platform/Utilities/Parameters/SimulationFolders/__init__.py -> build/bdist.linux-armv7l/wheel/pele_platform/Utilities/Parameters/SimulationFolders 2021-12-19T05:11:42,928 creating build/bdist.linux-armv7l/wheel/pele_platform/Utilities/Helpers 2021-12-19T05:11:42,931 copying build/lib/pele_platform/Utilities/Helpers/plop_launcher.py -> build/bdist.linux-armv7l/wheel/pele_platform/Utilities/Helpers 2021-12-19T05:11:42,936 copying build/lib/pele_platform/Utilities/Helpers/simulation.py -> build/bdist.linux-armv7l/wheel/pele_platform/Utilities/Helpers 2021-12-19T05:11:42,941 copying build/lib/pele_platform/Utilities/Helpers/helpers.py -> build/bdist.linux-armv7l/wheel/pele_platform/Utilities/Helpers 2021-12-19T05:11:42,948 creating build/bdist.linux-armv7l/wheel/pele_platform/Utilities/Helpers/constraints 2021-12-19T05:11:42,950 copying build/lib/pele_platform/Utilities/Helpers/constraints/smiles_constraints.py -> build/bdist.linux-armv7l/wheel/pele_platform/Utilities/Helpers/constraints 2021-12-19T05:11:42,958 copying build/lib/pele_platform/Utilities/Helpers/constraints/__init__.py -> build/bdist.linux-armv7l/wheel/pele_platform/Utilities/Helpers/constraints 2021-12-19T05:11:42,962 copying build/lib/pele_platform/Utilities/Helpers/constraints/alpha_constraints.py -> build/bdist.linux-armv7l/wheel/pele_platform/Utilities/Helpers/constraints 2021-12-19T05:11:42,969 copying build/lib/pele_platform/Utilities/Helpers/map_atoms.py -> build/bdist.linux-armv7l/wheel/pele_platform/Utilities/Helpers 2021-12-19T05:11:42,975 copying build/lib/pele_platform/Utilities/Helpers/yaml_parser.py -> build/bdist.linux-armv7l/wheel/pele_platform/Utilities/Helpers 2021-12-19T05:11:42,981 copying build/lib/pele_platform/Utilities/Helpers/interaction_constraints.py -> build/bdist.linux-armv7l/wheel/pele_platform/Utilities/Helpers 2021-12-19T05:11:42,986 copying build/lib/pele_platform/Utilities/Helpers/missing_residues.py -> build/bdist.linux-armv7l/wheel/pele_platform/Utilities/Helpers 2021-12-19T05:11:42,990 copying build/lib/pele_platform/Utilities/Helpers/water.py -> build/bdist.linux-armv7l/wheel/pele_platform/Utilities/Helpers 2021-12-19T05:11:42,997 copying build/lib/pele_platform/Utilities/Helpers/launcher.py -> build/bdist.linux-armv7l/wheel/pele_platform/Utilities/Helpers 2021-12-19T05:11:43,003 copying build/lib/pele_platform/Utilities/Helpers/ligand_conformations.py -> build/bdist.linux-armv7l/wheel/pele_platform/Utilities/Helpers 2021-12-19T05:11:43,009 copying build/lib/pele_platform/Utilities/Helpers/calculatePCA4PELE.py -> build/bdist.linux-armv7l/wheel/pele_platform/Utilities/Helpers 2021-12-19T05:11:43,016 copying build/lib/pele_platform/Utilities/Helpers/__init__.py -> build/bdist.linux-armv7l/wheel/pele_platform/Utilities/Helpers 2021-12-19T05:11:43,019 copying build/lib/pele_platform/Utilities/Helpers/conda_deployment.py -> build/bdist.linux-armv7l/wheel/pele_platform/Utilities/Helpers 2021-12-19T05:11:43,023 copying build/lib/pele_platform/Utilities/Helpers/template_builder.py -> build/bdist.linux-armv7l/wheel/pele_platform/Utilities/Helpers 2021-12-19T05:11:43,027 copying build/lib/pele_platform/Utilities/Helpers/system_prep.py -> build/bdist.linux-armv7l/wheel/pele_platform/Utilities/Helpers 2021-12-19T05:11:43,034 creating build/bdist.linux-armv7l/wheel/pele_platform/Utilities/Helpers/Metals 2021-12-19T05:11:43,037 copying build/lib/pele_platform/Utilities/Helpers/Metals/metal_constraints.py -> build/bdist.linux-armv7l/wheel/pele_platform/Utilities/Helpers/Metals 2021-12-19T05:11:43,044 copying build/lib/pele_platform/Utilities/Helpers/Metals/__init__.py -> build/bdist.linux-armv7l/wheel/pele_platform/Utilities/Helpers/Metals 2021-12-19T05:11:43,048 copying build/lib/pele_platform/Utilities/Helpers/Metals/metal_polarisation.py -> build/bdist.linux-armv7l/wheel/pele_platform/Utilities/Helpers/Metals 2021-12-19T05:11:43,054 copying build/lib/pele_platform/Utilities/Helpers/randomize.py -> build/bdist.linux-armv7l/wheel/pele_platform/Utilities/Helpers 2021-12-19T05:11:43,059 copying build/lib/pele_platform/Utilities/Helpers/center_of_mass.py -> build/bdist.linux-armv7l/wheel/pele_platform/Utilities/Helpers 2021-12-19T05:11:43,063 copying build/lib/pele_platform/Utilities/Helpers/solventOBCParamsGenerator.py -> build/bdist.linux-armv7l/wheel/pele_platform/Utilities/Helpers 2021-12-19T05:11:43,069 copying build/lib/pele_platform/Utilities/Helpers/bestStructs.py -> build/bdist.linux-armv7l/wheel/pele_platform/Utilities/Helpers 2021-12-19T05:11:43,074 copying build/lib/pele_platform/Utilities/Helpers/protein_wizard.py -> build/bdist.linux-armv7l/wheel/pele_platform/Utilities/Helpers 2021-12-19T05:11:43,080 copying build/lib/pele_platform/Utilities/__init__.py -> build/bdist.linux-armv7l/wheel/pele_platform/Utilities 2021-12-19T05:11:43,085 copying build/lib/pele_platform/pathway_extractor.py -> build/bdist.linux-armv7l/wheel/pele_platform 2021-12-19T05:11:43,092 copying build/lib/pele_platform/main.py -> build/bdist.linux-armv7l/wheel/pele_platform 2021-12-19T05:11:43,097 creating build/bdist.linux-armv7l/wheel/pele_platform/PPI 2021-12-19T05:11:43,099 copying build/lib/pele_platform/PPI/simulation_launcher.py -> build/bdist.linux-armv7l/wheel/pele_platform/PPI 2021-12-19T05:11:43,103 copying build/lib/pele_platform/PPI/preparation.py -> build/bdist.linux-armv7l/wheel/pele_platform/PPI 2021-12-19T05:11:43,107 copying build/lib/pele_platform/PPI/cluster.py -> build/bdist.linux-armv7l/wheel/pele_platform/PPI 2021-12-19T05:11:43,111 copying build/lib/pele_platform/PPI/__init__.py -> build/bdist.linux-armv7l/wheel/pele_platform/PPI 2021-12-19T05:11:43,115 copying build/lib/pele_platform/PPI/main.py -> build/bdist.linux-armv7l/wheel/pele_platform/PPI 2021-12-19T05:11:43,121 running install_egg_info 2021-12-19T05:11:43,144 Copying pele_platform.egg-info to build/bdist.linux-armv7l/wheel/pele_platform-1.6.2-py3.5.egg-info 2021-12-19T05:11:43,171 running install_scripts 2021-12-19T05:11:43,427 creating build/bdist.linux-armv7l/wheel/pele_platform-1.6.2.dist-info/WHEEL 2021-12-19T05:12:01,644 Building wheel for pele-platform (setup.py): finished with status 'done' 2021-12-19T05:12:01,858 Created wheel for pele-platform: filename=pele_platform-1.6.2-py3-none-any.whl size=12616061 sha256=043772a66d914c07b681016d9eb21a66c3f2fa258b180cfca7448bf80837f378 2021-12-19T05:12:01,859 Stored in directory: /tmp/pip-ephem-wheel-cache-ge1jdgqy/wheels/32/f6/56/6080a759150cf1969f10a069721ee6bb39b43566165749db97 2021-12-19T05:12:01,928 Successfully built pele-platform 2021-12-19T05:12:04,120 Removed build tracker: '/tmp/pip-req-tracker-lqg501j_'