aiida-QECpWorkChain

PyPI

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.

Versions collected1

Direct dependencies0From release 0.2.0a0

Last observed21 Oct, 11:00 UTC

README

Version 0.2.0a0 documentation

aiida-QECpWorkChain

Car-Parrinello Work Chain. This code was used to perform the simulation work of this PhD thesis

Usage

setup your aiida postgresql database, rabbitmq, and AiiDA. This can be done following the official documentation
install the package via pip install .
setup aiida-quantumespresso by configuring the remote computers and the remote code (cp.x and pw.x) as described in the official documentation. Load the pseudopotential in the database
as a starting point you can have a look at the example in examples/example1.py, and change it according to your need. In particular you will need to modify the remote computer configuration and the pseudopotential family, and of course the starting configuration.

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Versions 1

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Version	Published	Direct dependencies	Open version
0.2.0a0	5 Apr 2023	0

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rikigigi/aiida-qecpworkchain

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package:b33bd988e73583a5f5295c57f03b4d674660c3954bd994966ea96fbf1c189473