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.
1 maintainer
Metadata
1 maintainer
Release files for fpop 0.0.8
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Source distribution (sdist)
| File | Size | Uploaded | Provenance | Actions |
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Built distribution (wheel)
| File | Interpreter | ABI | Platform | Actions Reset |
|---|---|---|---|---|
| fpop-0.0.8-py3-none-any.whl | Python 3 | none | any | Details for fpop-0.0.8-py3-none-any.whl |
Total release size: 64.1 kB
Release files / fpop-0.0.8.tar.gz
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| Size | 26.0 kB |
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Release files / fpop-0.0.8-py3-none-any.whl
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| Size | 38.1 kB |
| Tags | Python 3 |
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