Automated refinement procedure integrating multi-calculators for high-throughput molecular screening.
Project description
dflow_refiner
Dflow OP for properly integrating multi-calculators.
This OP is the default output of the dflow OP cutter, intended to help developers get started with their dflow OPs.
Repository contents
.github/
: Github Actions configurationci.yml
: runs tests at every new commitpublish-on-pypi.yml
: automatically deploy git tags to PyPI - just generate a PyPI API token for your PyPI account and add it to thePYPI_API_TOKEN
secret of your github repositorypublish-on-dockerhub.yml
: automatically build docker image and push to Docker Hub - just add theDOCKER_USERNAME
andDOCKER_PASSWORD
secrets of your github repository
refiner/
: The main source code of the OP packageexamples/
: An example of how to submit a workflow using this OPtests/
: Basic regression tests using the pytest framework.VERSION
: Current versionDockerfile
: Dockerfile for building docker image.gitignore
: Telling git which files to ignoreLICENSE
: License for your OPREADME.md
: This filepyproject.toml
: Python package metadata for registration on PyPI
Installation
pip install pydflow, ase, pandas
pip install dflow_refiner
docker pull franklalalala/py_autorefiner
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