https://github.com/deepmodeling/fpop

https://github.com/deepmodeling/fpop

Last synced: 2 months ago
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• Host: GitHub
• URL: https://github.com/deepmodeling/fpop
• Owner: deepmodeling
• License: lgpl-3.0
• Created: 2023-02-10T03:16:47.000Z (almost 2 years ago)
• Default Branch: master
• Last Pushed: 2024-07-01T09:11:36.000Z (6 months ago)
• Last Synced: 2024-10-01T19:39:31.112Z (3 months ago)
• Language: Python
• Size: 285 KB
• Stars: 2
• Watchers: 9
• Forks: 11
• Open Issues: 8
• Metadata Files:
  • Readme: README.md
  • License: LICENSE

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README

        
# 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`.