dflow_refiner

Dflow OP library to integrate multi-calculators for high-throughput molecule screening.

This OP library constructed by dflow OP cutter.

Repository contents

• .github/: Github Actions configuration

  • publish-on-pypi.yml: automatically deploy git tags to PyPI when version changed

• 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 of AutoSteper
    • conformation_search_test/: Automated conformation search with dflow_refiner

• 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: [email protected]