dflow_refiner
Dflow OP library to integrate multi-calculators for high-throughput molecule screening.
This OP library constructed by dflow OP cutter.
Repository contents
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.github/: Github Actions configurationpublish-on-pypi.yml: automatically deploy git tags to PyPI when version changed
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dflow_refiner/: The main source code of the OP package. -
refiner_gym/: Place to exercise with dflow_refiner.-
unit_test/: unit test for some key components. -
tutorial_VASP/: Tutorial to build a refiner, VASP refiner for example. -
examples/: Examples to use dflow_refiner library.miniAutoSteper/: Simplified version ofAutoSteperconformation_search_test/: Automated conformation search withdflow_refiner
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VERSION: Current version -
.gitignore: Telling git which files to ignore -
LICENSE: License for your OP -
README.md: This file -
pyproject.toml: Python package metadata for registration on PyPI
Installation
pip install pydflow, ase, pandas
pip install dflow-refiner
docker pull franklalalala/py_autorefiner
Contact me
E-mail: 1660810667@qq.com
1 maintainer
Metadata
1 maintainer
Release files for dflow-refiner 0.3.3
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Source distribution (sdist)
| File | Size | Uploaded | Provenance | Actions |
|---|---|---|---|---|
| dflow_refiner-0.3.3.tar.gz | 5.5 kB | Without provenance | Details for dflow_refiner-0.3.3.tar.gz |
Built distribution (wheel)
| File | Interpreter | ABI | Platform | Actions Reset |
|---|---|---|---|---|
| dflow_refiner-0.3.3-py3-none-any.whl | Python 3 | none | any | Details for dflow_refiner-0.3.3-py3-none-any.whl |
Total release size: 12.9 kB
Release files / dflow_refiner-0.3.3.tar.gz
| Download URL | dflow_refiner-0.3.3.tar.gz |
|---|---|
| Size | 5.5 kB |
| Tags | Source |
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SHA-256 checksum How to use checksums |
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No |
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twine/4.0.1 CPython/3.9.13
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Release files / dflow_refiner-0.3.3-py3-none-any.whl
| Download URL | dflow_refiner-0.3.3-py3-none-any.whl |
|---|---|
| Size | 7.5 kB |
| Tags | Python 3 |
|
SHA-256 checksum How to use checksums |
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No |
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twine/4.0.1 CPython/3.9.13
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Security for dflow-refiner 0.3.3
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