2022-02-14T12:48:13,112 Created temporary directory: /tmp/pip-ephem-wheel-cache-68yilfrs 2022-02-14T12:48:13,118 Created temporary directory: /tmp/pip-req-tracker-n7g_nuds 2022-02-14T12:48:13,119 Initialized build tracking at /tmp/pip-req-tracker-n7g_nuds 2022-02-14T12:48:13,120 Created build tracker: /tmp/pip-req-tracker-n7g_nuds 2022-02-14T12:48:13,120 Entered build tracker: /tmp/pip-req-tracker-n7g_nuds 2022-02-14T12:48:13,121 Created temporary directory: /tmp/pip-wheel-my7j6guc 2022-02-14T12:48:13,196 Looking in indexes: https://pypi.org/simple, https://www.piwheels.org/simple 2022-02-14T12:48:13,200 2 location(s) to search for versions of pele-platform: 2022-02-14T12:48:13,200 * https://pypi.org/simple/pele-platform/ 2022-02-14T12:48:13,200 * https://www.piwheels.org/simple/pele-platform/ 2022-02-14T12:48:13,200 Fetching project page and analyzing links: https://pypi.org/simple/pele-platform/ 2022-02-14T12:48:13,203 Getting page https://pypi.org/simple/pele-platform/ 2022-02-14T12:48:13,207 Found index url https://pypi.org/simple 2022-02-14T12:48:13,567 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 2022-02-14T12:48:13,569 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 2022-02-14T12:48:13,569 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 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2022-02-14T12:48:13,599 Getting page https://www.piwheels.org/simple/pele-platform/ 2022-02-14T12:48:13,602 Found index url https://www.piwheels.org/simple 2022-02-14T12:48:13,920 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/) 2022-02-14T12:48:13,921 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/) 2022-02-14T12:48:13,921 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/) 2022-02-14T12:48:13,922 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/) 2022-02-14T12:48:13,923 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/) 2022-02-14T12:48:13,923 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/) 2022-02-14T12:48:13,924 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/) 2022-02-14T12:48:13,925 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/) 2022-02-14T12:48:13,925 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/) 2022-02-14T12:48:13,926 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/) 2022-02-14T12:48:13,927 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/) 2022-02-14T12:48:13,927 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/) 2022-02-14T12:48:13,928 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/) 2022-02-14T12:48:13,928 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/) 2022-02-14T12:48:13,929 Skipping link: No binaries permitted for pele-platform: 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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/) 2022-02-14T12:48:13,953 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/) 2022-02-14T12:48:13,954 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/) 2022-02-14T12:48:13,954 Skipping link: No binaries permitted for pele-platform: https://www.piwheels.org/simple/pele-platform/pele_platform-1.6.2-py3-none-any.whl#sha256=043772a66d914c07b681016d9eb21a66c3f2fa258b180cfca7448bf80837f378 (from https://www.piwheels.org/simple/pele-platform/) 2022-02-14T12:48:13,996 Given no hashes to check 1 links for project 'pele-platform': discarding no candidates 2022-02-14T12:48:14,029 Collecting pele-platform==1.6.3 2022-02-14T12:48:14,032 Created temporary directory: /tmp/pip-unpack-kfnkx26b 2022-02-14T12:48:14,821 Downloading pele_platform-1.6.3.tar.gz (12.3 MB) 2022-02-14T12:48:28,592 Added pele-platform==1.6.3 from https://files.pythonhosted.org/packages/94/2d/6751082093353f27acdc8413e4ef75cdc0ea1d3d57e3d50ea81f3e24199d/pele_platform-1.6.3.tar.gz#sha256=70fd3288fd46d556490a992ef0adc3e4c3da8f15fd651845109f476ad23f4f19 to build tracker '/tmp/pip-req-tracker-n7g_nuds' 2022-02-14T12:48:28,596 Running setup.py (path:/tmp/pip-wheel-my7j6guc/pele-platform_5797afcb836f445582b40e0b429d2cfa/setup.py) egg_info for package pele-platform 2022-02-14T12:48:28,599 Created temporary directory: /tmp/pip-pip-egg-info-neh8iwte 2022-02-14T12:48:28,600 Running command python setup.py egg_info 2022-02-14T12:48:31,321 running egg_info 2022-02-14T12:48:31,327 creating /tmp/pip-pip-egg-info-neh8iwte/pele_platform.egg-info 2022-02-14T12:48:31,329 writing dependency_links to /tmp/pip-pip-egg-info-neh8iwte/pele_platform.egg-info/dependency_links.txt 2022-02-14T12:48:31,334 writing requirements to /tmp/pip-pip-egg-info-neh8iwte/pele_platform.egg-info/requires.txt 2022-02-14T12:48:31,336 writing top-level names to /tmp/pip-pip-egg-info-neh8iwte/pele_platform.egg-info/top_level.txt 2022-02-14T12:48:31,339 writing /tmp/pip-pip-egg-info-neh8iwte/pele_platform.egg-info/PKG-INFO 2022-02-14T12:48:31,346 writing manifest file '/tmp/pip-pip-egg-info-neh8iwte/pele_platform.egg-info/SOURCES.txt' 2022-02-14T12:48:31,397 reading manifest file '/tmp/pip-pip-egg-info-neh8iwte/pele_platform.egg-info/SOURCES.txt' 2022-02-14T12:48:31,402 reading manifest template 'MANIFEST.in' 2022-02-14T12:48:31,406 warning: no files found matching 'pele_platform/Utilities/PlopRotTemp/param/*' 2022-02-14T12:48:31,406 warning: no files found matching 'pele_platform/AdaptivePELE/atomset/*' 2022-02-14T12:48:31,407 warning: no files found matching 'pele_platform/AdaptivePELE/freeEnergies/*' 2022-02-14T12:48:31,408 warning: no files found matching '*' under directory 'pele_platform/Utilities/PPP/Data/' 2022-02-14T12:48:31,975 warning: no files found matching '*' under directory 'tests/data' 2022-02-14T12:48:32,023 writing manifest file '/tmp/pip-pip-egg-info-neh8iwte/pele_platform.egg-info/SOURCES.txt' 2022-02-14T12:48:32,162 Source in /tmp/pip-wheel-my7j6guc/pele-platform_5797afcb836f445582b40e0b429d2cfa has version 1.6.3, which satisfies requirement pele-platform==1.6.3 from https://files.pythonhosted.org/packages/94/2d/6751082093353f27acdc8413e4ef75cdc0ea1d3d57e3d50ea81f3e24199d/pele_platform-1.6.3.tar.gz#sha256=70fd3288fd46d556490a992ef0adc3e4c3da8f15fd651845109f476ad23f4f19 2022-02-14T12:48:32,164 Removed pele-platform==1.6.3 from https://files.pythonhosted.org/packages/94/2d/6751082093353f27acdc8413e4ef75cdc0ea1d3d57e3d50ea81f3e24199d/pele_platform-1.6.3.tar.gz#sha256=70fd3288fd46d556490a992ef0adc3e4c3da8f15fd651845109f476ad23f4f19 from build tracker '/tmp/pip-req-tracker-n7g_nuds' 2022-02-14T12:48:32,172 Created temporary directory: /tmp/pip-unpack-4v8uix4h 2022-02-14T12:48:32,173 Building wheels for collected packages: pele-platform 2022-02-14T12:48:32,182 Created temporary directory: /tmp/pip-wheel-3v097ygs 2022-02-14T12:48:32,183 Building wheel for pele-platform (setup.py): started 2022-02-14T12:48:32,184 Destination directory: /tmp/pip-wheel-3v097ygs 2022-02-14T12:48:32,184 Running command /usr/bin/python3 -u -c 'import sys, setuptools, tokenize; sys.argv[0] = '"'"'/tmp/pip-wheel-my7j6guc/pele-platform_5797afcb836f445582b40e0b429d2cfa/setup.py'"'"'; __file__='"'"'/tmp/pip-wheel-my7j6guc/pele-platform_5797afcb836f445582b40e0b429d2cfa/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-3v097ygs 2022-02-14T12:48:34,875 running bdist_wheel 2022-02-14T12:48:34,886 running build 2022-02-14T12:48:34,887 running build_py 2022-02-14T12:48:34,900 creating build 2022-02-14T12:48:34,901 creating build/lib 2022-02-14T12:48:34,903 creating build/lib/pele_platform 2022-02-14T12:48:34,905 copying pele_platform/converter.py -> build/lib/pele_platform 2022-02-14T12:48:34,912 copying pele_platform/pathway_extractor.py -> build/lib/pele_platform 2022-02-14T12:48:34,917 copying pele_platform/main.py -> build/lib/pele_platform 2022-02-14T12:48:34,921 copying pele_platform/_version.py -> build/lib/pele_platform 2022-02-14T12:48:34,925 copying pele_platform/plotter.py -> build/lib/pele_platform 2022-02-14T12:48:34,935 copying pele_platform/__init__.py -> build/lib/pele_platform 2022-02-14T12:48:34,941 creating build/lib/pele_platform/analysis 2022-02-14T12:48:34,943 copying pele_platform/analysis/pdf_report.py -> build/lib/pele_platform/analysis 2022-02-14T12:48:34,947 copying pele_platform/analysis/data.py -> build/lib/pele_platform/analysis 2022-02-14T12:48:34,955 copying pele_platform/analysis/interactive_plot.py -> build/lib/pele_platform/analysis 2022-02-14T12:48:34,962 copying pele_platform/analysis/__init__.py -> build/lib/pele_platform/analysis 2022-02-14T12:48:34,966 copying pele_platform/analysis/plot.py -> build/lib/pele_platform/analysis 2022-02-14T12:48:34,972 copying pele_platform/analysis/analysis.py -> build/lib/pele_platform/analysis 2022-02-14T12:48:34,984 copying pele_platform/analysis/clustering.py -> build/lib/pele_platform/analysis 2022-02-14T12:48:34,990 creating build/lib/pele_platform/site_finder 2022-02-14T12:48:34,992 copying pele_platform/site_finder/main.py -> build/lib/pele_platform/site_finder 2022-02-14T12:48:34,998 copying pele_platform/site_finder/__init__.py -> build/lib/pele_platform/site_finder 2022-02-14T12:48:35,002 creating build/lib/pele_platform/features 2022-02-14T12:48:35,005 copying pele_platform/features/adaptive.py -> build/lib/pele_platform/features 2022-02-14T12:48:35,013 copying pele_platform/features/frag.py -> build/lib/pele_platform/features 2022-02-14T12:48:35,018 copying pele_platform/features/__init__.py -> build/lib/pele_platform/features 2022-02-14T12:48:35,024 creating build/lib/pele_platform/covalent_docking 2022-02-14T12:48:35,026 copying pele_platform/covalent_docking/main.py -> build/lib/pele_platform/covalent_docking 2022-02-14T12:48:35,031 copying pele_platform/covalent_docking/__init__.py -> build/lib/pele_platform/covalent_docking 2022-02-14T12:48:35,036 creating build/lib/pele_platform/Checker 2022-02-14T12:48:35,038 copying pele_platform/Checker/main.py -> build/lib/pele_platform/Checker 2022-02-14T12:48:35,043 copying pele_platform/Checker/environment_variables.py -> build/lib/pele_platform/Checker 2022-02-14T12:48:35,047 copying pele_platform/Checker/executable.py -> build/lib/pele_platform/Checker 2022-02-14T12:48:35,050 copying pele_platform/Checker/__init__.py -> build/lib/pele_platform/Checker 2022-02-14T12:48:35,053 copying pele_platform/Checker/valid_flags.py -> build/lib/pele_platform/Checker 2022-02-14T12:48:35,058 copying pele_platform/Checker/pdb_checker.py -> build/lib/pele_platform/Checker 2022-02-14T12:48:35,063 copying pele_platform/Checker/python_version.py -> build/lib/pele_platform/Checker 2022-02-14T12:48:35,068 creating build/lib/pele_platform/Frag 2022-02-14T12:48:35,071 copying pele_platform/Frag/checker.py -> build/lib/pele_platform/Frag 2022-02-14T12:48:35,075 copying pele_platform/Frag/fragments.py -> build/lib/pele_platform/Frag 2022-02-14T12:48:35,079 copying pele_platform/Frag/libraries.py -> build/lib/pele_platform/Frag 2022-02-14T12:48:35,085 copying pele_platform/Frag/atoms.py -> build/lib/pele_platform/Frag 2022-02-14T12:48:35,089 copying pele_platform/Frag/generative_model.py -> build/lib/pele_platform/Frag 2022-02-14T12:48:35,093 copying pele_platform/Frag/helpers.py -> build/lib/pele_platform/Frag 2022-02-14T12:48:35,098 copying pele_platform/Frag/__init__.py -> build/lib/pele_platform/Frag 2022-02-14T12:48:35,102 copying pele_platform/Frag/analysis.py -> build/lib/pele_platform/Frag 2022-02-14T12:48:35,108 copying pele_platform/Frag/simulation.py -> build/lib/pele_platform/Frag 2022-02-14T12:48:35,117 creating build/lib/pele_platform/out_in 2022-02-14T12:48:35,120 copying pele_platform/out_in/main.py -> build/lib/pele_platform/out_in 2022-02-14T12:48:35,125 copying pele_platform/out_in/__init__.py -> build/lib/pele_platform/out_in 2022-02-14T12:48:35,130 creating build/lib/pele_platform/Adaptive 2022-02-14T12:48:35,132 copying pele_platform/Adaptive/pca.py -> build/lib/pele_platform/Adaptive 2022-02-14T12:48:35,136 copying pele_platform/Adaptive/interaction_restrictions.py -> build/lib/pele_platform/Adaptive 2022-02-14T12:48:35,141 copying pele_platform/Adaptive/plop_ligand_parametrization.py -> build/lib/pele_platform/Adaptive 2022-02-14T12:48:35,145 copying pele_platform/Adaptive/preequilibrator.py -> build/lib/pele_platform/Adaptive 2022-02-14T12:48:35,150 copying pele_platform/Adaptive/metrics.py -> build/lib/pele_platform/Adaptive 2022-02-14T12:48:35,153 copying pele_platform/Adaptive/box.py -> build/lib/pele_platform/Adaptive 2022-02-14T12:48:35,157 copying pele_platform/Adaptive/plop_solvent.py -> build/lib/pele_platform/Adaptive 2022-02-14T12:48:35,161 copying pele_platform/Adaptive/__init__.py -> build/lib/pele_platform/Adaptive 2022-02-14T12:48:35,165 copying pele_platform/Adaptive/parametrizer.py -> build/lib/pele_platform/Adaptive 2022-02-14T12:48:35,173 copying pele_platform/Adaptive/simulation.py -> build/lib/pele_platform/Adaptive 2022-02-14T12:48:35,180 creating build/lib/pele_platform/constants 2022-02-14T12:48:35,182 copying pele_platform/constants/pele_params.py -> build/lib/pele_platform/constants 2022-02-14T12:48:35,188 copying pele_platform/constants/constants.py -> build/lib/pele_platform/constants 2022-02-14T12:48:35,194 copying pele_platform/constants/__init__.py -> build/lib/pele_platform/constants 2022-02-14T12:48:35,198 creating build/lib/pele_platform/enzyme_engineering 2022-02-14T12:48:35,200 copying pele_platform/enzyme_engineering/saturated_mutagenesis.py -> build/lib/pele_platform/enzyme_engineering 2022-02-14T12:48:35,205 copying pele_platform/enzyme_engineering/__init__.py -> build/lib/pele_platform/enzyme_engineering 2022-02-14T12:48:35,209 creating build/lib/pele_platform/RNA 2022-02-14T12:48:35,211 copying pele_platform/RNA/prep.py -> build/lib/pele_platform/RNA 2022-02-14T12:48:35,216 copying pele_platform/RNA/__init__.py -> build/lib/pele_platform/RNA 2022-02-14T12:48:35,220 creating build/lib/pele_platform/gpcr 2022-02-14T12:48:35,222 copying pele_platform/gpcr/main.py -> build/lib/pele_platform/gpcr 2022-02-14T12:48:35,226 copying pele_platform/gpcr/__init__.py -> build/lib/pele_platform/gpcr 2022-02-14T12:48:35,230 creating build/lib/pele_platform/Utilities 2022-02-14T12:48:35,232 copying pele_platform/Utilities/__init__.py -> build/lib/pele_platform/Utilities 2022-02-14T12:48:35,236 creating build/lib/pele_platform/PPI 2022-02-14T12:48:35,239 copying pele_platform/PPI/cluster.py -> build/lib/pele_platform/PPI 2022-02-14T12:48:35,243 copying pele_platform/PPI/simulation_launcher.py -> build/lib/pele_platform/PPI 2022-02-14T12:48:35,248 copying pele_platform/PPI/preparation.py -> build/lib/pele_platform/PPI 2022-02-14T12:48:35,252 copying pele_platform/PPI/main.py -> build/lib/pele_platform/PPI 2022-02-14T12:48:35,257 copying pele_platform/PPI/__init__.py -> build/lib/pele_platform/PPI 2022-02-14T12:48:35,261 creating build/lib/pele_platform/Errors 2022-02-14T12:48:35,262 copying pele_platform/Errors/__init__.py -> build/lib/pele_platform/Errors 2022-02-14T12:48:35,266 copying pele_platform/Errors/custom_errors.py -> build/lib/pele_platform/Errors 2022-02-14T12:48:35,271 creating build/lib/pele_platform/Frag/parameters 2022-02-14T12:48:35,273 copying pele_platform/Frag/parameters/files.py -> build/lib/pele_platform/Frag/parameters 2022-02-14T12:48:35,278 copying pele_platform/Frag/parameters/metrics.py -> build/lib/pele_platform/Frag/parameters 2022-02-14T12:48:35,283 copying pele_platform/Frag/parameters/water.py -> build/lib/pele_platform/Frag/parameters 2022-02-14T12:48:35,287 copying pele_platform/Frag/parameters/optional.py -> build/lib/pele_platform/Frag/parameters 2022-02-14T12:48:35,291 copying pele_platform/Frag/parameters/__init__.py -> build/lib/pele_platform/Frag/parameters 2022-02-14T12:48:35,295 copying pele_platform/Frag/parameters/simulation.py -> build/lib/pele_platform/Frag/parameters 2022-02-14T12:48:35,302 creating build/lib/pele_platform/Utilities/Helpers 2022-02-14T12:48:35,304 copying pele_platform/Utilities/Helpers/map_atoms.py -> build/lib/pele_platform/Utilities/Helpers 2022-02-14T12:48:35,310 copying pele_platform/Utilities/Helpers/template_builder.py -> build/lib/pele_platform/Utilities/Helpers 2022-02-14T12:48:35,314 copying pele_platform/Utilities/Helpers/yaml_parser.py -> build/lib/pele_platform/Utilities/Helpers 2022-02-14T12:48:35,321 copying pele_platform/Utilities/Helpers/bestStructs.py -> build/lib/pele_platform/Utilities/Helpers 2022-02-14T12:48:35,326 copying pele_platform/Utilities/Helpers/protein_wizard.py -> build/lib/pele_platform/Utilities/Helpers 2022-02-14T12:48:35,331 copying pele_platform/Utilities/Helpers/randomize.py -> build/lib/pele_platform/Utilities/Helpers 2022-02-14T12:48:35,337 copying pele_platform/Utilities/Helpers/plop_launcher.py -> build/lib/pele_platform/Utilities/Helpers 2022-02-14T12:48:35,341 copying pele_platform/Utilities/Helpers/launcher.py -> build/lib/pele_platform/Utilities/Helpers 2022-02-14T12:48:35,345 copying pele_platform/Utilities/Helpers/conda_deployment.py -> build/lib/pele_platform/Utilities/Helpers 2022-02-14T12:48:35,350 copying pele_platform/Utilities/Helpers/system_prep.py -> build/lib/pele_platform/Utilities/Helpers 2022-02-14T12:48:35,355 copying pele_platform/Utilities/Helpers/center_of_mass.py -> build/lib/pele_platform/Utilities/Helpers 2022-02-14T12:48:35,359 copying pele_platform/Utilities/Helpers/interaction_constraints.py -> build/lib/pele_platform/Utilities/Helpers 2022-02-14T12:48:35,363 copying pele_platform/Utilities/Helpers/helpers.py -> build/lib/pele_platform/Utilities/Helpers 2022-02-14T12:48:35,370 copying pele_platform/Utilities/Helpers/water.py -> build/lib/pele_platform/Utilities/Helpers 2022-02-14T12:48:35,376 copying pele_platform/Utilities/Helpers/solventOBCParamsGenerator.py -> build/lib/pele_platform/Utilities/Helpers 2022-02-14T12:48:35,381 copying pele_platform/Utilities/Helpers/__init__.py -> build/lib/pele_platform/Utilities/Helpers 2022-02-14T12:48:35,385 copying pele_platform/Utilities/Helpers/ligand_conformations.py -> build/lib/pele_platform/Utilities/Helpers 2022-02-14T12:48:35,389 copying pele_platform/Utilities/Helpers/calculatePCA4PELE.py -> build/lib/pele_platform/Utilities/Helpers 2022-02-14T12:48:35,396 copying pele_platform/Utilities/Helpers/simulation.py -> build/lib/pele_platform/Utilities/Helpers 2022-02-14T12:48:35,401 copying pele_platform/Utilities/Helpers/missing_residues.py -> build/lib/pele_platform/Utilities/Helpers 2022-02-14T12:48:35,406 creating build/lib/pele_platform/Utilities/Parameters 2022-02-14T12:48:35,408 copying pele_platform/Utilities/Parameters/parameters.py -> build/lib/pele_platform/Utilities/Parameters 2022-02-14T12:48:35,414 copying pele_platform/Utilities/Parameters/__init__.py -> build/lib/pele_platform/Utilities/Parameters 2022-02-14T12:48:35,419 creating build/lib/pele_platform/Utilities/Helpers/Metals 2022-02-14T12:48:35,421 copying pele_platform/Utilities/Helpers/Metals/metal_polarisation.py -> build/lib/pele_platform/Utilities/Helpers/Metals 2022-02-14T12:48:35,425 copying pele_platform/Utilities/Helpers/Metals/__init__.py -> build/lib/pele_platform/Utilities/Helpers/Metals 2022-02-14T12:48:35,429 copying pele_platform/Utilities/Helpers/Metals/metal_constraints.py -> build/lib/pele_platform/Utilities/Helpers/Metals 2022-02-14T12:48:35,436 creating build/lib/pele_platform/Utilities/Helpers/constraints 2022-02-14T12:48:35,438 copying pele_platform/Utilities/Helpers/constraints/smiles_constraints.py -> build/lib/pele_platform/Utilities/Helpers/constraints 2022-02-14T12:48:35,443 copying pele_platform/Utilities/Helpers/constraints/__init__.py -> build/lib/pele_platform/Utilities/Helpers/constraints 2022-02-14T12:48:35,446 copying pele_platform/Utilities/Helpers/constraints/alpha_constraints.py -> build/lib/pele_platform/Utilities/Helpers/constraints 2022-02-14T12:48:35,452 creating build/lib/pele_platform/Utilities/Parameters/SimulationFolders 2022-02-14T12:48:35,454 copying pele_platform/Utilities/Parameters/SimulationFolders/simulation_folders.py -> build/lib/pele_platform/Utilities/Parameters/SimulationFolders 2022-02-14T12:48:35,459 copying pele_platform/Utilities/Parameters/SimulationFolders/__init__.py -> build/lib/pele_platform/Utilities/Parameters/SimulationFolders 2022-02-14T12:48:35,463 creating build/lib/pele_platform/Utilities/Parameters/SimulationParams 2022-02-14T12:48:35,465 copying pele_platform/Utilities/Parameters/SimulationParams/simulation_params.py -> build/lib/pele_platform/Utilities/Parameters/SimulationParams 2022-02-14T12:48:35,472 copying pele_platform/Utilities/Parameters/SimulationParams/__init__.py -> build/lib/pele_platform/Utilities/Parameters/SimulationParams 2022-02-14T12:48:35,477 creating build/lib/pele_platform/Utilities/Parameters/SimulationParams/site_finder 2022-02-14T12:48:35,479 copying pele_platform/Utilities/Parameters/SimulationParams/site_finder/site_finder.py -> build/lib/pele_platform/Utilities/Parameters/SimulationParams/site_finder 2022-02-14T12:48:35,483 copying pele_platform/Utilities/Parameters/SimulationParams/site_finder/__init__.py -> build/lib/pele_platform/Utilities/Parameters/SimulationParams/site_finder 2022-02-14T12:48:35,487 creating build/lib/pele_platform/Utilities/Parameters/SimulationParams/InOutParams 2022-02-14T12:48:35,489 copying pele_platform/Utilities/Parameters/SimulationParams/InOutParams/inout_params.py -> build/lib/pele_platform/Utilities/Parameters/SimulationParams/InOutParams 2022-02-14T12:48:35,493 copying pele_platform/Utilities/Parameters/SimulationParams/InOutParams/__init__.py -> build/lib/pele_platform/Utilities/Parameters/SimulationParams/InOutParams 2022-02-14T12:48:35,498 creating build/lib/pele_platform/Utilities/Parameters/SimulationParams/PCA 2022-02-14T12:48:35,500 copying pele_platform/Utilities/Parameters/SimulationParams/PCA/pca.py -> build/lib/pele_platform/Utilities/Parameters/SimulationParams/PCA 2022-02-14T12:48:35,504 copying pele_platform/Utilities/Parameters/SimulationParams/PCA/__init__.py -> build/lib/pele_platform/Utilities/Parameters/SimulationParams/PCA 2022-02-14T12:48:35,508 creating build/lib/pele_platform/Utilities/Parameters/SimulationParams/MSMParams 2022-02-14T12:48:35,510 copying pele_platform/Utilities/Parameters/SimulationParams/MSMParams/msm_params.py -> build/lib/pele_platform/Utilities/Parameters/SimulationParams/MSMParams 2022-02-14T12:48:35,514 copying pele_platform/Utilities/Parameters/SimulationParams/MSMParams/__init__.py -> build/lib/pele_platform/Utilities/Parameters/SimulationParams/MSMParams 2022-02-14T12:48:35,519 creating build/lib/pele_platform/Utilities/Parameters/SimulationParams/BiasParams 2022-02-14T12:48:35,521 copying pele_platform/Utilities/Parameters/SimulationParams/BiasParams/bias_params.py -> build/lib/pele_platform/Utilities/Parameters/SimulationParams/BiasParams 2022-02-14T12:48:35,525 copying pele_platform/Utilities/Parameters/SimulationParams/BiasParams/__init__.py -> build/lib/pele_platform/Utilities/Parameters/SimulationParams/BiasParams 2022-02-14T12:48:35,529 creating build/lib/pele_platform/Utilities/Parameters/SimulationParams/GlideParams 2022-02-14T12:48:35,531 copying pele_platform/Utilities/Parameters/SimulationParams/GlideParams/__init__.py -> build/lib/pele_platform/Utilities/Parameters/SimulationParams/GlideParams 2022-02-14T12:48:35,535 copying pele_platform/Utilities/Parameters/SimulationParams/GlideParams/glide_params.py -> build/lib/pele_platform/Utilities/Parameters/SimulationParams/GlideParams 2022-02-14T12:48:35,540 creating build/lib/pele_platform/Utilities/Parameters/SimulationParams/PPI 2022-02-14T12:48:35,542 copying pele_platform/Utilities/Parameters/SimulationParams/PPI/ppi.py -> build/lib/pele_platform/Utilities/Parameters/SimulationParams/PPI 2022-02-14T12:48:35,546 copying pele_platform/Utilities/Parameters/SimulationParams/PPI/__init__.py -> build/lib/pele_platform/Utilities/Parameters/SimulationParams/PPI 2022-02-14T12:48:35,549 running egg_info 2022-02-14T12:48:35,569 writing top-level names to pele_platform.egg-info/top_level.txt 2022-02-14T12:48:35,571 writing dependency_links to pele_platform.egg-info/dependency_links.txt 2022-02-14T12:48:35,573 writing pele_platform.egg-info/PKG-INFO 2022-02-14T12:48:35,579 writing requirements to pele_platform.egg-info/requires.txt 2022-02-14T12:48:35,624 reading manifest file 'pele_platform.egg-info/SOURCES.txt' 2022-02-14T12:48:35,652 reading manifest template 'MANIFEST.in' 2022-02-14T12:48:35,655 warning: no files found matching 'pele_platform/Utilities/PlopRotTemp/param/*' 2022-02-14T12:48:35,655 warning: no files found matching 'pele_platform/AdaptivePELE/atomset/*' 2022-02-14T12:48:35,656 warning: no files found matching 'pele_platform/AdaptivePELE/freeEnergies/*' 2022-02-14T12:48:35,657 warning: no files found matching '*' under directory 'pele_platform/Utilities/PPP/Data/' 2022-02-14T12:48:36,097 warning: no files found matching '*' under directory 'tests/data' 2022-02-14T12:48:36,170 writing manifest file 'pele_platform.egg-info/SOURCES.txt' 2022-02-14T12:48:36,282 creating build/lib/pele_platform/Examples 2022-02-14T12:48:36,284 copying pele_platform/Examples/test.sl -> build/lib/pele_platform/Examples 2022-02-14T12:48:36,289 creating build/lib/pele_platform/Examples/Adaptive 2022-02-14T12:48:36,291 copying pele_platform/Examples/Adaptive/STR.rot.assign -> build/lib/pele_platform/Examples/Adaptive 2022-02-14T12:48:36,296 copying pele_platform/Examples/Adaptive/adaptive.conf -> build/lib/pele_platform/Examples/Adaptive 2022-02-14T12:48:36,301 copying pele_platform/Examples/Adaptive/pele_file_4Adaptive.conf -> build/lib/pele_platform/Examples/Adaptive 2022-02-14T12:48:36,306 copying pele_platform/Examples/Adaptive/strz -> build/lib/pele_platform/Examples/Adaptive 2022-02-14T12:48:36,317 copying pele_platform/Examples/Adaptive/test.sl -> build/lib/pele_platform/Examples/Adaptive 2022-02-14T12:48:36,323 creating build/lib/pele_platform/Examples/Msm 2022-02-14T12:48:36,326 copying pele_platform/Examples/Msm/AS4_INIT.mae -> build/lib/pele_platform/Examples/Msm 2022-02-14T12:48:36,334 copying pele_platform/Examples/Msm/PR_1A28_protein.pdb -> build/lib/pele_platform/Examples/Msm 2022-02-14T12:48:36,372 copying pele_platform/Examples/Msm/PR_1A28_xray_-_minimized.pdb -> build/lib/pele_platform/Examples/Msm 2022-02-14T12:48:36,410 copying pele_platform/Examples/Msm/PR_1A28_xray_-_minimized_processed.pdb -> build/lib/pele_platform/Examples/Msm 2022-02-14T12:48:36,449 copying pele_platform/Examples/Msm/PR_AS4.pdb -> build/lib/pele_platform/Examples/Msm 2022-02-14T12:48:36,489 copying pele_platform/Examples/Msm/input.yaml -> build/lib/pele_platform/Examples/Msm 2022-02-14T12:48:36,494 creating build/lib/pele_platform/Examples/PPI 2022-02-14T12:48:36,495 copying pele_platform/Examples/PPI/1f47_ligand.pdb -> build/lib/pele_platform/Examples/PPI 2022-02-14T12:48:36,503 copying pele_platform/Examples/PPI/1f47_prep.pdb -> build/lib/pele_platform/Examples/PPI 2022-02-14T12:48:36,527 copying pele_platform/Examples/PPI/1tnf_ligand.pdb -> build/lib/pele_platform/Examples/PPI 2022-02-14T12:48:36,533 copying pele_platform/Examples/PPI/1tnf_prep.pdb -> build/lib/pele_platform/Examples/PPI 2022-02-14T12:48:36,591 copying pele_platform/Examples/PPI/input.yaml -> build/lib/pele_platform/Examples/PPI 2022-02-14T12:48:36,595 copying pele_platform/Examples/PPI/input_folder.yaml -> build/lib/pele_platform/Examples/PPI 2022-02-14T12:48:36,600 copying pele_platform/Examples/PPI/input_skipref.yaml -> build/lib/pele_platform/Examples/PPI 2022-02-14T12:48:36,606 creating build/lib/pele_platform/Examples/RNA 2022-02-14T12:48:36,609 copying pele_platform/Examples/RNA/2l94.yaml -> build/lib/pele_platform/Examples/RNA 2022-02-14T12:48:36,615 copying pele_platform/Examples/RNA/5C45_prep.pdb -> build/lib/pele_platform/Examples/RNA 2022-02-14T12:48:36,658 copying pele_platform/Examples/RNA/5C45_prep_proc.pdb -> build/lib/pele_platform/Examples/RNA 2022-02-14T12:48:36,698 copying pele_platform/Examples/RNA/input.yaml -> build/lib/pele_platform/Examples/RNA 2022-02-14T12:48:36,702 copying pele_platform/Examples/RNA/input_induced.yaml -> build/lib/pele_platform/Examples/RNA 2022-02-14T12:48:36,709 creating build/lib/pele_platform/Examples/analysis 2022-02-14T12:48:36,711 copying pele_platform/Examples/analysis/input.yaml -> build/lib/pele_platform/Examples/analysis 2022-02-14T12:48:36,718 copying pele_platform/Examples/analysis/input_flags.yaml -> build/lib/pele_platform/Examples/analysis 2022-02-14T12:48:36,724 copying pele_platform/Examples/analysis/input_flags0.yaml -> build/lib/pele_platform/Examples/analysis 2022-02-14T12:48:36,729 copying pele_platform/Examples/analysis/input_xtc.yaml -> build/lib/pele_platform/Examples/analysis 2022-02-14T12:48:36,733 creating build/lib/pele_platform/Examples/analysis/data 2022-02-14T12:48:36,735 copying pele_platform/Examples/analysis/data/MG.rot.assign -> build/lib/pele_platform/Examples/analysis/data 2022-02-14T12:48:36,739 copying pele_platform/Examples/analysis/data/STR.rot.assign -> build/lib/pele_platform/Examples/analysis/data 2022-02-14T12:48:36,743 copying pele_platform/Examples/analysis/data/adaptive.conf -> build/lib/pele_platform/Examples/analysis/data 2022-02-14T12:48:36,748 copying pele_platform/Examples/analysis/data/input.yaml -> build/lib/pele_platform/Examples/analysis/data 2022-02-14T12:48:36,752 copying pele_platform/Examples/analysis/data/input_flags.yaml -> build/lib/pele_platform/Examples/analysis/data 2022-02-14T12:48:36,757 copying pele_platform/Examples/analysis/data/input_flags0.yaml -> build/lib/pele_platform/Examples/analysis/data 2022-02-14T12:48:36,761 copying pele_platform/Examples/analysis/data/input_mae.yaml -> build/lib/pele_platform/Examples/analysis/data 2022-02-14T12:48:36,766 copying pele_platform/Examples/analysis/data/mgz -> build/lib/pele_platform/Examples/analysis/data 2022-02-14T12:48:36,770 copying pele_platform/Examples/analysis/data/pele.conf -> build/lib/pele_platform/Examples/analysis/data 2022-02-14T12:48:36,775 copying pele_platform/Examples/analysis/data/strz -> build/lib/pele_platform/Examples/analysis/data 2022-02-14T12:48:36,779 creating build/lib/pele_platform/Examples/analysis/data/empty_reports_output 2022-02-14T12:48:36,779 creating build/lib/pele_platform/Examples/analysis/data/empty_reports_output/0 2022-02-14T12:48:36,782 copying pele_platform/Examples/analysis/data/empty_reports_output/0/report_1 -> build/lib/pele_platform/Examples/analysis/data/empty_reports_output/0 2022-02-14T12:48:36,787 copying pele_platform/Examples/analysis/data/empty_reports_output/0/report_2 -> build/lib/pele_platform/Examples/analysis/data/empty_reports_output/0 2022-02-14T12:48:36,791 copying pele_platform/Examples/analysis/data/empty_reports_output/0/topologyMapping.txt -> build/lib/pele_platform/Examples/analysis/data/empty_reports_output/0 2022-02-14T12:48:36,796 copying pele_platform/Examples/analysis/data/empty_reports_output/0/trajectory_1.pdb -> build/lib/pele_platform/Examples/analysis/data/empty_reports_output/0 2022-02-14T12:48:36,838 copying pele_platform/Examples/analysis/data/empty_reports_output/0/trajectory_2.pdb -> build/lib/pele_platform/Examples/analysis/data/empty_reports_output/0 2022-02-14T12:48:36,954 creating build/lib/pele_platform/Examples/analysis/data/inputs 2022-02-14T12:48:36,956 copying pele_platform/Examples/analysis/data/inputs/input1.pdb -> build/lib/pele_platform/Examples/analysis/data/inputs 2022-02-14T12:48:36,998 copying pele_platform/Examples/analysis/data/inputs/input2.pdb -> build/lib/pele_platform/Examples/analysis/data/inputs 2022-02-14T12:48:37,039 copying pele_platform/Examples/analysis/data/inputs/input3.pdb -> build/lib/pele_platform/Examples/analysis/data/inputs 2022-02-14T12:48:37,080 creating build/lib/pele_platform/Examples/analysis/data/output 2022-02-14T12:48:37,082 copying pele_platform/Examples/analysis/data/output/originalControlFile.conf -> build/lib/pele_platform/Examples/analysis/data/output 2022-02-14T12:48:37,089 creating build/lib/pele_platform/Examples/analysis/data/output/0 2022-02-14T12:48:37,092 copying pele_platform/Examples/analysis/data/output/0/report_1 -> build/lib/pele_platform/Examples/analysis/data/output/0 2022-02-14T12:48:37,097 copying pele_platform/Examples/analysis/data/output/0/topologyMapping.txt -> build/lib/pele_platform/Examples/analysis/data/output/0 2022-02-14T12:48:37,102 copying pele_platform/Examples/analysis/data/output/0/trajectory_1.pdb -> build/lib/pele_platform/Examples/analysis/data/output/0 2022-02-14T12:48:37,140 creating build/lib/pele_platform/Examples/analysis/data/output/0/clustering 2022-02-14T12:48:37,142 copying pele_platform/Examples/analysis/data/output/0/clustering/object.pkl -> build/lib/pele_platform/Examples/analysis/data/output/0/clustering 2022-02-14T12:48:37,184 copying pele_platform/Examples/analysis/data/output/0/clustering/summary.txt -> build/lib/pele_platform/Examples/analysis/data/output/0/clustering 2022-02-14T12:48:37,190 creating build/lib/pele_platform/Examples/analysis/data/output/synchronization 2022-02-14T12:48:37,192 copying pele_platform/Examples/analysis/data/output/synchronization/syncFile.lock -> build/lib/pele_platform/Examples/analysis/data/output/synchronization 2022-02-14T12:48:37,198 creating build/lib/pele_platform/Examples/analysis/data/output/topologies 2022-02-14T12:48:37,200 copying pele_platform/Examples/analysis/data/output/topologies/topologies.pkl -> build/lib/pele_platform/Examples/analysis/data/output/topologies 2022-02-14T12:48:37,235 copying pele_platform/Examples/analysis/data/output/topologies/topology_0.pdb -> build/lib/pele_platform/Examples/analysis/data/output/topologies 2022-02-14T12:48:37,271 creating build/lib/pele_platform/Examples/analysis/data/xtc 2022-02-14T12:48:37,273 copying pele_platform/Examples/analysis/data/xtc/summary.csv -> build/lib/pele_platform/Examples/analysis/data/xtc 2022-02-14T12:48:37,280 creating build/lib/pele_platform/Examples/analysis/data/xtc/0 2022-02-14T12:48:37,282 copying pele_platform/Examples/analysis/data/xtc/0/report_1 -> build/lib/pele_platform/Examples/analysis/data/xtc/0 2022-02-14T12:48:37,289 copying pele_platform/Examples/analysis/data/xtc/0/report_2 -> build/lib/pele_platform/Examples/analysis/data/xtc/0 2022-02-14T12:48:37,296 copying pele_platform/Examples/analysis/data/xtc/0/trajectory_1.xtc -> build/lib/pele_platform/Examples/analysis/data/xtc/0 2022-02-14T12:48:37,301 copying pele_platform/Examples/analysis/data/xtc/0/trajectory_2.xtc -> build/lib/pele_platform/Examples/analysis/data/xtc/0 2022-02-14T12:48:37,307 creating build/lib/pele_platform/Examples/analysis/data/xtc/topologies 2022-02-14T12:48:37,309 copying pele_platform/Examples/analysis/data/xtc/topologies/topology_0.pdb -> build/lib/pele_platform/Examples/analysis/data/xtc/topologies 2022-02-14T12:48:37,324 creating build/lib/pele_platform/Examples/bias 2022-02-14T12:48:37,326 copying pele_platform/Examples/bias/complex.pdb -> build/lib/pele_platform/Examples/bias 2022-02-14T12:48:37,363 copying pele_platform/Examples/bias/input_defaults.yaml -> build/lib/pele_platform/Examples/bias 2022-02-14T12:48:37,369 creating build/lib/pele_platform/Examples/box 2022-02-14T12:48:37,372 copying pele_platform/Examples/box/input.yaml -> build/lib/pele_platform/Examples/box 2022-02-14T12:48:37,379 creating build/lib/pele_platform/Examples/checker 2022-02-14T12:48:37,381 copying pele_platform/Examples/checker/capped.pdb -> build/lib/pele_platform/Examples/checker 2022-02-14T12:48:37,515 copying pele_platform/Examples/checker/capped_no_connects.pdb -> build/lib/pele_platform/Examples/checker 2022-02-14T12:48:37,651 copying pele_platform/Examples/checker/complex.pdb -> build/lib/pele_platform/Examples/checker 2022-02-14T12:48:37,699 copying pele_platform/Examples/checker/complex2.pdb -> build/lib/pele_platform/Examples/checker 2022-02-14T12:48:37,725 copying pele_platform/Examples/checker/complex_unk.yaml -> build/lib/pele_platform/Examples/checker 2022-02-14T12:48:37,792 copying pele_platform/Examples/checker/incompatible_flags.yaml -> build/lib/pele_platform/Examples/checker 2022-02-14T12:48:37,796 copying pele_platform/Examples/checker/input.yaml -> build/lib/pele_platform/Examples/checker 2022-02-14T12:48:37,801 copying pele_platform/Examples/checker/input_atom_string.yaml -> build/lib/pele_platform/Examples/checker 2022-02-14T12:48:37,806 copying pele_platform/Examples/checker/input_env.yaml -> build/lib/pele_platform/Examples/checker 2022-02-14T12:48:37,812 copying pele_platform/Examples/checker/input_map_atom_num.yaml -> build/lib/pele_platform/Examples/checker 2022-02-14T12:48:37,819 copying pele_platform/Examples/checker/input_map_atom_str.yaml -> build/lib/pele_platform/Examples/checker 2022-02-14T12:48:37,825 copying pele_platform/Examples/checker/input_pele_exec.yaml -> build/lib/pele_platform/Examples/checker 2022-02-14T12:48:37,829 copying pele_platform/Examples/checker/input_rotamer.yaml -> build/lib/pele_platform/Examples/checker 2022-02-14T12:48:37,834 copying pele_platform/Examples/checker/input_space.yaml -> build/lib/pele_platform/Examples/checker 2022-02-14T12:48:37,839 copying pele_platform/Examples/checker/input_tab.yaml -> build/lib/pele_platform/Examples/checker 2022-02-14T12:48:37,843 copying pele_platform/Examples/checker/input_template.yaml -> build/lib/pele_platform/Examples/checker 2022-02-14T12:48:37,848 copying pele_platform/Examples/checker/input_underscore.yaml -> build/lib/pele_platform/Examples/checker 2022-02-14T12:48:37,853 copying pele_platform/Examples/checker/input_unk.yaml -> build/lib/pele_platform/Examples/checker 2022-02-14T12:48:37,857 copying pele_platform/Examples/checker/ligand2.pdb -> build/lib/pele_platform/Examples/checker 2022-02-14T12:48:37,863 copying pele_platform/Examples/checker/mapping_complex.pdb -> build/lib/pele_platform/Examples/checker 2022-02-14T12:48:37,926 copying pele_platform/Examples/checker/multiple_simulations.yaml -> build/lib/pele_platform/Examples/checker 2022-02-14T12:48:37,932 copying pele_platform/Examples/checker/negative_residues.pdb -> build/lib/pele_platform/Examples/checker 2022-02-14T12:48:37,939 creating build/lib/pele_platform/Examples/clustering 2022-02-14T12:48:37,941 copying pele_platform/Examples/clustering/summary.csv -> build/lib/pele_platform/Examples/clustering 2022-02-14T12:48:37,948 creating build/lib/pele_platform/Examples/clustering/0 2022-02-14T12:48:37,950 copying pele_platform/Examples/clustering/0/report_1 -> build/lib/pele_platform/Examples/clustering/0 2022-02-14T12:48:37,956 copying pele_platform/Examples/clustering/0/report_2 -> build/lib/pele_platform/Examples/clustering/0 2022-02-14T12:48:37,960 copying pele_platform/Examples/clustering/0/report_3 -> build/lib/pele_platform/Examples/clustering/0 2022-02-14T12:48:37,965 copying pele_platform/Examples/clustering/0/report_4 -> build/lib/pele_platform/Examples/clustering/0 2022-02-14T12:48:37,969 copying pele_platform/Examples/clustering/0/topologyMapping.txt -> build/lib/pele_platform/Examples/clustering/0 2022-02-14T12:48:37,974 copying pele_platform/Examples/clustering/0/trajectory_1.pdb -> build/lib/pele_platform/Examples/clustering/0 2022-02-14T12:48:38,040 copying pele_platform/Examples/clustering/0/trajectory_2.pdb -> build/lib/pele_platform/Examples/clustering/0 2022-02-14T12:48:38,078 copying pele_platform/Examples/clustering/0/trajectory_3.pdb -> build/lib/pele_platform/Examples/clustering/0 2022-02-14T12:48:38,148 copying pele_platform/Examples/clustering/0/trajectory_4.pdb -> build/lib/pele_platform/Examples/clustering/0 2022-02-14T12:48:38,215 creating build/lib/pele_platform/Examples/clustering/0/clustering 2022-02-14T12:48:38,217 copying pele_platform/Examples/clustering/0/clustering/object.pkl -> build/lib/pele_platform/Examples/clustering/0/clustering 2022-02-14T12:48:38,452 copying pele_platform/Examples/clustering/0/clustering/summary.txt -> build/lib/pele_platform/Examples/clustering/0/clustering 2022-02-14T12:48:38,458 creating build/lib/pele_platform/Examples/clustering_xtc 2022-02-14T12:48:38,460 copying pele_platform/Examples/clustering_xtc/water_clustering.yaml -> build/lib/pele_platform/Examples/clustering_xtc 2022-02-14T12:48:38,466 creating build/lib/pele_platform/Examples/clustering_xtc/0 2022-02-14T12:48:38,468 copying pele_platform/Examples/clustering_xtc/0/report_1 -> build/lib/pele_platform/Examples/clustering_xtc/0 2022-02-14T12:48:38,473 copying pele_platform/Examples/clustering_xtc/0/report_2 -> build/lib/pele_platform/Examples/clustering_xtc/0 2022-02-14T12:48:38,478 copying pele_platform/Examples/clustering_xtc/0/report_3 -> build/lib/pele_platform/Examples/clustering_xtc/0 2022-02-14T12:48:38,483 copying pele_platform/Examples/clustering_xtc/0/report_4 -> build/lib/pele_platform/Examples/clustering_xtc/0 2022-02-14T12:48:38,487 copying pele_platform/Examples/clustering_xtc/0/topology.pdb -> build/lib/pele_platform/Examples/clustering_xtc/0 2022-02-14T12:48:38,523 copying pele_platform/Examples/clustering_xtc/0/trajectory_1.xtc -> build/lib/pele_platform/Examples/clustering_xtc/0 2022-02-14T12:48:38,533 copying pele_platform/Examples/clustering_xtc/0/trajectory_2.xtc -> build/lib/pele_platform/Examples/clustering_xtc/0 2022-02-14T12:48:38,542 copying pele_platform/Examples/clustering_xtc/0/trajectory_3.xtc -> build/lib/pele_platform/Examples/clustering_xtc/0 2022-02-14T12:48:38,551 copying pele_platform/Examples/clustering_xtc/0/trajectory_4.xtc -> build/lib/pele_platform/Examples/clustering_xtc/0 2022-02-14T12:48:38,559 creating build/lib/pele_platform/Examples/constraints 2022-02-14T12:48:38,561 copying pele_platform/Examples/constraints/1zop.pdb -> build/lib/pele_platform/Examples/constraints 2022-02-14T12:48:38,590 copying pele_platform/Examples/constraints/4l3a_prep.pdb -> build/lib/pele_platform/Examples/constraints 2022-02-14T12:48:38,646 copying pele_platform/Examples/constraints/4qnr_prep.pdb -> build/lib/pele_platform/Examples/constraints 2022-02-14T12:48:38,779 copying pele_platform/Examples/constraints/4w4o_prep.pdb -> build/lib/pele_platform/Examples/constraints 2022-02-14T12:48:38,812 copying pele_platform/Examples/constraints/4w5i_prep.pdb -> build/lib/pele_platform/Examples/constraints 2022-02-14T12:48:38,847 copying pele_platform/Examples/constraints/4zu9_prep.pdb -> build/lib/pele_platform/Examples/constraints 2022-02-14T12:48:38,961 copying pele_platform/Examples/constraints/ca_constraints.pdb -> build/lib/pele_platform/Examples/constraints 2022-02-14T12:48:39,029 copying pele_platform/Examples/constraints/complex_smiles_error.pdb -> build/lib/pele_platform/Examples/constraints 2022-02-14T12:48:39,072 copying pele_platform/Examples/constraints/fail_input_permissive_constraints.yaml -> build/lib/pele_platform/Examples/constraints 2022-02-14T12:48:39,079 copying pele_platform/Examples/constraints/input_all_metal_constraints.yaml -> build/lib/pele_platform/Examples/constraints 2022-02-14T12:48:39,085 copying pele_platform/Examples/constraints/input_ca_noppp.yaml -> build/lib/pele_platform/Examples/constraints 2022-02-14T12:48:39,089 copying pele_platform/Examples/constraints/input_ca_ppp.yaml -> build/lib/pele_platform/Examples/constraints 2022-02-14T12:48:39,094 copying pele_platform/Examples/constraints/input_constrain_smarts.yaml -> build/lib/pele_platform/Examples/constraints 2022-02-14T12:48:39,098 copying pele_platform/Examples/constraints/input_constrain_smiles.yaml -> build/lib/pele_platform/Examples/constraints 2022-02-14T12:48:39,103 copying pele_platform/Examples/constraints/input_external_constraints.yaml -> build/lib/pele_platform/Examples/constraints 2022-02-14T12:48:39,107 copying pele_platform/Examples/constraints/input_ignore.yaml -> build/lib/pele_platform/Examples/constraints 2022-02-14T12:48:39,112 copying pele_platform/Examples/constraints/input_k.yaml -> build/lib/pele_platform/Examples/constraints 2022-02-14T12:48:39,116 copying pele_platform/Examples/constraints/input_metals.yaml -> build/lib/pele_platform/Examples/constraints 2022-02-14T12:48:39,121 copying pele_platform/Examples/constraints/input_no_metal_constraints.yaml -> build/lib/pele_platform/Examples/constraints 2022-02-14T12:48:39,125 copying pele_platform/Examples/constraints/input_permissive_exception.yaml -> build/lib/pele_platform/Examples/constraints 2022-02-14T12:48:39,130 copying pele_platform/Examples/constraints/input_smiles_error.yaml -> build/lib/pele_platform/Examples/constraints 2022-02-14T12:48:39,134 copying pele_platform/Examples/constraints/input_square_planar.yaml -> build/lib/pele_platform/Examples/constraints 2022-02-14T12:48:39,139 copying pele_platform/Examples/constraints/input_square_planar_polarisation.yaml -> build/lib/pele_platform/Examples/constraints 2022-02-14T12:48:39,143 copying pele_platform/Examples/constraints/input_tetrahedral.yaml -> build/lib/pele_platform/Examples/constraints 2022-02-14T12:48:39,148 copying pele_platform/Examples/constraints/no_connects.pdb -> build/lib/pele_platform/Examples/constraints 2022-02-14T12:48:39,152 copying pele_platform/Examples/constraints/pass_input_permissive_constraints.yaml -> build/lib/pele_platform/Examples/constraints 2022-02-14T12:48:39,157 creating build/lib/pele_platform/Examples/covalent_docking 2022-02-14T12:48:39,159 copying pele_platform/Examples/covalent_docking/5XXD_prepared.pdb -> build/lib/pele_platform/Examples/covalent_docking 2022-02-14T12:48:39,217 copying pele_platform/Examples/covalent_docking/6M06_prepared.pdb -> build/lib/pele_platform/Examples/covalent_docking 2022-02-14T12:48:39,271 copying pele_platform/Examples/covalent_docking/6P0M_prepared.pdb -> build/lib/pele_platform/Examples/covalent_docking 2022-02-14T12:48:39,308 copying pele_platform/Examples/covalent_docking/input1.yaml -> build/lib/pele_platform/Examples/covalent_docking 2022-02-14T12:48:39,314 copying pele_platform/Examples/covalent_docking/input2.yaml -> build/lib/pele_platform/Examples/covalent_docking 2022-02-14T12:48:39,321 copying pele_platform/Examples/covalent_docking/input3.yaml -> build/lib/pele_platform/Examples/covalent_docking 2022-02-14T12:48:39,327 copying pele_platform/Examples/covalent_docking/input_defaults.yaml -> build/lib/pele_platform/Examples/covalent_docking 2022-02-14T12:48:39,332 copying pele_platform/Examples/covalent_docking/input_defaults_refinement.yaml -> build/lib/pele_platform/Examples/covalent_docking 2022-02-14T12:48:39,336 creating build/lib/pele_platform/Examples/enzyme_engineering 2022-02-14T12:48:39,338 copying pele_platform/Examples/enzyme_engineering/restart_saturated_mutagenesis.yaml -> build/lib/pele_platform/Examples/enzyme_engineering 2022-02-14T12:48:39,343 copying pele_platform/Examples/enzyme_engineering/saturated_mutagenesis.yaml -> build/lib/pele_platform/Examples/enzyme_engineering 2022-02-14T12:48:39,347 copying pele_platform/Examples/enzyme_engineering/wrong_cpus.yaml -> build/lib/pele_platform/Examples/enzyme_engineering 2022-02-14T12:48:39,353 creating build/lib/pele_platform/Examples/enzyme_engineering/directory_to_restart 2022-02-14T12:48:39,356 copying pele_platform/Examples/enzyme_engineering/directory_to_restart/completed_mutations.log -> build/lib/pele_platform/Examples/enzyme_engineering/directory_to_restart 2022-02-14T12:48:39,362 creating build/lib/pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_1 2022-02-14T12:48:39,365 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 2022-02-14T12:48:39,371 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 2022-02-14T12:48:39,376 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 2022-02-14T12:48:39,382 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 2022-02-14T12:48:39,387 creating build/lib/pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_1/DataLocal 2022-02-14T12:48:39,387 creating build/lib/pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_1/DataLocal/LigandRotamerLibs 2022-02-14T12:48:39,391 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 2022-02-14T12:48:39,398 creating build/lib/pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_1/DataLocal/Templates 2022-02-14T12:48:39,399 creating build/lib/pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_1/DataLocal/Templates/OPLS2005 2022-02-14T12:48:39,401 creating build/lib/pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_1/DataLocal/Templates/OPLS2005/HeteroAtoms 2022-02-14T12:48:39,404 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 2022-02-14T12:48:39,411 creating build/lib/pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_1/input 2022-02-14T12:48:39,413 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 2022-02-14T12:48:39,474 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 2022-02-14T12:48:39,538 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 2022-02-14T12:48:39,602 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 2022-02-14T12:48:39,666 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 2022-02-14T12:48:39,672 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 2022-02-14T12:48:39,733 creating build/lib/pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_1/output 2022-02-14T12:48:39,734 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 2022-02-14T12:48:39,740 creating build/lib/pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_1/output/0 2022-02-14T12:48:39,742 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 2022-02-14T12:48:39,747 creating build/lib/pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_1/output/0/clustering 2022-02-14T12:48:39,748 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 2022-02-14T12:48:39,754 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 2022-02-14T12:48:39,758 creating build/lib/pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_1/output/T454A 2022-02-14T12:48:39,760 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 2022-02-14T12:48:39,765 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 2022-02-14T12:48:39,770 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 2022-02-14T12:48:39,897 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 2022-02-14T12:48:40,014 creating build/lib/pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_1/output/T454D 2022-02-14T12:48:40,018 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 2022-02-14T12:48:40,026 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 2022-02-14T12:48:40,035 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 2022-02-14T12:48:40,155 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 2022-02-14T12:48:40,274 creating build/lib/pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_1/output/synchronization 2022-02-14T12:48:40,276 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 2022-02-14T12:48:40,281 creating build/lib/pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_1/output/topologies 2022-02-14T12:48:40,283 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 2022-02-14T12:48:40,387 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 2022-02-14T12:48:40,451 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 2022-02-14T12:48:40,514 creating build/lib/pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_1/tmp_output 2022-02-14T12:48:40,517 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 2022-02-14T12:48:40,525 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 2022-02-14T12:48:40,584 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 2022-02-14T12:48:40,644 creating build/lib/pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_2 2022-02-14T12:48:40,646 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 2022-02-14T12:48:40,651 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 2022-02-14T12:48:40,656 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 2022-02-14T12:48:40,661 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 2022-02-14T12:48:40,666 creating build/lib/pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_2/input 2022-02-14T12:48:40,667 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 2022-02-14T12:48:40,727 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 2022-02-14T12:48:40,786 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 2022-02-14T12:48:40,791 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 2022-02-14T12:48:40,850 creating build/lib/pele_platform/Examples/enzyme_engineering/pdb_files 2022-02-14T12:48:40,852 copying pele_platform/Examples/enzyme_engineering/pdb_files/T454A.pdb -> build/lib/pele_platform/Examples/enzyme_engineering/pdb_files 2022-02-14T12:48:40,911 copying pele_platform/Examples/enzyme_engineering/pdb_files/T454D.pdb -> build/lib/pele_platform/Examples/enzyme_engineering/pdb_files 2022-02-14T12:48:40,972 copying pele_platform/Examples/enzyme_engineering/pdb_files/T454E.pdb -> build/lib/pele_platform/Examples/enzyme_engineering/pdb_files 2022-02-14T12:48:41,035 creating build/lib/pele_platform/Examples/exit 2022-02-14T12:48:41,038 copying pele_platform/Examples/exit/input.yaml -> build/lib/pele_platform/Examples/exit 2022-02-14T12:48:41,043 copying pele_platform/Examples/exit/input_defaults.yaml -> build/lib/pele_platform/Examples/exit 2022-02-14T12:48:41,051 creating build/lib/pele_platform/Examples/exit_soft 2022-02-14T12:48:41,054 copying pele_platform/Examples/exit_soft/input.yaml -> build/lib/pele_platform/Examples/exit_soft 2022-02-14T12:48:41,063 copying pele_platform/Examples/exit_soft/input_defaults.yaml -> build/lib/pele_platform/Examples/exit_soft 2022-02-14T12:48:41,069 creating build/lib/pele_platform/Examples/flags 2022-02-14T12:48:41,072 copying pele_platform/Examples/flags/input.yaml -> build/lib/pele_platform/Examples/flags 2022-02-14T12:48:41,078 creating build/lib/pele_platform/Examples/frag 2022-02-14T12:48:41,081 copying pele_platform/Examples/frag/1dyi_no_waters.pdb -> build/lib/pele_platform/Examples/frag 2022-02-14T12:48:41,106 copying pele_platform/Examples/frag/1dyi_waters.pdb -> build/lib/pele_platform/Examples/frag 2022-02-14T12:48:41,134 copying pele_platform/Examples/frag/1w7h_preparation_structure_2w.pdb -> build/lib/pele_platform/Examples/frag 2022-02-14T12:48:41,184 copying pele_platform/Examples/frag/1w7h_preparation_structure_2w_processed.pdb -> build/lib/pele_platform/Examples/frag 2022-02-14T12:48:41,235 copying pele_platform/Examples/frag/amino.pdb -> build/lib/pele_platform/Examples/frag 2022-02-14T12:48:41,240 copying pele_platform/Examples/frag/analysis.conf -> build/lib/pele_platform/Examples/frag 2022-02-14T12:48:41,244 copying pele_platform/Examples/frag/core.pdb -> build/lib/pele_platform/Examples/frag 2022-02-14T12:48:41,249 copying pele_platform/Examples/frag/flags.conf -> build/lib/pele_platform/Examples/frag 2022-02-14T12:48:41,256 copying pele_platform/Examples/frag/input_ai.yaml -> build/lib/pele_platform/Examples/frag 2022-02-14T12:48:41,262 copying pele_platform/Examples/frag/input_core.yaml -> build/lib/pele_platform/Examples/frag 2022-02-14T12:48:41,268 copying pele_platform/Examples/frag/input_core_bond.yaml -> build/lib/pele_platform/Examples/frag 2022-02-14T12:48:41,273 copying pele_platform/Examples/frag/input_core_sdf.yaml -> build/lib/pele_platform/Examples/frag 2022-02-14T12:48:41,277 copying pele_platform/Examples/frag/input_flags.yaml -> build/lib/pele_platform/Examples/frag 2022-02-14T12:48:41,282 copying pele_platform/Examples/frag/input_frag_waters.yaml -> build/lib/pele_platform/Examples/frag 2022-02-14T12:48:41,286 copying pele_platform/Examples/frag/input_fragment_atom.yaml -> build/lib/pele_platform/Examples/frag 2022-02-14T12:48:41,292 copying pele_platform/Examples/frag/input_lib_pdb.yaml -> build/lib/pele_platform/Examples/frag 2022-02-14T12:48:41,298 copying pele_platform/Examples/frag/input_lib_sdf.yaml -> build/lib/pele_platform/Examples/frag 2022-02-14T12:48:41,305 copying pele_platform/Examples/frag/input_point_analysis.yaml -> build/lib/pele_platform/Examples/frag 2022-02-14T12:48:41,310 copying pele_platform/Examples/frag/input_sim.yaml -> build/lib/pele_platform/Examples/frag 2022-02-14T12:48:41,315 copying pele_platform/Examples/frag/input_sim_xtc.yaml -> build/lib/pele_platform/Examples/frag 2022-02-14T12:48:41,319 copying pele_platform/Examples/frag/input_symmetry.yaml -> build/lib/pele_platform/Examples/frag 2022-02-14T12:48:41,324 copying pele_platform/Examples/frag/ligands.sdf -> build/lib/pele_platform/Examples/frag 2022-02-14T12:48:41,329 copying pele_platform/Examples/frag/ligands_water.sdf -> build/lib/pele_platform/Examples/frag 2022-02-14T12:48:41,336 copying pele_platform/Examples/frag/sequential.conf -> build/lib/pele_platform/Examples/frag 2022-02-14T12:48:41,342 creating build/lib/pele_platform/Examples/frag/analysis_data 2022-02-14T12:48:41,344 creating build/lib/pele_platform/Examples/frag/analysis_data/1w7h_preparation_structure_2w_processed_frag_mol1C3-H2C1-H1 2022-02-14T12:48:41,345 creating build/lib/pele_platform/Examples/frag/analysis_data/1w7h_preparation_structure_2w_processed_frag_mol1C3-H2C1-H1/sampling_result 2022-02-14T12:48:41,349 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 2022-02-14T12:48:41,355 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 2022-02-14T12:48:41,362 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 2022-02-14T12:48:41,456 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 2022-02-14T12:48:41,548 creating build/lib/pele_platform/Examples/frag/analysis_data/1w7h_preparation_structure_2w_processed_frag_mol1C3-H2C1-H1/top_result 2022-02-14T12:48:41,552 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 2022-02-14T12:48:41,604 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 2022-02-14T12:48:41,653 creating build/lib/pele_platform/Examples/frag/checker 2022-02-14T12:48:41,657 copying pele_platform/Examples/frag/checker/4RFM_proc.pdb -> build/lib/pele_platform/Examples/frag/checker 2022-02-14T12:48:41,666 copying pele_platform/Examples/frag/checker/4RFM_series.sdf -> build/lib/pele_platform/Examples/frag/checker 2022-02-14T12:48:41,674 copying pele_platform/Examples/frag/checker/receptor.sdf -> build/lib/pele_platform/Examples/frag/checker 2022-02-14T12:48:41,706 creating build/lib/pele_platform/Examples/frag/pdb_test_lib 2022-02-14T12:48:41,710 copying pele_platform/Examples/frag/pdb_test_lib/mol1.pdb -> build/lib/pele_platform/Examples/frag/pdb_test_lib 2022-02-14T12:48:41,718 copying pele_platform/Examples/frag/pdb_test_lib/mol2.pdb -> build/lib/pele_platform/Examples/frag/pdb_test_lib 2022-02-14T12:48:41,726 creating build/lib/pele_platform/Examples/frag/sdf_joiner 2022-02-14T12:48:41,730 copying pele_platform/Examples/frag/sdf_joiner/13_serie.sdf -> build/lib/pele_platform/Examples/frag/sdf_joiner 2022-02-14T12:48:41,744 copying pele_platform/Examples/frag/sdf_joiner/4RFM_core_sc.pdb -> build/lib/pele_platform/Examples/frag/sdf_joiner 2022-02-14T12:48:41,792 copying pele_platform/Examples/frag/sdf_joiner/4RFM_proc.pdb -> build/lib/pele_platform/Examples/frag/sdf_joiner 2022-02-14T12:48:41,840 copying pele_platform/Examples/frag/sdf_joiner/4RFM_series.sdf -> build/lib/pele_platform/Examples/frag/sdf_joiner 2022-02-14T12:48:41,849 copying pele_platform/Examples/frag/sdf_joiner/core2.pdb -> build/lib/pele_platform/Examples/frag/sdf_joiner 2022-02-14T12:48:41,889 copying pele_platform/Examples/frag/sdf_joiner/core3.pdb -> build/lib/pele_platform/Examples/frag/sdf_joiner 2022-02-14T12:48:41,907 copying pele_platform/Examples/frag/sdf_joiner/frag.sdf -> build/lib/pele_platform/Examples/frag/sdf_joiner 2022-02-14T12:48:41,914 copying pele_platform/Examples/frag/sdf_joiner/frag.yml -> build/lib/pele_platform/Examples/frag/sdf_joiner 2022-02-14T12:48:41,918 copying pele_platform/Examples/frag/sdf_joiner/frag2.sdf -> build/lib/pele_platform/Examples/frag/sdf_joiner 2022-02-14T12:48:41,930 copying pele_platform/Examples/frag/sdf_joiner/frag2.yml -> build/lib/pele_platform/Examples/frag/sdf_joiner 2022-02-14T12:48:41,936 copying pele_platform/Examples/frag/sdf_joiner/frag3.sdf -> build/lib/pele_platform/Examples/frag/sdf_joiner 2022-02-14T12:48:41,947 copying pele_platform/Examples/frag/sdf_joiner/frag3.yml -> build/lib/pele_platform/Examples/frag/sdf_joiner 2022-02-14T12:48:41,951 copying pele_platform/Examples/frag/sdf_joiner/frag31.sdf -> build/lib/pele_platform/Examples/frag/sdf_joiner 2022-02-14T12:48:41,960 copying pele_platform/Examples/frag/sdf_joiner/frag4.yml -> build/lib/pele_platform/Examples/frag/sdf_joiner 2022-02-14T12:48:41,967 copying pele_platform/Examples/frag/sdf_joiner/frag5.yml -> build/lib/pele_platform/Examples/frag/sdf_joiner 2022-02-14T12:48:41,973 copying pele_platform/Examples/frag/sdf_joiner/glide-dockSARS_core.pdb -> build/lib/pele_platform/Examples/frag/sdf_joiner 2022-02-14T12:48:42,052 creating build/lib/pele_platform/Examples/frag/sdf_test_lib 2022-02-14T12:48:42,055 copying pele_platform/Examples/frag/sdf_test_lib/test_library.sdf -> build/lib/pele_platform/Examples/frag/sdf_test_lib 2022-02-14T12:48:42,062 creating build/lib/pele_platform/Examples/global 2022-02-14T12:48:42,065 copying pele_platform/Examples/global/input.yaml -> build/lib/pele_platform/Examples/global 2022-02-14T12:48:42,072 copying pele_platform/Examples/global/input_defaults.yaml -> build/lib/pele_platform/Examples/global 2022-02-14T12:48:42,078 copying pele_platform/Examples/global/input_inputs.yaml -> build/lib/pele_platform/Examples/global 2022-02-14T12:48:42,084 copying pele_platform/Examples/global/input_inputs_asterisc.yaml -> build/lib/pele_platform/Examples/global 2022-02-14T12:48:42,088 creating build/lib/pele_platform/Examples/gpcr 2022-02-14T12:48:42,090 copying pele_platform/Examples/gpcr/complex.pdb -> build/lib/pele_platform/Examples/gpcr 2022-02-14T12:48:42,133 copying pele_platform/Examples/gpcr/complex_processed.pdb -> build/lib/pele_platform/Examples/gpcr 2022-02-14T12:48:42,187 copying pele_platform/Examples/gpcr/input.yaml -> build/lib/pele_platform/Examples/gpcr 2022-02-14T12:48:42,202 copying pele_platform/Examples/gpcr/input_atom_error.yaml -> build/lib/pele_platform/Examples/gpcr 2022-02-14T12:48:42,208 copying pele_platform/Examples/gpcr/input_defaults.yaml -> build/lib/pele_platform/Examples/gpcr 2022-02-14T12:48:42,215 copying pele_platform/Examples/gpcr/input_defaults2.yaml -> build/lib/pele_platform/Examples/gpcr 2022-02-14T12:48:42,221 creating build/lib/pele_platform/Examples/induced_fit 2022-02-14T12:48:42,224 copying pele_platform/Examples/induced_fit/input_auto_clustering.yaml -> build/lib/pele_platform/Examples/induced_fit 2022-02-14T12:48:42,229 copying pele_platform/Examples/induced_fit/input_exhaustive.yaml -> build/lib/pele_platform/Examples/induced_fit 2022-02-14T12:48:42,234 copying pele_platform/Examples/induced_fit/input_exhaustive_defaults.yaml -> build/lib/pele_platform/Examples/induced_fit 2022-02-14T12:48:42,239 copying pele_platform/Examples/induced_fit/input_fast.yaml -> build/lib/pele_platform/Examples/induced_fit 2022-02-14T12:48:42,244 copying pele_platform/Examples/induced_fit/input_fast_defaults.yaml -> build/lib/pele_platform/Examples/induced_fit 2022-02-14T12:48:42,251 copying pele_platform/Examples/induced_fit/input_mae.yaml -> build/lib/pele_platform/Examples/induced_fit 2022-02-14T12:48:42,257 creating build/lib/pele_platform/Examples/inputs 2022-02-14T12:48:42,259 copying pele_platform/Examples/inputs/input.yaml -> build/lib/pele_platform/Examples/inputs 2022-02-14T12:48:42,266 copying pele_platform/Examples/inputs/mn4.sl -> build/lib/pele_platform/Examples/inputs 2022-02-14T12:48:42,271 copying pele_platform/Examples/inputs/nord3.sge -> build/lib/pele_platform/Examples/inputs 2022-02-14T12:48:42,275 creating build/lib/pele_platform/Examples/interaction_restrictions 2022-02-14T12:48:42,277 copying pele_platform/Examples/interaction_restrictions/complex.pdb -> build/lib/pele_platform/Examples/interaction_restrictions 2022-02-14T12:48:42,342 copying pele_platform/Examples/interaction_restrictions/input.yaml -> build/lib/pele_platform/Examples/interaction_restrictions 2022-02-14T12:48:42,349 copying pele_platform/Examples/interaction_restrictions/input_error.yaml -> build/lib/pele_platform/Examples/interaction_restrictions 2022-02-14T12:48:42,355 copying pele_platform/Examples/interaction_restrictions/input_error_2.yaml -> build/lib/pele_platform/Examples/interaction_restrictions 2022-02-14T12:48:42,361 creating build/lib/pele_platform/Examples/interaction_restrictions/out 2022-02-14T12:48:42,364 copying pele_platform/Examples/interaction_restrictions/out/expected_conditions.txt -> build/lib/pele_platform/Examples/interaction_restrictions/out 2022-02-14T12:48:42,370 copying pele_platform/Examples/interaction_restrictions/out/expected_metrics.txt -> build/lib/pele_platform/Examples/interaction_restrictions/out 2022-02-14T12:48:42,374 creating build/lib/pele_platform/Examples/ligand_conformations 2022-02-14T12:48:42,376 copying pele_platform/Examples/ligand_conformations/1.pdb -> build/lib/pele_platform/Examples/ligand_conformations 2022-02-14T12:48:42,381 copying pele_platform/Examples/ligand_conformations/2.pdb -> build/lib/pele_platform/Examples/ligand_conformations 2022-02-14T12:48:42,387 copying pele_platform/Examples/ligand_conformations/3.pdb -> build/lib/pele_platform/Examples/ligand_conformations 2022-02-14T12:48:42,405 copying pele_platform/Examples/ligand_conformations/input.yaml -> build/lib/pele_platform/Examples/ligand_conformations 2022-02-14T12:48:42,411 creating build/lib/pele_platform/Examples/minimum_steps 2022-02-14T12:48:42,413 copying pele_platform/Examples/minimum_steps/complex.pdb -> build/lib/pele_platform/Examples/minimum_steps 2022-02-14T12:48:43,133 copying pele_platform/Examples/minimum_steps/input.yaml -> build/lib/pele_platform/Examples/minimum_steps 2022-02-14T12:48:43,139 creating build/lib/pele_platform/Examples/out_in 2022-02-14T12:48:43,142 copying pele_platform/Examples/out_in/1_3ZON_complex.pdb -> build/lib/pele_platform/Examples/out_in 2022-02-14T12:48:44,197 copying pele_platform/Examples/out_in/input.yaml -> build/lib/pele_platform/Examples/out_in 2022-02-14T12:48:44,205 copying pele_platform/Examples/out_in/input_auto_clustering.yaml -> build/lib/pele_platform/Examples/out_in 2022-02-14T12:48:44,213 copying pele_platform/Examples/out_in/input_box_center.yaml -> build/lib/pele_platform/Examples/out_in 2022-02-14T12:48:44,221 copying pele_platform/Examples/out_in/input_default.yaml -> build/lib/pele_platform/Examples/out_in 2022-02-14T12:48:44,227 copying pele_platform/Examples/out_in/input_flag_error.yaml -> build/lib/pele_platform/Examples/out_in 2022-02-14T12:48:44,233 copying pele_platform/Examples/out_in/input_metrics.yaml -> build/lib/pele_platform/Examples/out_in 2022-02-14T12:48:44,239 creating build/lib/pele_platform/Examples/pca 2022-02-14T12:48:44,242 copying pele_platform/Examples/pca/1.pdb -> build/lib/pele_platform/Examples/pca 2022-02-14T12:48:44,284 copying pele_platform/Examples/pca/2.pdb -> build/lib/pele_platform/Examples/pca 2022-02-14T12:48:44,326 copying pele_platform/Examples/pca/3.pdb -> build/lib/pele_platform/Examples/pca 2022-02-14T12:48:44,369 copying pele_platform/Examples/pca/input.yaml -> build/lib/pele_platform/Examples/pca 2022-02-14T12:48:44,375 copying pele_platform/Examples/pca/input_str.yaml -> build/lib/pele_platform/Examples/pca 2022-02-14T12:48:44,380 creating build/lib/pele_platform/Examples/preparation 2022-02-14T12:48:44,383 copying pele_platform/Examples/preparation/6qmk_correct.pdb -> build/lib/pele_platform/Examples/preparation 2022-02-14T12:48:44,430 copying pele_platform/Examples/preparation/6qmk_repeated.pdb -> build/lib/pele_platform/Examples/preparation 2022-02-14T12:48:44,484 copying pele_platform/Examples/preparation/complex.pdb -> build/lib/pele_platform/Examples/preparation 2022-02-14T12:48:44,522 copying pele_platform/Examples/preparation/complex_2.pdb -> build/lib/pele_platform/Examples/preparation 2022-02-14T12:48:44,582 copying pele_platform/Examples/preparation/input.yaml -> build/lib/pele_platform/Examples/preparation 2022-02-14T12:48:44,589 copying pele_platform/Examples/preparation/input_nonstandard.yaml -> build/lib/pele_platform/Examples/preparation 2022-02-14T12:48:44,595 copying pele_platform/Examples/preparation/input_space.yaml -> build/lib/pele_platform/Examples/preparation 2022-02-14T12:48:44,602 copying pele_platform/Examples/preparation/parametrization_flags.yaml -> build/lib/pele_platform/Examples/preparation 2022-02-14T12:48:44,608 creating build/lib/pele_platform/Examples/production 2022-02-14T12:48:44,611 copying pele_platform/Examples/production/input.sl -> build/lib/pele_platform/Examples/production 2022-02-14T12:48:44,618 copying pele_platform/Examples/production/input_mae.yaml -> build/lib/pele_platform/Examples/production 2022-02-14T12:48:44,624 creating build/lib/pele_platform/Examples/randomize 2022-02-14T12:48:44,627 copying pele_platform/Examples/randomize/ligand1.pdb -> build/lib/pele_platform/Examples/randomize 2022-02-14T12:48:44,633 copying pele_platform/Examples/randomize/ligand2.pdb -> build/lib/pele_platform/Examples/randomize 2022-02-14T12:48:44,638 copying pele_platform/Examples/randomize/ligand3.pdb -> build/lib/pele_platform/Examples/randomize 2022-02-14T12:48:44,644 copying pele_platform/Examples/randomize/receptor.pdb -> build/lib/pele_platform/Examples/randomize 2022-02-14T12:48:44,695 copying pele_platform/Examples/randomize/ref_ligand.pdb -> build/lib/pele_platform/Examples/randomize 2022-02-14T12:48:44,700 creating build/lib/pele_platform/Examples/rescoring 2022-02-14T12:48:44,702 copying pele_platform/Examples/rescoring/input.yaml -> build/lib/pele_platform/Examples/rescoring 2022-02-14T12:48:44,707 copying pele_platform/Examples/rescoring/input_defaults.yaml -> build/lib/pele_platform/Examples/rescoring 2022-02-14T12:48:44,713 creating build/lib/pele_platform/Examples/restart 2022-02-14T12:48:44,715 copying pele_platform/Examples/restart/restart.yaml -> build/lib/pele_platform/Examples/restart 2022-02-14T12:48:44,722 creating build/lib/pele_platform/Examples/singularity 2022-02-14T12:48:44,725 copying pele_platform/Examples/singularity/input_adaptive.yaml -> build/lib/pele_platform/Examples/singularity 2022-02-14T12:48:44,732 copying pele_platform/Examples/singularity/input_adaptive_mpi_params.yaml -> build/lib/pele_platform/Examples/singularity 2022-02-14T12:48:44,739 copying pele_platform/Examples/singularity/input_frag.yaml -> build/lib/pele_platform/Examples/singularity 2022-02-14T12:48:44,745 creating build/lib/pele_platform/Examples/site_finder 2022-02-14T12:48:44,748 copying pele_platform/Examples/site_finder/complex.pdb -> build/lib/pele_platform/Examples/site_finder 2022-02-14T12:48:44,794 copying pele_platform/Examples/site_finder/global.yaml -> build/lib/pele_platform/Examples/site_finder 2022-02-14T12:48:44,799 copying pele_platform/Examples/site_finder/input_custom_box.yaml -> build/lib/pele_platform/Examples/site_finder 2022-02-14T12:48:44,804 copying pele_platform/Examples/site_finder/input_folder.yaml -> build/lib/pele_platform/Examples/site_finder 2022-02-14T12:48:44,809 copying pele_platform/Examples/site_finder/input_global.yaml -> build/lib/pele_platform/Examples/site_finder 2022-02-14T12:48:44,815 copying pele_platform/Examples/site_finder/input_global_xtc.yaml -> build/lib/pele_platform/Examples/site_finder 2022-02-14T12:48:44,822 copying pele_platform/Examples/site_finder/input_restart.yaml -> build/lib/pele_platform/Examples/site_finder 2022-02-14T12:48:44,829 copying pele_platform/Examples/site_finder/input_skipref.yaml -> build/lib/pele_platform/Examples/site_finder 2022-02-14T12:48:44,836 copying pele_platform/Examples/site_finder/local.yaml -> build/lib/pele_platform/Examples/site_finder 2022-02-14T12:48:44,842 creating build/lib/pele_platform/Examples/tutorials 2022-02-14T12:48:44,844 creating build/lib/pele_platform/Examples/tutorials/gpcr 2022-02-14T12:48:44,847 copying pele_platform/Examples/tutorials/gpcr/complex.pdb -> build/lib/pele_platform/Examples/tutorials/gpcr 2022-02-14T12:48:44,892 copying pele_platform/Examples/tutorials/gpcr/input.yaml -> build/lib/pele_platform/Examples/tutorials/gpcr 2022-02-14T12:48:44,899 creating build/lib/pele_platform/Examples/tutorials/induced_fit 2022-02-14T12:48:44,902 copying pele_platform/Examples/tutorials/induced_fit/docking.pdb -> build/lib/pele_platform/Examples/tutorials/induced_fit 2022-02-14T12:48:44,969 copying pele_platform/Examples/tutorials/induced_fit/input.yaml -> build/lib/pele_platform/Examples/tutorials/induced_fit 2022-02-14T12:48:44,973 creating build/lib/pele_platform/Examples/tutorials/ppi 2022-02-14T12:48:44,976 copying pele_platform/Examples/tutorials/ppi/4yy6_ligand.pdb -> build/lib/pele_platform/Examples/tutorials/ppi 2022-02-14T12:48:44,984 copying pele_platform/Examples/tutorials/ppi/4yy6_prep.pdb -> build/lib/pele_platform/Examples/tutorials/ppi 2022-02-14T12:48:45,011 copying pele_platform/Examples/tutorials/ppi/input.yaml -> build/lib/pele_platform/Examples/tutorials/ppi 2022-02-14T12:48:45,017 creating build/lib/pele_platform/Examples/water 2022-02-14T12:48:45,020 copying pele_platform/Examples/water/complex_induced.pdb -> build/lib/pele_platform/Examples/water 2022-02-14T12:48:45,042 copying pele_platform/Examples/water/complex_ref_LESSH2O.pdb -> build/lib/pele_platform/Examples/water 2022-02-14T12:48:45,091 copying pele_platform/Examples/water/input_all.yaml -> build/lib/pele_platform/Examples/water 2022-02-14T12:48:45,097 copying pele_platform/Examples/water/input_bs.yaml -> build/lib/pele_platform/Examples/water 2022-02-14T12:48:45,104 copying pele_platform/Examples/water/input_bs_defaults.yaml -> build/lib/pele_platform/Examples/water 2022-02-14T12:48:45,110 copying pele_platform/Examples/water/input_induced.yaml -> build/lib/pele_platform/Examples/water 2022-02-14T12:48:45,117 copying pele_platform/Examples/water/input_lig.yaml -> build/lib/pele_platform/Examples/water 2022-02-14T12:48:45,122 copying pele_platform/Examples/water/input_lig_defaults.yaml -> build/lib/pele_platform/Examples/water 2022-02-14T12:48:45,127 copying pele_platform/Examples/water/input_nwaters.yaml -> build/lib/pele_platform/Examples/water 2022-02-14T12:48:45,131 copying pele_platform/Examples/water/input_previous_water.yaml -> build/lib/pele_platform/Examples/water 2022-02-14T12:48:45,136 copying pele_platform/Examples/water/water2_pele.conf -> build/lib/pele_platform/Examples/water 2022-02-14T12:48:45,143 copying pele_platform/Examples/water/water_pele.conf -> build/lib/pele_platform/Examples/water 2022-02-14T12:48:45,151 copying pele_platform/Examples/water/water_processed.pdb -> build/lib/pele_platform/Examples/water 2022-02-14T12:48:45,202 creating build/lib/pele_platform/Templates 2022-02-14T12:48:45,205 copying pele_platform/Templates/pele_template.conf -> build/lib/pele_platform/Templates 2022-02-14T12:48:45,212 copying pele_platform/Templates/solventParamsHCTOBC.txt -> build/lib/pele_platform/Templates 2022-02-14T12:48:45,226 copying pele_platform/Templates/template_adaptive.conf -> build/lib/pele_platform/Templates 2022-02-14T12:48:45,274 UPDATING build/lib/pele_platform/_version.py 2022-02-14T12:48:45,276 set build/lib/pele_platform/_version.py to '1.6.3' 2022-02-14T12:48:45,283 installing to build/bdist.linux-armv7l/wheel 2022-02-14T12:48:45,284 running install 2022-02-14T12:48:45,286 running install_lib 2022-02-14T12:48:45,294 creating build/bdist.linux-armv7l 2022-02-14T12:48:45,295 creating build/bdist.linux-armv7l/wheel 2022-02-14T12:48:45,298 creating build/bdist.linux-armv7l/wheel/pele_platform 2022-02-14T12:48:45,301 creating build/bdist.linux-armv7l/wheel/pele_platform/analysis 2022-02-14T12:48:45,304 copying build/lib/pele_platform/analysis/pdf_report.py -> build/bdist.linux-armv7l/wheel/pele_platform/analysis 2022-02-14T12:48:45,308 copying build/lib/pele_platform/analysis/data.py -> build/bdist.linux-armv7l/wheel/pele_platform/analysis 2022-02-14T12:48:45,316 copying build/lib/pele_platform/analysis/interactive_plot.py -> build/bdist.linux-armv7l/wheel/pele_platform/analysis 2022-02-14T12:48:45,323 copying build/lib/pele_platform/analysis/__init__.py -> build/bdist.linux-armv7l/wheel/pele_platform/analysis 2022-02-14T12:48:45,329 copying build/lib/pele_platform/analysis/plot.py -> build/bdist.linux-armv7l/wheel/pele_platform/analysis 2022-02-14T12:48:45,336 copying build/lib/pele_platform/analysis/analysis.py -> build/bdist.linux-armv7l/wheel/pele_platform/analysis 2022-02-14T12:48:45,350 copying build/lib/pele_platform/analysis/clustering.py -> build/bdist.linux-armv7l/wheel/pele_platform/analysis 2022-02-14T12:48:45,359 creating build/bdist.linux-armv7l/wheel/pele_platform/site_finder 2022-02-14T12:48:45,361 copying build/lib/pele_platform/site_finder/main.py -> build/bdist.linux-armv7l/wheel/pele_platform/site_finder 2022-02-14T12:48:45,368 copying build/lib/pele_platform/site_finder/__init__.py -> build/bdist.linux-armv7l/wheel/pele_platform/site_finder 2022-02-14T12:48:45,375 creating build/bdist.linux-armv7l/wheel/pele_platform/Examples 2022-02-14T12:48:45,379 creating build/bdist.linux-armv7l/wheel/pele_platform/Examples/analysis 2022-02-14T12:48:45,382 copying build/lib/pele_platform/Examples/analysis/input.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/analysis 2022-02-14T12:48:45,388 copying build/lib/pele_platform/Examples/analysis/input_flags.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/analysis 2022-02-14T12:48:45,393 copying build/lib/pele_platform/Examples/analysis/input_flags0.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/analysis 2022-02-14T12:48:45,400 creating build/bdist.linux-armv7l/wheel/pele_platform/Examples/analysis/data 2022-02-14T12:48:45,403 copying build/lib/pele_platform/Examples/analysis/data/MG.rot.assign -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/analysis/data 2022-02-14T12:48:45,408 copying build/lib/pele_platform/Examples/analysis/data/input_mae.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/analysis/data 2022-02-14T12:48:45,413 copying build/lib/pele_platform/Examples/analysis/data/input.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/analysis/data 2022-02-14T12:48:45,420 creating build/bdist.linux-armv7l/wheel/pele_platform/Examples/analysis/data/inputs 2022-02-14T12:48:45,422 copying build/lib/pele_platform/Examples/analysis/data/inputs/input1.pdb -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/analysis/data/inputs 2022-02-14T12:48:45,460 copying build/lib/pele_platform/Examples/analysis/data/inputs/input2.pdb -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/analysis/data/inputs 2022-02-14T12:48:45,498 copying build/lib/pele_platform/Examples/analysis/data/inputs/input3.pdb -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/analysis/data/inputs 2022-02-14T12:48:45,539 creating build/bdist.linux-armv7l/wheel/pele_platform/Examples/analysis/data/empty_reports_output 2022-02-14T12:48:45,543 creating build/bdist.linux-armv7l/wheel/pele_platform/Examples/analysis/data/empty_reports_output/0 2022-02-14T12:48:45,546 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 2022-02-14T12:48:45,552 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 2022-02-14T12:48:45,668 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 2022-02-14T12:48:45,672 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 2022-02-14T12:48:45,676 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 2022-02-14T12:48:45,719 creating build/bdist.linux-armv7l/wheel/pele_platform/Examples/analysis/data/output 2022-02-14T12:48:45,723 creating build/bdist.linux-armv7l/wheel/pele_platform/Examples/analysis/data/output/topologies 2022-02-14T12:48:45,726 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 2022-02-14T12:48:45,764 copying build/lib/pele_platform/Examples/analysis/data/output/topologies/topologies.pkl -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/analysis/data/output/topologies 2022-02-14T12:48:45,796 copying build/lib/pele_platform/Examples/analysis/data/output/originalControlFile.conf -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/analysis/data/output 2022-02-14T12:48:45,801 creating build/bdist.linux-armv7l/wheel/pele_platform/Examples/analysis/data/output/synchronization 2022-02-14T12:48:45,803 copying build/lib/pele_platform/Examples/analysis/data/output/synchronization/syncFile.lock -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/analysis/data/output/synchronization 2022-02-14T12:48:45,809 creating build/bdist.linux-armv7l/wheel/pele_platform/Examples/analysis/data/output/0 2022-02-14T12:48:45,813 creating build/bdist.linux-armv7l/wheel/pele_platform/Examples/analysis/data/output/0/clustering 2022-02-14T12:48:45,816 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 2022-02-14T12:48:45,856 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 2022-02-14T12:48:45,862 copying build/lib/pele_platform/Examples/analysis/data/output/0/topologyMapping.txt -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/analysis/data/output/0 2022-02-14T12:48:45,867 copying build/lib/pele_platform/Examples/analysis/data/output/0/report_1 -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/analysis/data/output/0 2022-02-14T12:48:45,871 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 2022-02-14T12:48:45,910 creating build/bdist.linux-armv7l/wheel/pele_platform/Examples/analysis/data/xtc 2022-02-14T12:48:45,914 creating build/bdist.linux-armv7l/wheel/pele_platform/Examples/analysis/data/xtc/topologies 2022-02-14T12:48:45,917 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 2022-02-14T12:48:45,933 copying build/lib/pele_platform/Examples/analysis/data/xtc/summary.csv -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/analysis/data/xtc 2022-02-14T12:48:45,940 creating build/bdist.linux-armv7l/wheel/pele_platform/Examples/analysis/data/xtc/0 2022-02-14T12:48:45,943 copying build/lib/pele_platform/Examples/analysis/data/xtc/0/report_2 -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/analysis/data/xtc/0 2022-02-14T12:48:45,949 copying build/lib/pele_platform/Examples/analysis/data/xtc/0/report_1 -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/analysis/data/xtc/0 2022-02-14T12:48:45,953 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 2022-02-14T12:48:45,958 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 2022-02-14T12:48:45,963 copying build/lib/pele_platform/Examples/analysis/data/STR.rot.assign -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/analysis/data 2022-02-14T12:48:45,967 copying build/lib/pele_platform/Examples/analysis/data/pele.conf -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/analysis/data 2022-02-14T12:48:45,971 copying build/lib/pele_platform/Examples/analysis/data/input_flags.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/analysis/data 2022-02-14T12:48:45,976 copying build/lib/pele_platform/Examples/analysis/data/input_flags0.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/analysis/data 2022-02-14T12:48:45,981 copying build/lib/pele_platform/Examples/analysis/data/adaptive.conf -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/analysis/data 2022-02-14T12:48:45,987 copying build/lib/pele_platform/Examples/analysis/data/strz -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/analysis/data 2022-02-14T12:48:45,991 copying build/lib/pele_platform/Examples/analysis/data/mgz -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/analysis/data 2022-02-14T12:48:45,995 copying build/lib/pele_platform/Examples/analysis/input_xtc.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/analysis 2022-02-14T12:48:46,000 creating build/bdist.linux-armv7l/wheel/pele_platform/Examples/checker 2022-02-14T12:48:46,002 copying build/lib/pele_platform/Examples/checker/complex2.pdb -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/checker 2022-02-14T12:48:46,027 copying build/lib/pele_platform/Examples/checker/input_unk.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/checker 2022-02-14T12:48:46,033 copying build/lib/pele_platform/Examples/checker/ligand2.pdb -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/checker 2022-02-14T12:48:46,038 copying build/lib/pele_platform/Examples/checker/multiple_simulations.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/checker 2022-02-14T12:48:46,042 copying build/lib/pele_platform/Examples/checker/input.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/checker 2022-02-14T12:48:46,046 copying build/lib/pele_platform/Examples/checker/input_atom_string.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/checker 2022-02-14T12:48:46,049 copying build/lib/pele_platform/Examples/checker/incompatible_flags.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/checker 2022-02-14T12:48:46,054 copying build/lib/pele_platform/Examples/checker/input_env.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/checker 2022-02-14T12:48:46,059 copying build/lib/pele_platform/Examples/checker/input_map_atom_str.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/checker 2022-02-14T12:48:46,064 copying build/lib/pele_platform/Examples/checker/capped.pdb -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/checker 2022-02-14T12:48:46,202 copying build/lib/pele_platform/Examples/checker/input_tab.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/checker 2022-02-14T12:48:46,208 copying build/lib/pele_platform/Examples/checker/input_pele_exec.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/checker 2022-02-14T12:48:46,213 copying build/lib/pele_platform/Examples/checker/input_rotamer.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/checker 2022-02-14T12:48:46,218 copying build/lib/pele_platform/Examples/checker/complex_unk.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/checker 2022-02-14T12:48:46,285 copying build/lib/pele_platform/Examples/checker/input_template.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/checker 2022-02-14T12:48:46,291 copying build/lib/pele_platform/Examples/checker/input_space.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/checker 2022-02-14T12:48:46,296 copying build/lib/pele_platform/Examples/checker/negative_residues.pdb -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/checker 2022-02-14T12:48:46,302 copying build/lib/pele_platform/Examples/checker/complex.pdb -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/checker 2022-02-14T12:48:46,349 copying build/lib/pele_platform/Examples/checker/input_underscore.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/checker 2022-02-14T12:48:46,354 copying build/lib/pele_platform/Examples/checker/input_map_atom_num.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/checker 2022-02-14T12:48:46,360 copying build/lib/pele_platform/Examples/checker/capped_no_connects.pdb -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/checker 2022-02-14T12:48:46,497 copying build/lib/pele_platform/Examples/checker/mapping_complex.pdb -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/checker 2022-02-14T12:48:46,564 creating build/bdist.linux-armv7l/wheel/pele_platform/Examples/site_finder 2022-02-14T12:48:46,565 copying build/lib/pele_platform/Examples/site_finder/input_restart.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/site_finder 2022-02-14T12:48:46,570 copying build/lib/pele_platform/Examples/site_finder/input_global.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/site_finder 2022-02-14T12:48:46,574 copying build/lib/pele_platform/Examples/site_finder/input_global_xtc.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/site_finder 2022-02-14T12:48:46,578 copying build/lib/pele_platform/Examples/site_finder/global.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/site_finder 2022-02-14T12:48:46,583 copying build/lib/pele_platform/Examples/site_finder/input_skipref.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/site_finder 2022-02-14T12:48:46,589 copying build/lib/pele_platform/Examples/site_finder/input_folder.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/site_finder 2022-02-14T12:48:46,594 copying build/lib/pele_platform/Examples/site_finder/complex.pdb -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/site_finder 2022-02-14T12:48:46,641 copying build/lib/pele_platform/Examples/site_finder/local.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/site_finder 2022-02-14T12:48:46,646 copying build/lib/pele_platform/Examples/site_finder/input_custom_box.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/site_finder 2022-02-14T12:48:46,653 creating build/bdist.linux-armv7l/wheel/pele_platform/Examples/clustering 2022-02-14T12:48:46,656 copying build/lib/pele_platform/Examples/clustering/summary.csv -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/clustering 2022-02-14T12:48:46,663 creating build/bdist.linux-armv7l/wheel/pele_platform/Examples/clustering/0 2022-02-14T12:48:46,667 creating build/bdist.linux-armv7l/wheel/pele_platform/Examples/clustering/0/clustering 2022-02-14T12:48:46,670 copying build/lib/pele_platform/Examples/clustering/0/clustering/object.pkl -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/clustering/0/clustering 2022-02-14T12:48:46,899 copying build/lib/pele_platform/Examples/clustering/0/clustering/summary.txt -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/clustering/0/clustering 2022-02-14T12:48:46,905 copying build/lib/pele_platform/Examples/clustering/0/report_2 -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/clustering/0 2022-02-14T12:48:46,910 copying build/lib/pele_platform/Examples/clustering/0/trajectory_2.pdb -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/clustering/0 2022-02-14T12:48:46,948 copying build/lib/pele_platform/Examples/clustering/0/topologyMapping.txt -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/clustering/0 2022-02-14T12:48:46,954 copying build/lib/pele_platform/Examples/clustering/0/trajectory_3.pdb -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/clustering/0 2022-02-14T12:48:47,024 copying build/lib/pele_platform/Examples/clustering/0/report_4 -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/clustering/0 2022-02-14T12:48:47,028 copying build/lib/pele_platform/Examples/clustering/0/report_1 -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/clustering/0 2022-02-14T12:48:47,032 copying build/lib/pele_platform/Examples/clustering/0/trajectory_1.pdb -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/clustering/0 2022-02-14T12:48:47,098 copying build/lib/pele_platform/Examples/clustering/0/report_3 -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/clustering/0 2022-02-14T12:48:47,102 copying build/lib/pele_platform/Examples/clustering/0/trajectory_4.pdb -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/clustering/0 2022-02-14T12:48:47,171 creating build/bdist.linux-armv7l/wheel/pele_platform/Examples/production 2022-02-14T12:48:47,173 copying build/lib/pele_platform/Examples/production/input_mae.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/production 2022-02-14T12:48:47,179 copying build/lib/pele_platform/Examples/production/input.sl -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/production 2022-02-14T12:48:47,186 creating build/bdist.linux-armv7l/wheel/pele_platform/Examples/covalent_docking 2022-02-14T12:48:47,189 copying build/lib/pele_platform/Examples/covalent_docking/6P0M_prepared.pdb -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/covalent_docking 2022-02-14T12:48:47,225 copying build/lib/pele_platform/Examples/covalent_docking/input1.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/covalent_docking 2022-02-14T12:48:47,230 copying build/lib/pele_platform/Examples/covalent_docking/5XXD_prepared.pdb -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/covalent_docking 2022-02-14T12:48:47,290 copying build/lib/pele_platform/Examples/covalent_docking/input_defaults.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/covalent_docking 2022-02-14T12:48:47,294 copying build/lib/pele_platform/Examples/covalent_docking/input2.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/covalent_docking 2022-02-14T12:48:47,298 copying build/lib/pele_platform/Examples/covalent_docking/input3.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/covalent_docking 2022-02-14T12:48:47,302 copying build/lib/pele_platform/Examples/covalent_docking/input_defaults_refinement.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/covalent_docking 2022-02-14T12:48:47,306 copying build/lib/pele_platform/Examples/covalent_docking/6M06_prepared.pdb -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/covalent_docking 2022-02-14T12:48:47,357 creating build/bdist.linux-armv7l/wheel/pele_platform/Examples/exit_soft 2022-02-14T12:48:47,360 copying build/lib/pele_platform/Examples/exit_soft/input.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/exit_soft 2022-02-14T12:48:47,365 copying build/lib/pele_platform/Examples/exit_soft/input_defaults.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/exit_soft 2022-02-14T12:48:47,372 creating build/bdist.linux-armv7l/wheel/pele_platform/Examples/inputs 2022-02-14T12:48:47,375 copying build/lib/pele_platform/Examples/inputs/input.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/inputs 2022-02-14T12:48:47,380 copying build/lib/pele_platform/Examples/inputs/nord3.sge -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/inputs 2022-02-14T12:48:47,386 copying build/lib/pele_platform/Examples/inputs/mn4.sl -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/inputs 2022-02-14T12:48:47,393 creating build/bdist.linux-armv7l/wheel/pele_platform/Examples/bias 2022-02-14T12:48:47,394 copying build/lib/pele_platform/Examples/bias/input_defaults.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/bias 2022-02-14T12:48:47,398 copying build/lib/pele_platform/Examples/bias/complex.pdb -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/bias 2022-02-14T12:48:47,436 creating build/bdist.linux-armv7l/wheel/pele_platform/Examples/water 2022-02-14T12:48:47,437 copying build/lib/pele_platform/Examples/water/water2_pele.conf -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/water 2022-02-14T12:48:47,441 copying build/lib/pele_platform/Examples/water/input_lig_defaults.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/water 2022-02-14T12:48:47,445 copying build/lib/pele_platform/Examples/water/input_lig.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/water 2022-02-14T12:48:47,449 copying build/lib/pele_platform/Examples/water/input_bs_defaults.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/water 2022-02-14T12:48:47,453 copying build/lib/pele_platform/Examples/water/complex_induced.pdb -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/water 2022-02-14T12:48:47,472 copying build/lib/pele_platform/Examples/water/input_nwaters.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/water 2022-02-14T12:48:47,478 copying build/lib/pele_platform/Examples/water/input_induced.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/water 2022-02-14T12:48:47,483 copying build/lib/pele_platform/Examples/water/complex_ref_LESSH2O.pdb -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/water 2022-02-14T12:48:47,531 copying build/lib/pele_platform/Examples/water/input_all.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/water 2022-02-14T12:48:47,536 copying build/lib/pele_platform/Examples/water/water_processed.pdb -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/water 2022-02-14T12:48:47,585 copying build/lib/pele_platform/Examples/water/input_previous_water.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/water 2022-02-14T12:48:47,589 copying build/lib/pele_platform/Examples/water/water_pele.conf -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/water 2022-02-14T12:48:47,594 copying build/lib/pele_platform/Examples/water/input_bs.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/water 2022-02-14T12:48:47,601 creating build/bdist.linux-armv7l/wheel/pele_platform/Examples/rescoring 2022-02-14T12:48:47,603 copying build/lib/pele_platform/Examples/rescoring/input.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/rescoring 2022-02-14T12:48:47,609 copying build/lib/pele_platform/Examples/rescoring/input_defaults.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/rescoring 2022-02-14T12:48:47,615 creating build/bdist.linux-armv7l/wheel/pele_platform/Examples/out_in 2022-02-14T12:48:47,618 copying build/lib/pele_platform/Examples/out_in/input.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/out_in 2022-02-14T12:48:47,623 copying build/lib/pele_platform/Examples/out_in/input_metrics.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/out_in 2022-02-14T12:48:47,629 copying build/lib/pele_platform/Examples/out_in/input_auto_clustering.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/out_in 2022-02-14T12:48:47,634 copying build/lib/pele_platform/Examples/out_in/input_box_center.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/out_in 2022-02-14T12:48:47,638 copying build/lib/pele_platform/Examples/out_in/1_3ZON_complex.pdb -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/out_in 2022-02-14T12:48:47,676 copying build/lib/pele_platform/Examples/out_in/input_default.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/out_in 2022-02-14T12:48:47,681 copying build/lib/pele_platform/Examples/out_in/input_flag_error.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/out_in 2022-02-14T12:48:47,688 creating build/bdist.linux-armv7l/wheel/pele_platform/Examples/Adaptive 2022-02-14T12:48:47,690 copying build/lib/pele_platform/Examples/Adaptive/pele_file_4Adaptive.conf -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/Adaptive 2022-02-14T12:48:47,697 copying build/lib/pele_platform/Examples/Adaptive/STR.rot.assign -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/Adaptive 2022-02-14T12:48:47,700 copying build/lib/pele_platform/Examples/Adaptive/test.sl -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/Adaptive 2022-02-14T12:48:47,704 copying build/lib/pele_platform/Examples/Adaptive/adaptive.conf -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/Adaptive 2022-02-14T12:48:47,708 copying build/lib/pele_platform/Examples/Adaptive/strz -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/Adaptive 2022-02-14T12:48:47,719 creating build/bdist.linux-armv7l/wheel/pele_platform/Examples/ligand_conformations 2022-02-14T12:48:47,721 copying build/lib/pele_platform/Examples/ligand_conformations/1.pdb -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/ligand_conformations 2022-02-14T12:48:47,727 copying build/lib/pele_platform/Examples/ligand_conformations/input.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/ligand_conformations 2022-02-14T12:48:47,733 copying build/lib/pele_platform/Examples/ligand_conformations/3.pdb -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/ligand_conformations 2022-02-14T12:48:47,739 copying build/lib/pele_platform/Examples/ligand_conformations/2.pdb -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/ligand_conformations 2022-02-14T12:48:47,746 creating build/bdist.linux-armv7l/wheel/pele_platform/Examples/pca 2022-02-14T12:48:47,748 copying build/lib/pele_platform/Examples/pca/1.pdb -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/pca 2022-02-14T12:48:47,791 copying build/lib/pele_platform/Examples/pca/input.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/pca 2022-02-14T12:48:47,796 copying build/lib/pele_platform/Examples/pca/3.pdb -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/pca 2022-02-14T12:48:47,839 copying build/lib/pele_platform/Examples/pca/2.pdb -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/pca 2022-02-14T12:48:47,881 copying build/lib/pele_platform/Examples/pca/input_str.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/pca 2022-02-14T12:48:47,888 creating build/bdist.linux-armv7l/wheel/pele_platform/Examples/enzyme_engineering 2022-02-14T12:48:47,890 copying build/lib/pele_platform/Examples/enzyme_engineering/wrong_cpus.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/enzyme_engineering 2022-02-14T12:48:47,897 copying build/lib/pele_platform/Examples/enzyme_engineering/saturated_mutagenesis.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/enzyme_engineering 2022-02-14T12:48:47,903 creating build/bdist.linux-armv7l/wheel/pele_platform/Examples/enzyme_engineering/pdb_files 2022-02-14T12:48:47,905 copying build/lib/pele_platform/Examples/enzyme_engineering/pdb_files/T454E.pdb -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/enzyme_engineering/pdb_files 2022-02-14T12:48:47,963 copying build/lib/pele_platform/Examples/enzyme_engineering/pdb_files/T454A.pdb -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/enzyme_engineering/pdb_files 2022-02-14T12:48:48,023 copying build/lib/pele_platform/Examples/enzyme_engineering/pdb_files/T454D.pdb -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/enzyme_engineering/pdb_files 2022-02-14T12:48:48,086 creating build/bdist.linux-armv7l/wheel/pele_platform/Examples/enzyme_engineering/directory_to_restart 2022-02-14T12:48:48,088 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 2022-02-14T12:48:48,093 creating build/bdist.linux-armv7l/wheel/pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_1 2022-02-14T12:48:48,096 creating build/bdist.linux-armv7l/wheel/pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_1/DataLocal 2022-02-14T12:48:48,100 creating build/bdist.linux-armv7l/wheel/pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_1/DataLocal/Templates 2022-02-14T12:48:48,104 creating build/bdist.linux-armv7l/wheel/pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_1/DataLocal/Templates/OPLS2005 2022-02-14T12:48:48,109 creating build/bdist.linux-armv7l/wheel/pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_1/DataLocal/Templates/OPLS2005/HeteroAtoms 2022-02-14T12:48:48,112 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 2022-02-14T12:48:48,121 creating build/bdist.linux-armv7l/wheel/pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_1/DataLocal/LigandRotamerLibs 2022-02-14T12:48:48,124 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 2022-02-14T12:48:48,130 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 2022-02-14T12:48:48,137 creating build/bdist.linux-armv7l/wheel/pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_1/input 2022-02-14T12:48:48,140 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 2022-02-14T12:48:48,146 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 2022-02-14T12:48:48,208 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 2022-02-14T12:48:48,271 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 2022-02-14T12:48:48,334 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 2022-02-14T12:48:48,397 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 2022-02-14T12:48:48,461 creating build/bdist.linux-armv7l/wheel/pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_1/tmp_output 2022-02-14T12:48:48,463 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 2022-02-14T12:48:48,472 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 2022-02-14T12:48:48,533 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 2022-02-14T12:48:48,594 creating build/bdist.linux-armv7l/wheel/pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_1/output 2022-02-14T12:48:48,598 creating build/bdist.linux-armv7l/wheel/pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_1/output/T454A 2022-02-14T12:48:48,601 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 2022-02-14T12:48:48,718 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 2022-02-14T12:48:48,722 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 2022-02-14T12:48:48,834 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 2022-02-14T12:48:48,840 creating build/bdist.linux-armv7l/wheel/pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_1/output/T454D 2022-02-14T12:48:48,843 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 2022-02-14T12:48:48,848 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 2022-02-14T12:48:48,967 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 2022-02-14T12:48:48,972 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 2022-02-14T12:48:49,092 creating build/bdist.linux-armv7l/wheel/pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_1/output/topologies 2022-02-14T12:48:49,095 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 2022-02-14T12:48:49,156 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 2022-02-14T12:48:49,240 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 2022-02-14T12:48:49,346 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 2022-02-14T12:48:49,351 creating build/bdist.linux-armv7l/wheel/pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_1/output/synchronization 2022-02-14T12:48:49,353 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 2022-02-14T12:48:49,359 creating build/bdist.linux-armv7l/wheel/pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_1/output/0 2022-02-14T12:48:49,364 creating build/bdist.linux-armv7l/wheel/pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_1/output/0/clustering 2022-02-14T12:48:49,367 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 2022-02-14T12:48:49,372 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 2022-02-14T12:48:49,377 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 2022-02-14T12:48:49,381 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 2022-02-14T12:48:49,387 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 2022-02-14T12:48:49,391 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 2022-02-14T12:48:49,396 creating build/bdist.linux-armv7l/wheel/pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_2 2022-02-14T12:48:49,399 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 2022-02-14T12:48:49,406 creating build/bdist.linux-armv7l/wheel/pele_platform/Examples/enzyme_engineering/directory_to_restart/Subset_2/input 2022-02-14T12:48:49,408 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 2022-02-14T12:48:49,415 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 2022-02-14T12:48:49,475 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 2022-02-14T12:48:49,537 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 2022-02-14T12:48:49,600 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 2022-02-14T12:48:49,605 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 2022-02-14T12:48:49,611 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 2022-02-14T12:48:49,616 copying build/lib/pele_platform/Examples/enzyme_engineering/restart_saturated_mutagenesis.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/enzyme_engineering 2022-02-14T12:48:49,621 creating build/bdist.linux-armv7l/wheel/pele_platform/Examples/RNA 2022-02-14T12:48:49,623 copying build/lib/pele_platform/Examples/RNA/input.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/RNA 2022-02-14T12:48:49,627 copying build/lib/pele_platform/Examples/RNA/input_induced.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/RNA 2022-02-14T12:48:49,631 copying build/lib/pele_platform/Examples/RNA/5C45_prep_proc.pdb -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/RNA 2022-02-14T12:48:49,671 copying build/lib/pele_platform/Examples/RNA/2l94.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/RNA 2022-02-14T12:48:49,676 copying build/lib/pele_platform/Examples/RNA/5C45_prep.pdb -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/RNA 2022-02-14T12:48:49,720 creating build/bdist.linux-armv7l/wheel/pele_platform/Examples/exit 2022-02-14T12:48:49,722 copying build/lib/pele_platform/Examples/exit/input.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/exit 2022-02-14T12:48:49,728 copying build/lib/pele_platform/Examples/exit/input_defaults.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/exit 2022-02-14T12:48:49,735 creating build/bdist.linux-armv7l/wheel/pele_platform/Examples/restart 2022-02-14T12:48:49,737 copying build/lib/pele_platform/Examples/restart/restart.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/restart 2022-02-14T12:48:49,743 creating build/bdist.linux-armv7l/wheel/pele_platform/Examples/Msm 2022-02-14T12:48:49,745 copying build/lib/pele_platform/Examples/Msm/PR_AS4.pdb -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/Msm 2022-02-14T12:48:49,783 copying build/lib/pele_platform/Examples/Msm/input.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/Msm 2022-02-14T12:48:49,788 copying build/lib/pele_platform/Examples/Msm/PR_1A28_protein.pdb -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/Msm 2022-02-14T12:48:49,826 copying build/lib/pele_platform/Examples/Msm/PR_1A28_xray_-_minimized_processed.pdb -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/Msm 2022-02-14T12:48:49,864 copying build/lib/pele_platform/Examples/Msm/AS4_INIT.mae -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/Msm 2022-02-14T12:48:49,871 copying build/lib/pele_platform/Examples/Msm/PR_1A28_xray_-_minimized.pdb -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/Msm 2022-02-14T12:48:49,909 creating build/bdist.linux-armv7l/wheel/pele_platform/Examples/induced_fit 2022-02-14T12:48:49,912 copying build/lib/pele_platform/Examples/induced_fit/input_fast_defaults.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/induced_fit 2022-02-14T12:48:49,917 copying build/lib/pele_platform/Examples/induced_fit/input_mae.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/induced_fit 2022-02-14T12:48:49,923 copying build/lib/pele_platform/Examples/induced_fit/input_auto_clustering.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/induced_fit 2022-02-14T12:48:49,928 copying build/lib/pele_platform/Examples/induced_fit/input_exhaustive.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/induced_fit 2022-02-14T12:48:49,934 copying build/lib/pele_platform/Examples/induced_fit/input_exhaustive_defaults.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/induced_fit 2022-02-14T12:48:49,939 copying build/lib/pele_platform/Examples/induced_fit/input_fast.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/induced_fit 2022-02-14T12:48:49,946 creating build/bdist.linux-armv7l/wheel/pele_platform/Examples/gpcr 2022-02-14T12:48:49,948 copying build/lib/pele_platform/Examples/gpcr/complex_processed.pdb -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/gpcr 2022-02-14T12:48:49,992 copying build/lib/pele_platform/Examples/gpcr/input.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/gpcr 2022-02-14T12:48:49,997 copying build/lib/pele_platform/Examples/gpcr/input_defaults.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/gpcr 2022-02-14T12:48:50,003 copying build/lib/pele_platform/Examples/gpcr/input_atom_error.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/gpcr 2022-02-14T12:48:50,008 copying build/lib/pele_platform/Examples/gpcr/input_defaults2.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/gpcr 2022-02-14T12:48:50,013 copying build/lib/pele_platform/Examples/gpcr/complex.pdb -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/gpcr 2022-02-14T12:48:50,058 creating build/bdist.linux-armv7l/wheel/pele_platform/Examples/clustering_xtc 2022-02-14T12:48:50,060 copying build/lib/pele_platform/Examples/clustering_xtc/water_clustering.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/clustering_xtc 2022-02-14T12:48:50,068 creating build/bdist.linux-armv7l/wheel/pele_platform/Examples/clustering_xtc/0 2022-02-14T12:48:50,070 copying build/lib/pele_platform/Examples/clustering_xtc/0/report_2 -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/clustering_xtc/0 2022-02-14T12:48:50,076 copying build/lib/pele_platform/Examples/clustering_xtc/0/trajectory_4.xtc -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/clustering_xtc/0 2022-02-14T12:48:50,085 copying build/lib/pele_platform/Examples/clustering_xtc/0/topology.pdb -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/clustering_xtc/0 2022-02-14T12:48:50,123 copying build/lib/pele_platform/Examples/clustering_xtc/0/trajectory_3.xtc -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/clustering_xtc/0 2022-02-14T12:48:50,133 copying build/lib/pele_platform/Examples/clustering_xtc/0/report_4 -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/clustering_xtc/0 2022-02-14T12:48:50,138 copying build/lib/pele_platform/Examples/clustering_xtc/0/report_1 -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/clustering_xtc/0 2022-02-14T12:48:50,143 copying build/lib/pele_platform/Examples/clustering_xtc/0/trajectory_1.xtc -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/clustering_xtc/0 2022-02-14T12:48:50,153 copying build/lib/pele_platform/Examples/clustering_xtc/0/report_3 -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/clustering_xtc/0 2022-02-14T12:48:50,158 copying build/lib/pele_platform/Examples/clustering_xtc/0/trajectory_2.xtc -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/clustering_xtc/0 2022-02-14T12:48:50,167 creating build/bdist.linux-armv7l/wheel/pele_platform/Examples/global 2022-02-14T12:48:50,170 copying build/lib/pele_platform/Examples/global/input.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/global 2022-02-14T12:48:50,176 copying build/lib/pele_platform/Examples/global/input_defaults.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/global 2022-02-14T12:48:50,181 copying build/lib/pele_platform/Examples/global/input_inputs_asterisc.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/global 2022-02-14T12:48:50,187 copying build/lib/pele_platform/Examples/global/input_inputs.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/global 2022-02-14T12:48:50,192 copying build/lib/pele_platform/Examples/test.sl -> build/bdist.linux-armv7l/wheel/pele_platform/Examples 2022-02-14T12:48:50,199 creating build/bdist.linux-armv7l/wheel/pele_platform/Examples/box 2022-02-14T12:48:50,201 copying build/lib/pele_platform/Examples/box/input.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/box 2022-02-14T12:48:50,209 creating build/bdist.linux-armv7l/wheel/pele_platform/Examples/minimum_steps 2022-02-14T12:48:50,211 copying build/lib/pele_platform/Examples/minimum_steps/input.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/minimum_steps 2022-02-14T12:48:50,217 copying build/lib/pele_platform/Examples/minimum_steps/complex.pdb -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/minimum_steps 2022-02-14T12:48:50,285 creating build/bdist.linux-armv7l/wheel/pele_platform/Examples/constraints 2022-02-14T12:48:50,288 copying build/lib/pele_platform/Examples/constraints/no_connects.pdb -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/constraints 2022-02-14T12:48:50,294 copying build/lib/pele_platform/Examples/constraints/input_tetrahedral.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/constraints 2022-02-14T12:48:50,300 copying build/lib/pele_platform/Examples/constraints/fail_input_permissive_constraints.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/constraints 2022-02-14T12:48:50,306 copying build/lib/pele_platform/Examples/constraints/input_constrain_smarts.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/constraints 2022-02-14T12:48:50,312 copying build/lib/pele_platform/Examples/constraints/4w4o_prep.pdb -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/constraints 2022-02-14T12:48:50,346 copying build/lib/pele_platform/Examples/constraints/input_ca_ppp.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/constraints 2022-02-14T12:48:50,351 copying build/lib/pele_platform/Examples/constraints/input_k.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/constraints 2022-02-14T12:48:50,357 copying build/lib/pele_platform/Examples/constraints/input_all_metal_constraints.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/constraints 2022-02-14T12:48:50,362 copying build/lib/pele_platform/Examples/constraints/4l3a_prep.pdb -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/constraints 2022-02-14T12:48:50,415 copying build/lib/pele_platform/Examples/constraints/input_no_metal_constraints.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/constraints 2022-02-14T12:48:50,419 copying build/lib/pele_platform/Examples/constraints/ca_constraints.pdb -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/constraints 2022-02-14T12:48:50,482 copying build/lib/pele_platform/Examples/constraints/input_ca_noppp.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/constraints 2022-02-14T12:48:50,487 copying build/lib/pele_platform/Examples/constraints/input_metals.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/constraints 2022-02-14T12:48:50,493 copying build/lib/pele_platform/Examples/constraints/input_smiles_error.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/constraints 2022-02-14T12:48:50,498 copying build/lib/pele_platform/Examples/constraints/4w5i_prep.pdb -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/constraints 2022-02-14T12:48:50,532 copying build/lib/pele_platform/Examples/constraints/input_square_planar.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/constraints 2022-02-14T12:48:50,538 copying build/lib/pele_platform/Examples/constraints/input_permissive_exception.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/constraints 2022-02-14T12:48:50,543 copying build/lib/pele_platform/Examples/constraints/1zop.pdb -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/constraints 2022-02-14T12:48:50,572 copying build/lib/pele_platform/Examples/constraints/input_ignore.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/constraints 2022-02-14T12:48:50,577 copying build/lib/pele_platform/Examples/constraints/4qnr_prep.pdb -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/constraints 2022-02-14T12:48:50,630 copying build/lib/pele_platform/Examples/constraints/input_square_planar_polarisation.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/constraints 2022-02-14T12:48:50,635 copying build/lib/pele_platform/Examples/constraints/input_external_constraints.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/constraints 2022-02-14T12:48:50,640 copying build/lib/pele_platform/Examples/constraints/complex_smiles_error.pdb -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/constraints 2022-02-14T12:48:50,682 copying build/lib/pele_platform/Examples/constraints/pass_input_permissive_constraints.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/constraints 2022-02-14T12:48:50,687 copying build/lib/pele_platform/Examples/constraints/4zu9_prep.pdb -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/constraints 2022-02-14T12:48:50,800 copying build/lib/pele_platform/Examples/constraints/input_constrain_smiles.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/constraints 2022-02-14T12:48:50,805 creating build/bdist.linux-armv7l/wheel/pele_platform/Examples/interaction_restrictions 2022-02-14T12:48:50,806 copying build/lib/pele_platform/Examples/interaction_restrictions/input_error_2.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/interaction_restrictions 2022-02-14T12:48:50,811 copying build/lib/pele_platform/Examples/interaction_restrictions/input_error.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/interaction_restrictions 2022-02-14T12:48:50,815 copying build/lib/pele_platform/Examples/interaction_restrictions/input.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/interaction_restrictions 2022-02-14T12:48:50,822 creating build/bdist.linux-armv7l/wheel/pele_platform/Examples/interaction_restrictions/out 2022-02-14T12:48:50,824 copying build/lib/pele_platform/Examples/interaction_restrictions/out/expected_metrics.txt -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/interaction_restrictions/out 2022-02-14T12:48:50,830 copying build/lib/pele_platform/Examples/interaction_restrictions/out/expected_conditions.txt -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/interaction_restrictions/out 2022-02-14T12:48:50,836 copying build/lib/pele_platform/Examples/interaction_restrictions/complex.pdb -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/interaction_restrictions 2022-02-14T12:48:50,904 creating build/bdist.linux-armv7l/wheel/pele_platform/Examples/PPI 2022-02-14T12:48:50,905 copying build/lib/pele_platform/Examples/PPI/1tnf_ligand.pdb -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/PPI 2022-02-14T12:48:50,911 copying build/lib/pele_platform/Examples/PPI/input.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/PPI 2022-02-14T12:48:50,915 copying build/lib/pele_platform/Examples/PPI/1f47_ligand.pdb -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/PPI 2022-02-14T12:48:50,921 copying build/lib/pele_platform/Examples/PPI/input_skipref.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/PPI 2022-02-14T12:48:50,926 copying build/lib/pele_platform/Examples/PPI/1f47_prep.pdb -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/PPI 2022-02-14T12:48:50,949 copying build/lib/pele_platform/Examples/PPI/input_folder.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/PPI 2022-02-14T12:48:50,952 copying build/lib/pele_platform/Examples/PPI/1tnf_prep.pdb -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/PPI 2022-02-14T12:48:51,013 creating build/bdist.linux-armv7l/wheel/pele_platform/Examples/singularity 2022-02-14T12:48:51,015 copying build/lib/pele_platform/Examples/singularity/input_adaptive_mpi_params.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/singularity 2022-02-14T12:48:51,021 copying build/lib/pele_platform/Examples/singularity/input_adaptive.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/singularity 2022-02-14T12:48:51,026 copying build/lib/pele_platform/Examples/singularity/input_frag.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/singularity 2022-02-14T12:48:51,034 creating build/bdist.linux-armv7l/wheel/pele_platform/Examples/preparation 2022-02-14T12:48:51,038 copying build/lib/pele_platform/Examples/preparation/6qmk_correct.pdb -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/preparation 2022-02-14T12:48:51,086 copying build/lib/pele_platform/Examples/preparation/input.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/preparation 2022-02-14T12:48:51,093 copying build/lib/pele_platform/Examples/preparation/complex_2.pdb -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/preparation 2022-02-14T12:48:51,155 copying build/lib/pele_platform/Examples/preparation/input_nonstandard.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/preparation 2022-02-14T12:48:51,161 copying build/lib/pele_platform/Examples/preparation/6qmk_repeated.pdb -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/preparation 2022-02-14T12:48:51,216 copying build/lib/pele_platform/Examples/preparation/parametrization_flags.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/preparation 2022-02-14T12:48:51,223 copying build/lib/pele_platform/Examples/preparation/input_space.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/preparation 2022-02-14T12:48:51,230 copying build/lib/pele_platform/Examples/preparation/complex.pdb -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/preparation 2022-02-14T12:48:51,271 creating build/bdist.linux-armv7l/wheel/pele_platform/Examples/flags 2022-02-14T12:48:51,273 copying build/lib/pele_platform/Examples/flags/input.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/flags 2022-02-14T12:48:51,280 creating build/bdist.linux-armv7l/wheel/pele_platform/Examples/tutorials 2022-02-14T12:48:51,284 creating build/bdist.linux-armv7l/wheel/pele_platform/Examples/tutorials/induced_fit 2022-02-14T12:48:51,287 copying build/lib/pele_platform/Examples/tutorials/induced_fit/input.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/tutorials/induced_fit 2022-02-14T12:48:51,293 copying build/lib/pele_platform/Examples/tutorials/induced_fit/docking.pdb -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/tutorials/induced_fit 2022-02-14T12:48:51,360 creating build/bdist.linux-armv7l/wheel/pele_platform/Examples/tutorials/gpcr 2022-02-14T12:48:51,362 copying build/lib/pele_platform/Examples/tutorials/gpcr/input.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/tutorials/gpcr 2022-02-14T12:48:51,366 copying build/lib/pele_platform/Examples/tutorials/gpcr/complex.pdb -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/tutorials/gpcr 2022-02-14T12:48:51,408 creating build/bdist.linux-armv7l/wheel/pele_platform/Examples/tutorials/ppi 2022-02-14T12:48:51,411 copying build/lib/pele_platform/Examples/tutorials/ppi/4yy6_ligand.pdb -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/tutorials/ppi 2022-02-14T12:48:51,418 copying build/lib/pele_platform/Examples/tutorials/ppi/input.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/tutorials/ppi 2022-02-14T12:48:51,423 copying build/lib/pele_platform/Examples/tutorials/ppi/4yy6_prep.pdb -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/tutorials/ppi 2022-02-14T12:48:51,449 creating build/bdist.linux-armv7l/wheel/pele_platform/Examples/randomize 2022-02-14T12:48:51,451 copying build/lib/pele_platform/Examples/randomize/ref_ligand.pdb -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/randomize 2022-02-14T12:48:51,457 copying build/lib/pele_platform/Examples/randomize/ligand2.pdb -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/randomize 2022-02-14T12:48:51,463 copying build/lib/pele_platform/Examples/randomize/ligand1.pdb -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/randomize 2022-02-14T12:48:51,469 copying build/lib/pele_platform/Examples/randomize/receptor.pdb -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/randomize 2022-02-14T12:48:51,513 copying build/lib/pele_platform/Examples/randomize/ligand3.pdb -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/randomize 2022-02-14T12:48:51,522 creating build/bdist.linux-armv7l/wheel/pele_platform/Examples/frag 2022-02-14T12:48:51,524 copying build/lib/pele_platform/Examples/frag/input_point_analysis.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/frag 2022-02-14T12:48:51,530 copying build/lib/pele_platform/Examples/frag/input_core_bond.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/frag 2022-02-14T12:48:51,534 copying build/lib/pele_platform/Examples/frag/1dyi_waters.pdb -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/frag 2022-02-14T12:48:51,561 creating build/bdist.linux-armv7l/wheel/pele_platform/Examples/frag/checker 2022-02-14T12:48:51,563 copying build/lib/pele_platform/Examples/frag/checker/4RFM_series.sdf -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/frag/checker 2022-02-14T12:48:51,570 copying build/lib/pele_platform/Examples/frag/checker/receptor.sdf -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/frag/checker 2022-02-14T12:48:51,600 copying build/lib/pele_platform/Examples/frag/checker/4RFM_proc.pdb -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/frag/checker 2022-02-14T12:48:51,604 copying build/lib/pele_platform/Examples/frag/ligands.sdf -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/frag 2022-02-14T12:48:51,608 copying build/lib/pele_platform/Examples/frag/input_sim.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/frag 2022-02-14T12:48:51,614 copying build/lib/pele_platform/Examples/frag/1w7h_preparation_structure_2w_processed.pdb -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/frag 2022-02-14T12:48:51,665 copying build/lib/pele_platform/Examples/frag/input_fragment_atom.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/frag 2022-02-14T12:48:51,671 copying build/lib/pele_platform/Examples/frag/input_ai.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/frag 2022-02-14T12:48:51,676 copying build/lib/pele_platform/Examples/frag/input_frag_waters.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/frag 2022-02-14T12:48:51,681 copying build/lib/pele_platform/Examples/frag/input_core.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/frag 2022-02-14T12:48:51,687 copying build/lib/pele_platform/Examples/frag/1dyi_no_waters.pdb -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/frag 2022-02-14T12:48:51,712 copying build/lib/pele_platform/Examples/frag/flags.conf -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/frag 2022-02-14T12:48:51,719 creating build/bdist.linux-armv7l/wheel/pele_platform/Examples/frag/pdb_test_lib 2022-02-14T12:48:51,723 copying build/lib/pele_platform/Examples/frag/pdb_test_lib/mol1.pdb -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/frag/pdb_test_lib 2022-02-14T12:48:51,731 copying build/lib/pele_platform/Examples/frag/pdb_test_lib/mol2.pdb -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/frag/pdb_test_lib 2022-02-14T12:48:51,738 creating build/bdist.linux-armv7l/wheel/pele_platform/Examples/frag/sdf_joiner 2022-02-14T12:48:51,741 copying build/lib/pele_platform/Examples/frag/sdf_joiner/4RFM_core_sc.pdb -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/frag/sdf_joiner 2022-02-14T12:48:51,790 copying build/lib/pele_platform/Examples/frag/sdf_joiner/4RFM_series.sdf -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/frag/sdf_joiner 2022-02-14T12:48:51,800 copying build/lib/pele_platform/Examples/frag/sdf_joiner/glide-dockSARS_core.pdb -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/frag/sdf_joiner 2022-02-14T12:48:51,880 copying build/lib/pele_platform/Examples/frag/sdf_joiner/frag2.yml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/frag/sdf_joiner 2022-02-14T12:48:51,887 copying build/lib/pele_platform/Examples/frag/sdf_joiner/frag.sdf -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/frag/sdf_joiner 2022-02-14T12:48:51,896 copying build/lib/pele_platform/Examples/frag/sdf_joiner/frag3.yml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/frag/sdf_joiner 2022-02-14T12:48:51,901 copying build/lib/pele_platform/Examples/frag/sdf_joiner/frag4.yml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/frag/sdf_joiner 2022-02-14T12:48:51,905 copying build/lib/pele_platform/Examples/frag/sdf_joiner/frag3.sdf -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/frag/sdf_joiner 2022-02-14T12:48:51,915 copying build/lib/pele_platform/Examples/frag/sdf_joiner/13_serie.sdf -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/frag/sdf_joiner 2022-02-14T12:48:51,929 copying build/lib/pele_platform/Examples/frag/sdf_joiner/frag31.sdf -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/frag/sdf_joiner 2022-02-14T12:48:51,940 copying build/lib/pele_platform/Examples/frag/sdf_joiner/frag.yml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/frag/sdf_joiner 2022-02-14T12:48:51,945 copying build/lib/pele_platform/Examples/frag/sdf_joiner/core2.pdb -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/frag/sdf_joiner 2022-02-14T12:48:51,982 copying build/lib/pele_platform/Examples/frag/sdf_joiner/frag5.yml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/frag/sdf_joiner 2022-02-14T12:48:51,986 copying build/lib/pele_platform/Examples/frag/sdf_joiner/4RFM_proc.pdb -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/frag/sdf_joiner 2022-02-14T12:48:52,034 copying build/lib/pele_platform/Examples/frag/sdf_joiner/frag2.sdf -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/frag/sdf_joiner 2022-02-14T12:48:52,044 copying build/lib/pele_platform/Examples/frag/sdf_joiner/core3.pdb -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/frag/sdf_joiner 2022-02-14T12:48:52,062 copying build/lib/pele_platform/Examples/frag/1w7h_preparation_structure_2w.pdb -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/frag 2022-02-14T12:48:52,114 creating build/bdist.linux-armv7l/wheel/pele_platform/Examples/frag/sdf_test_lib 2022-02-14T12:48:52,117 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 2022-02-14T12:48:52,121 copying build/lib/pele_platform/Examples/frag/input_core_sdf.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/frag 2022-02-14T12:48:52,125 copying build/lib/pele_platform/Examples/frag/ligands_water.sdf -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/frag 2022-02-14T12:48:52,131 copying build/lib/pele_platform/Examples/frag/input_flags.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/frag 2022-02-14T12:48:52,136 creating build/bdist.linux-armv7l/wheel/pele_platform/Examples/frag/analysis_data 2022-02-14T12:48:52,140 creating build/bdist.linux-armv7l/wheel/pele_platform/Examples/frag/analysis_data/1w7h_preparation_structure_2w_processed_frag_mol1C3-H2C1-H1 2022-02-14T12:48:52,144 creating build/bdist.linux-armv7l/wheel/pele_platform/Examples/frag/analysis_data/1w7h_preparation_structure_2w_processed_frag_mol1C3-H2C1-H1/top_result 2022-02-14T12:48:52,147 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 2022-02-14T12:48:52,198 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 2022-02-14T12:48:52,250 creating build/bdist.linux-armv7l/wheel/pele_platform/Examples/frag/analysis_data/1w7h_preparation_structure_2w_processed_frag_mol1C3-H2C1-H1/sampling_result 2022-02-14T12:48:52,253 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 2022-02-14T12:48:52,259 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 2022-02-14T12:48:52,348 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 2022-02-14T12:48:52,352 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 2022-02-14T12:48:52,442 copying build/lib/pele_platform/Examples/frag/input_symmetry.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/frag 2022-02-14T12:48:52,447 copying build/lib/pele_platform/Examples/frag/analysis.conf -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/frag 2022-02-14T12:48:52,453 copying build/lib/pele_platform/Examples/frag/amino.pdb -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/frag 2022-02-14T12:48:52,458 copying build/lib/pele_platform/Examples/frag/core.pdb -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/frag 2022-02-14T12:48:52,463 copying build/lib/pele_platform/Examples/frag/input_lib_pdb.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/frag 2022-02-14T12:48:52,467 copying build/lib/pele_platform/Examples/frag/input_sim_xtc.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/frag 2022-02-14T12:48:52,471 copying build/lib/pele_platform/Examples/frag/sequential.conf -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/frag 2022-02-14T12:48:52,475 copying build/lib/pele_platform/Examples/frag/input_lib_sdf.yaml -> build/bdist.linux-armv7l/wheel/pele_platform/Examples/frag 2022-02-14T12:48:52,479 copying build/lib/pele_platform/converter.py -> build/bdist.linux-armv7l/wheel/pele_platform 2022-02-14T12:48:52,488 creating build/bdist.linux-armv7l/wheel/pele_platform/features 2022-02-14T12:48:52,491 copying build/lib/pele_platform/features/adaptive.py -> build/bdist.linux-armv7l/wheel/pele_platform/features 2022-02-14T12:48:52,498 copying build/lib/pele_platform/features/frag.py -> build/bdist.linux-armv7l/wheel/pele_platform/features 2022-02-14T12:48:52,503 copying build/lib/pele_platform/features/__init__.py -> build/bdist.linux-armv7l/wheel/pele_platform/features 2022-02-14T12:48:52,509 creating build/bdist.linux-armv7l/wheel/pele_platform/Templates 2022-02-14T12:48:52,512 copying build/lib/pele_platform/Templates/pele_template.conf -> build/bdist.linux-armv7l/wheel/pele_platform/Templates 2022-02-14T12:48:52,518 copying build/lib/pele_platform/Templates/solventParamsHCTOBC.txt -> build/bdist.linux-armv7l/wheel/pele_platform/Templates 2022-02-14T12:48:52,529 copying build/lib/pele_platform/Templates/template_adaptive.conf -> build/bdist.linux-armv7l/wheel/pele_platform/Templates 2022-02-14T12:48:52,534 creating build/bdist.linux-armv7l/wheel/pele_platform/covalent_docking 2022-02-14T12:48:52,536 copying build/lib/pele_platform/covalent_docking/main.py -> build/bdist.linux-armv7l/wheel/pele_platform/covalent_docking 2022-02-14T12:48:52,541 copying build/lib/pele_platform/covalent_docking/__init__.py -> build/bdist.linux-armv7l/wheel/pele_platform/covalent_docking 2022-02-14T12:48:52,547 creating build/bdist.linux-armv7l/wheel/pele_platform/Checker 2022-02-14T12:48:52,549 copying build/lib/pele_platform/Checker/main.py -> build/bdist.linux-armv7l/wheel/pele_platform/Checker 2022-02-14T12:48:52,556 copying build/lib/pele_platform/Checker/environment_variables.py -> build/bdist.linux-armv7l/wheel/pele_platform/Checker 2022-02-14T12:48:52,561 copying build/lib/pele_platform/Checker/executable.py -> build/bdist.linux-armv7l/wheel/pele_platform/Checker 2022-02-14T12:48:52,566 copying build/lib/pele_platform/Checker/__init__.py -> build/bdist.linux-armv7l/wheel/pele_platform/Checker 2022-02-14T12:48:52,569 copying build/lib/pele_platform/Checker/valid_flags.py -> build/bdist.linux-armv7l/wheel/pele_platform/Checker 2022-02-14T12:48:52,574 copying build/lib/pele_platform/Checker/pdb_checker.py -> build/bdist.linux-armv7l/wheel/pele_platform/Checker 2022-02-14T12:48:52,579 copying build/lib/pele_platform/Checker/python_version.py -> build/bdist.linux-armv7l/wheel/pele_platform/Checker 2022-02-14T12:48:52,583 copying build/lib/pele_platform/pathway_extractor.py -> build/bdist.linux-armv7l/wheel/pele_platform 2022-02-14T12:48:52,591 creating build/bdist.linux-armv7l/wheel/pele_platform/Frag 2022-02-14T12:48:52,593 copying build/lib/pele_platform/Frag/checker.py -> build/bdist.linux-armv7l/wheel/pele_platform/Frag 2022-02-14T12:48:52,599 copying build/lib/pele_platform/Frag/fragments.py -> build/bdist.linux-armv7l/wheel/pele_platform/Frag 2022-02-14T12:48:52,605 copying build/lib/pele_platform/Frag/libraries.py -> build/bdist.linux-armv7l/wheel/pele_platform/Frag 2022-02-14T12:48:52,610 copying build/lib/pele_platform/Frag/atoms.py -> build/bdist.linux-armv7l/wheel/pele_platform/Frag 2022-02-14T12:48:52,614 copying build/lib/pele_platform/Frag/generative_model.py -> build/bdist.linux-armv7l/wheel/pele_platform/Frag 2022-02-14T12:48:52,619 creating build/bdist.linux-armv7l/wheel/pele_platform/Frag/parameters 2022-02-14T12:48:52,621 copying build/lib/pele_platform/Frag/parameters/files.py -> build/bdist.linux-armv7l/wheel/pele_platform/Frag/parameters 2022-02-14T12:48:52,626 copying build/lib/pele_platform/Frag/parameters/metrics.py -> build/bdist.linux-armv7l/wheel/pele_platform/Frag/parameters 2022-02-14T12:48:52,631 copying build/lib/pele_platform/Frag/parameters/water.py -> build/bdist.linux-armv7l/wheel/pele_platform/Frag/parameters 2022-02-14T12:48:52,637 copying build/lib/pele_platform/Frag/parameters/optional.py -> build/bdist.linux-armv7l/wheel/pele_platform/Frag/parameters 2022-02-14T12:48:52,643 copying build/lib/pele_platform/Frag/parameters/__init__.py -> build/bdist.linux-armv7l/wheel/pele_platform/Frag/parameters 2022-02-14T12:48:52,648 copying build/lib/pele_platform/Frag/parameters/simulation.py -> build/bdist.linux-armv7l/wheel/pele_platform/Frag/parameters 2022-02-14T12:48:52,653 copying build/lib/pele_platform/Frag/helpers.py -> build/bdist.linux-armv7l/wheel/pele_platform/Frag 2022-02-14T12:48:52,658 copying build/lib/pele_platform/Frag/__init__.py -> build/bdist.linux-armv7l/wheel/pele_platform/Frag 2022-02-14T12:48:52,661 copying build/lib/pele_platform/Frag/analysis.py -> build/bdist.linux-armv7l/wheel/pele_platform/Frag 2022-02-14T12:48:52,666 copying build/lib/pele_platform/Frag/simulation.py -> build/bdist.linux-armv7l/wheel/pele_platform/Frag 2022-02-14T12:48:52,674 creating build/bdist.linux-armv7l/wheel/pele_platform/out_in 2022-02-14T12:48:52,676 copying build/lib/pele_platform/out_in/main.py -> build/bdist.linux-armv7l/wheel/pele_platform/out_in 2022-02-14T12:48:52,682 copying build/lib/pele_platform/out_in/__init__.py -> build/bdist.linux-armv7l/wheel/pele_platform/out_in 2022-02-14T12:48:52,689 creating build/bdist.linux-armv7l/wheel/pele_platform/Adaptive 2022-02-14T12:48:52,691 copying build/lib/pele_platform/Adaptive/pca.py -> build/bdist.linux-armv7l/wheel/pele_platform/Adaptive 2022-02-14T12:48:52,697 copying build/lib/pele_platform/Adaptive/interaction_restrictions.py -> build/bdist.linux-armv7l/wheel/pele_platform/Adaptive 2022-02-14T12:48:52,703 copying build/lib/pele_platform/Adaptive/plop_ligand_parametrization.py -> build/bdist.linux-armv7l/wheel/pele_platform/Adaptive 2022-02-14T12:48:52,709 copying build/lib/pele_platform/Adaptive/preequilibrator.py -> build/bdist.linux-armv7l/wheel/pele_platform/Adaptive 2022-02-14T12:48:52,715 copying build/lib/pele_platform/Adaptive/metrics.py -> build/bdist.linux-armv7l/wheel/pele_platform/Adaptive 2022-02-14T12:48:52,720 copying build/lib/pele_platform/Adaptive/box.py -> build/bdist.linux-armv7l/wheel/pele_platform/Adaptive 2022-02-14T12:48:52,726 copying build/lib/pele_platform/Adaptive/plop_solvent.py -> build/bdist.linux-armv7l/wheel/pele_platform/Adaptive 2022-02-14T12:48:52,731 copying build/lib/pele_platform/Adaptive/__init__.py -> build/bdist.linux-armv7l/wheel/pele_platform/Adaptive 2022-02-14T12:48:52,736 copying build/lib/pele_platform/Adaptive/parametrizer.py -> build/bdist.linux-armv7l/wheel/pele_platform/Adaptive 2022-02-14T12:48:52,746 copying build/lib/pele_platform/Adaptive/simulation.py -> build/bdist.linux-armv7l/wheel/pele_platform/Adaptive 2022-02-14T12:48:52,754 creating build/bdist.linux-armv7l/wheel/pele_platform/constants 2022-02-14T12:48:52,756 copying build/lib/pele_platform/constants/pele_params.py -> build/bdist.linux-armv7l/wheel/pele_platform/constants 2022-02-14T12:48:52,761 copying build/lib/pele_platform/constants/constants.py -> build/bdist.linux-armv7l/wheel/pele_platform/constants 2022-02-14T12:48:52,767 copying build/lib/pele_platform/constants/__init__.py -> build/bdist.linux-armv7l/wheel/pele_platform/constants 2022-02-14T12:48:52,773 creating build/bdist.linux-armv7l/wheel/pele_platform/enzyme_engineering 2022-02-14T12:48:52,775 copying build/lib/pele_platform/enzyme_engineering/saturated_mutagenesis.py -> build/bdist.linux-armv7l/wheel/pele_platform/enzyme_engineering 2022-02-14T12:48:52,782 copying build/lib/pele_platform/enzyme_engineering/__init__.py -> build/bdist.linux-armv7l/wheel/pele_platform/enzyme_engineering 2022-02-14T12:48:52,788 creating build/bdist.linux-armv7l/wheel/pele_platform/RNA 2022-02-14T12:48:52,790 copying build/lib/pele_platform/RNA/prep.py -> build/bdist.linux-armv7l/wheel/pele_platform/RNA 2022-02-14T12:48:52,795 copying build/lib/pele_platform/RNA/__init__.py -> build/bdist.linux-armv7l/wheel/pele_platform/RNA 2022-02-14T12:48:52,799 copying build/lib/pele_platform/main.py -> build/bdist.linux-armv7l/wheel/pele_platform 2022-02-14T12:48:52,803 copying build/lib/pele_platform/_version.py -> build/bdist.linux-armv7l/wheel/pele_platform 2022-02-14T12:48:52,808 creating build/bdist.linux-armv7l/wheel/pele_platform/gpcr 2022-02-14T12:48:52,810 copying build/lib/pele_platform/gpcr/main.py -> build/bdist.linux-armv7l/wheel/pele_platform/gpcr 2022-02-14T12:48:52,815 copying build/lib/pele_platform/gpcr/__init__.py -> build/bdist.linux-armv7l/wheel/pele_platform/gpcr 2022-02-14T12:48:52,821 creating build/bdist.linux-armv7l/wheel/pele_platform/Utilities 2022-02-14T12:48:52,826 creating build/bdist.linux-armv7l/wheel/pele_platform/Utilities/Helpers 2022-02-14T12:48:52,829 copying build/lib/pele_platform/Utilities/Helpers/map_atoms.py -> build/bdist.linux-armv7l/wheel/pele_platform/Utilities/Helpers 2022-02-14T12:48:52,835 copying build/lib/pele_platform/Utilities/Helpers/template_builder.py -> build/bdist.linux-armv7l/wheel/pele_platform/Utilities/Helpers 2022-02-14T12:48:52,838 copying build/lib/pele_platform/Utilities/Helpers/yaml_parser.py -> build/bdist.linux-armv7l/wheel/pele_platform/Utilities/Helpers 2022-02-14T12:48:52,845 copying build/lib/pele_platform/Utilities/Helpers/bestStructs.py -> build/bdist.linux-armv7l/wheel/pele_platform/Utilities/Helpers 2022-02-14T12:48:52,849 copying build/lib/pele_platform/Utilities/Helpers/protein_wizard.py -> build/bdist.linux-armv7l/wheel/pele_platform/Utilities/Helpers 2022-02-14T12:48:52,856 creating build/bdist.linux-armv7l/wheel/pele_platform/Utilities/Helpers/Metals 2022-02-14T12:48:52,859 copying build/lib/pele_platform/Utilities/Helpers/Metals/metal_polarisation.py -> build/bdist.linux-armv7l/wheel/pele_platform/Utilities/Helpers/Metals 2022-02-14T12:48:52,865 copying build/lib/pele_platform/Utilities/Helpers/Metals/__init__.py -> build/bdist.linux-armv7l/wheel/pele_platform/Utilities/Helpers/Metals 2022-02-14T12:48:52,869 copying build/lib/pele_platform/Utilities/Helpers/Metals/metal_constraints.py -> build/bdist.linux-armv7l/wheel/pele_platform/Utilities/Helpers/Metals 2022-02-14T12:48:52,875 copying build/lib/pele_platform/Utilities/Helpers/randomize.py -> build/bdist.linux-armv7l/wheel/pele_platform/Utilities/Helpers 2022-02-14T12:48:52,880 copying build/lib/pele_platform/Utilities/Helpers/plop_launcher.py -> build/bdist.linux-armv7l/wheel/pele_platform/Utilities/Helpers 2022-02-14T12:48:52,885 copying build/lib/pele_platform/Utilities/Helpers/launcher.py -> build/bdist.linux-armv7l/wheel/pele_platform/Utilities/Helpers 2022-02-14T12:48:52,889 copying build/lib/pele_platform/Utilities/Helpers/conda_deployment.py -> build/bdist.linux-armv7l/wheel/pele_platform/Utilities/Helpers 2022-02-14T12:48:52,893 copying build/lib/pele_platform/Utilities/Helpers/system_prep.py -> build/bdist.linux-armv7l/wheel/pele_platform/Utilities/Helpers 2022-02-14T12:48:52,900 copying build/lib/pele_platform/Utilities/Helpers/center_of_mass.py -> build/bdist.linux-armv7l/wheel/pele_platform/Utilities/Helpers 2022-02-14T12:48:52,905 copying build/lib/pele_platform/Utilities/Helpers/interaction_constraints.py -> build/bdist.linux-armv7l/wheel/pele_platform/Utilities/Helpers 2022-02-14T12:48:52,911 copying build/lib/pele_platform/Utilities/Helpers/helpers.py -> build/bdist.linux-armv7l/wheel/pele_platform/Utilities/Helpers 2022-02-14T12:48:52,917 copying build/lib/pele_platform/Utilities/Helpers/water.py -> build/bdist.linux-armv7l/wheel/pele_platform/Utilities/Helpers 2022-02-14T12:48:52,923 copying build/lib/pele_platform/Utilities/Helpers/solventOBCParamsGenerator.py -> build/bdist.linux-armv7l/wheel/pele_platform/Utilities/Helpers 2022-02-14T12:48:52,928 copying build/lib/pele_platform/Utilities/Helpers/__init__.py -> build/bdist.linux-armv7l/wheel/pele_platform/Utilities/Helpers 2022-02-14T12:48:52,932 copying build/lib/pele_platform/Utilities/Helpers/ligand_conformations.py -> build/bdist.linux-armv7l/wheel/pele_platform/Utilities/Helpers 2022-02-14T12:48:52,939 creating build/bdist.linux-armv7l/wheel/pele_platform/Utilities/Helpers/constraints 2022-02-14T12:48:52,942 copying build/lib/pele_platform/Utilities/Helpers/constraints/smiles_constraints.py -> build/bdist.linux-armv7l/wheel/pele_platform/Utilities/Helpers/constraints 2022-02-14T12:48:52,948 copying build/lib/pele_platform/Utilities/Helpers/constraints/__init__.py -> build/bdist.linux-armv7l/wheel/pele_platform/Utilities/Helpers/constraints 2022-02-14T12:48:52,953 copying build/lib/pele_platform/Utilities/Helpers/constraints/alpha_constraints.py -> build/bdist.linux-armv7l/wheel/pele_platform/Utilities/Helpers/constraints 2022-02-14T12:48:52,958 copying build/lib/pele_platform/Utilities/Helpers/calculatePCA4PELE.py -> build/bdist.linux-armv7l/wheel/pele_platform/Utilities/Helpers 2022-02-14T12:48:52,965 copying build/lib/pele_platform/Utilities/Helpers/simulation.py -> build/bdist.linux-armv7l/wheel/pele_platform/Utilities/Helpers 2022-02-14T12:48:52,969 copying build/lib/pele_platform/Utilities/Helpers/missing_residues.py -> build/bdist.linux-armv7l/wheel/pele_platform/Utilities/Helpers 2022-02-14T12:48:52,976 creating build/bdist.linux-armv7l/wheel/pele_platform/Utilities/Parameters 2022-02-14T12:48:52,980 creating build/bdist.linux-armv7l/wheel/pele_platform/Utilities/Parameters/SimulationFolders 2022-02-14T12:48:52,983 copying build/lib/pele_platform/Utilities/Parameters/SimulationFolders/simulation_folders.py -> build/bdist.linux-armv7l/wheel/pele_platform/Utilities/Parameters/SimulationFolders 2022-02-14T12:48:52,989 copying build/lib/pele_platform/Utilities/Parameters/SimulationFolders/__init__.py -> build/bdist.linux-armv7l/wheel/pele_platform/Utilities/Parameters/SimulationFolders 2022-02-14T12:48:52,993 copying build/lib/pele_platform/Utilities/Parameters/parameters.py -> build/bdist.linux-armv7l/wheel/pele_platform/Utilities/Parameters 2022-02-14T12:48:52,1000 creating build/bdist.linux-armv7l/wheel/pele_platform/Utilities/Parameters/SimulationParams 2022-02-14T12:48:53,003 creating build/bdist.linux-armv7l/wheel/pele_platform/Utilities/Parameters/SimulationParams/site_finder 2022-02-14T12:48:53,005 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 2022-02-14T12:48:53,009 copying build/lib/pele_platform/Utilities/Parameters/SimulationParams/site_finder/__init__.py -> build/bdist.linux-armv7l/wheel/pele_platform/Utilities/Parameters/SimulationParams/site_finder 2022-02-14T12:48:53,012 copying build/lib/pele_platform/Utilities/Parameters/SimulationParams/simulation_params.py -> build/bdist.linux-armv7l/wheel/pele_platform/Utilities/Parameters/SimulationParams 2022-02-14T12:48:53,022 creating build/bdist.linux-armv7l/wheel/pele_platform/Utilities/Parameters/SimulationParams/InOutParams 2022-02-14T12:48:53,025 copying build/lib/pele_platform/Utilities/Parameters/SimulationParams/InOutParams/inout_params.py -> build/bdist.linux-armv7l/wheel/pele_platform/Utilities/Parameters/SimulationParams/InOutParams 2022-02-14T12:48:53,030 copying build/lib/pele_platform/Utilities/Parameters/SimulationParams/InOutParams/__init__.py -> build/bdist.linux-armv7l/wheel/pele_platform/Utilities/Parameters/SimulationParams/InOutParams 2022-02-14T12:48:53,036 creating build/bdist.linux-armv7l/wheel/pele_platform/Utilities/Parameters/SimulationParams/PCA 2022-02-14T12:48:53,038 copying build/lib/pele_platform/Utilities/Parameters/SimulationParams/PCA/pca.py -> build/bdist.linux-armv7l/wheel/pele_platform/Utilities/Parameters/SimulationParams/PCA 2022-02-14T12:48:53,042 copying build/lib/pele_platform/Utilities/Parameters/SimulationParams/PCA/__init__.py -> build/bdist.linux-armv7l/wheel/pele_platform/Utilities/Parameters/SimulationParams/PCA 2022-02-14T12:48:53,046 creating build/bdist.linux-armv7l/wheel/pele_platform/Utilities/Parameters/SimulationParams/MSMParams 2022-02-14T12:48:53,048 copying build/lib/pele_platform/Utilities/Parameters/SimulationParams/MSMParams/msm_params.py -> build/bdist.linux-armv7l/wheel/pele_platform/Utilities/Parameters/SimulationParams/MSMParams 2022-02-14T12:48:53,052 copying build/lib/pele_platform/Utilities/Parameters/SimulationParams/MSMParams/__init__.py -> build/bdist.linux-armv7l/wheel/pele_platform/Utilities/Parameters/SimulationParams/MSMParams 2022-02-14T12:48:53,058 creating build/bdist.linux-armv7l/wheel/pele_platform/Utilities/Parameters/SimulationParams/BiasParams 2022-02-14T12:48:53,061 copying build/lib/pele_platform/Utilities/Parameters/SimulationParams/BiasParams/bias_params.py -> build/bdist.linux-armv7l/wheel/pele_platform/Utilities/Parameters/SimulationParams/BiasParams 2022-02-14T12:48:53,066 copying build/lib/pele_platform/Utilities/Parameters/SimulationParams/BiasParams/__init__.py -> build/bdist.linux-armv7l/wheel/pele_platform/Utilities/Parameters/SimulationParams/BiasParams 2022-02-14T12:48:53,071 copying build/lib/pele_platform/Utilities/Parameters/SimulationParams/__init__.py -> build/bdist.linux-armv7l/wheel/pele_platform/Utilities/Parameters/SimulationParams 2022-02-14T12:48:53,076 creating build/bdist.linux-armv7l/wheel/pele_platform/Utilities/Parameters/SimulationParams/GlideParams 2022-02-14T12:48:53,078 copying build/lib/pele_platform/Utilities/Parameters/SimulationParams/GlideParams/__init__.py -> build/bdist.linux-armv7l/wheel/pele_platform/Utilities/Parameters/SimulationParams/GlideParams 2022-02-14T12:48:53,082 copying build/lib/pele_platform/Utilities/Parameters/SimulationParams/GlideParams/glide_params.py -> build/bdist.linux-armv7l/wheel/pele_platform/Utilities/Parameters/SimulationParams/GlideParams 2022-02-14T12:48:53,087 creating build/bdist.linux-armv7l/wheel/pele_platform/Utilities/Parameters/SimulationParams/PPI 2022-02-14T12:48:53,088 copying build/lib/pele_platform/Utilities/Parameters/SimulationParams/PPI/ppi.py -> build/bdist.linux-armv7l/wheel/pele_platform/Utilities/Parameters/SimulationParams/PPI 2022-02-14T12:48:53,093 copying build/lib/pele_platform/Utilities/Parameters/SimulationParams/PPI/__init__.py -> build/bdist.linux-armv7l/wheel/pele_platform/Utilities/Parameters/SimulationParams/PPI 2022-02-14T12:48:53,096 copying build/lib/pele_platform/Utilities/Parameters/__init__.py -> build/bdist.linux-armv7l/wheel/pele_platform/Utilities/Parameters 2022-02-14T12:48:53,101 copying build/lib/pele_platform/Utilities/__init__.py -> build/bdist.linux-armv7l/wheel/pele_platform/Utilities 2022-02-14T12:48:53,107 copying build/lib/pele_platform/plotter.py -> build/bdist.linux-armv7l/wheel/pele_platform 2022-02-14T12:48:53,119 copying build/lib/pele_platform/__init__.py -> build/bdist.linux-armv7l/wheel/pele_platform 2022-02-14T12:48:53,123 creating build/bdist.linux-armv7l/wheel/pele_platform/PPI 2022-02-14T12:48:53,125 copying build/lib/pele_platform/PPI/cluster.py -> build/bdist.linux-armv7l/wheel/pele_platform/PPI 2022-02-14T12:48:53,130 copying build/lib/pele_platform/PPI/simulation_launcher.py -> build/bdist.linux-armv7l/wheel/pele_platform/PPI 2022-02-14T12:48:53,134 copying build/lib/pele_platform/PPI/preparation.py -> build/bdist.linux-armv7l/wheel/pele_platform/PPI 2022-02-14T12:48:53,138 copying build/lib/pele_platform/PPI/main.py -> build/bdist.linux-armv7l/wheel/pele_platform/PPI 2022-02-14T12:48:53,145 copying build/lib/pele_platform/PPI/__init__.py -> build/bdist.linux-armv7l/wheel/pele_platform/PPI 2022-02-14T12:48:53,150 creating build/bdist.linux-armv7l/wheel/pele_platform/Errors 2022-02-14T12:48:53,153 copying build/lib/pele_platform/Errors/__init__.py -> build/bdist.linux-armv7l/wheel/pele_platform/Errors 2022-02-14T12:48:53,158 copying build/lib/pele_platform/Errors/custom_errors.py -> build/bdist.linux-armv7l/wheel/pele_platform/Errors 2022-02-14T12:48:53,161 running install_egg_info 2022-02-14T12:48:53,179 Copying pele_platform.egg-info to build/bdist.linux-armv7l/wheel/pele_platform-1.6.3-py3.5.egg-info 2022-02-14T12:48:53,208 running install_scripts 2022-02-14T12:48:53,455 creating build/bdist.linux-armv7l/wheel/pele_platform-1.6.3.dist-info/WHEEL 2022-02-14T12:49:12,023 Building wheel for pele-platform (setup.py): finished with status 'done' 2022-02-14T12:49:12,236 Created wheel for pele-platform: filename=pele_platform-1.6.3-py3-none-any.whl size=12616672 sha256=47316e9af8f8057589bae4d021414415110bc243274dce4b363cb55b156cd794 2022-02-14T12:49:12,237 Stored in directory: /tmp/pip-ephem-wheel-cache-68yilfrs/wheels/cc/d2/ee/097fbb25662174ca8ce97ea3c771a17593a5387baa68e81973 2022-02-14T12:49:12,306 Successfully built pele-platform 2022-02-14T12:49:14,489 Removed build tracker: '/tmp/pip-req-tracker-n7g_nuds'