Add CP2K Support - Githubissues

popelier-group / ichor

Computational Chemistry Data Management Library for Machine Learning Force Field Development

https://ichor.readthedocs.io/

MIT License

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Add CP2K Support #17

Closed MattBurn closed 1 year ago

MattBurn commented 4 years ago

Implement an interface to run a CP2K simulation, best scenario would be to have an AIMD agnostic

[ ] Take in an input structure and convert to a format that can be inputted to CP2K
[ ] Write a CP2K input input file where certain parameters can be set in the config file ie. temp., LoT, thermostat
[ ] Write a CommandLine interface for submission script so that this can be submitted as a job to a cluster

Future work could be done to integrate this with Auto Run