Operators related to first-principles calculation
Project description
fpop
fp stands for first-principles calculation and op stands for operators. The abbreviation fpop stands for operators related to first-principles calculation.This project is based on dflow which is a Python framework for constructing scientific computing workflows (e.g. concurrent learning workflows) employing Argo Workflows as the workflow engine.
Installation
pip install fpop
Develop Guide
If you want to support a new first-principles computing software in fpop, you can refer to the writeup of fpop/vasp.py and fpop/abacus.py.
Specifically, you need to rewrite the abstract method prep_task of class PrepFp, and rewrite run_task and input_files(if needed) methods of class RunFp.
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