Dflow OP library to integrate multi-calculators for high-throughput molecule screening.
Project description
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 configurationpublish-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 ofAutoSteper
conformation_search_test/
: Automated conformation search withdflow_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: 1660810667@qq.com
Project details
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