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vasp-dev / py4vasp

Python interface for VASP
https://vasp.at/py4vasp/latest/
Apache License 2.0
78 stars 20 forks source link

Questions about future plans #171

Open Leo3701 opened 2 weeks ago

Leo3701 commented 2 weeks ago

Hi everyone. In the long term plans for py4vasp, it is possible to add functionality to help generate input files such as INCAR, KPOINTS... It would be great to use only the python interface for pre- and post-processing of vasp calculations!

martin-schlipf commented 2 weeks ago

Good that you bring it up. We are in discussions how to implement such a feature, perhaps you can add your perspective. There are two possible use cases for accessing input files. One is to set the input before a calculation is started, the other is inspecting the setup of a completed calculation. What kind of interface would you like for these two use cases? We considered

calculation.INCAR
calculation.input.INCAR
calculation.setup.INCAR

Would you prefer to have both use cases under the same interface or would you prefer two different ones?

Leo3701 commented 2 weeks ago

I think it's better to separate it so that one function can be used to control parameters such as INCAR, KPOINTS, etc., and for checking after the calculation is done another different function can be used. I'm looking forward to being able to do my VASP calculations using only the python interface, and I think this will be especially helpful to many vasp users, both beginners and skilled ones!