Metadata-Version: 2.1
Name: fpop
Version: 0.0.8
Summary: Operators related to first-principles calculation
Home-page: https://github.com/deepmodeling/fpop
Author: Chengqian Zhang
Author-email: 2043899742@qq.com
Classifier: Programming Language :: Python :: 3
Classifier: License :: OSI Approved :: GNU Lesser General Public License v3 (LGPLv3)
Classifier: Operating System :: OS Independent
Provides: fpop
Requires-Python: >=3.7
Description-Content-Type: text/markdown
License-File: LICENSE
Requires-Dist: pydflow
Requires-Dist: lbg
Requires-Dist: dpdata
Requires-Dist: numpy
Requires-Dist: ase
Requires-Dist: dargs

# 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](https://github.com/deepmodeling/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`.
