AiiDA plugin package "aiida-QECpWorkChain"
Short description: 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, and then it does the NPT equilibration and a final NVE simulation at the prescribed P and T. Automates as much as possible.
How to install:
pip install git+https://github.com/rikigigi/aiida-QECpWorkChain
Source code: Go to the source code repository
Documentation: No documentation provided by the package author
Author(s): Riccardo Bertossa
How to use from python:
Most recent version: 0.1.0a0
Plugins provided by the packageWorkflows 1
WorkChains and work functions (aiida.workflows)