aiida-QECpWorkChain
Car-Parrinello Work Chain with Quantum Espresso. This workchain does a full CP simulation, from the choice of the electronic mass and the timestep, to the choice of the best parallelization options, …
Installation
In a virtualenv (see these instructions if you need to create one):
pip3 install aiida-qecpworkchain
Releases
| Version | Released | Bullseye Python 3.9 |
Bookworm Python 3.11 |
Files |
|---|---|---|---|---|
| 0.2.0a0 pre-release | 2023-04-05 | |||
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