dflow-refiner 0.1.3

Automated refinement procedure integrating multi-calculators for high-throughput molecular screening.

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 configuration
  • ci.yml: runs tests at every new commit
  • publish-on-pypi.yml: automatically deploy git tags to PyPI - just generate a PyPI API token for your PyPI account and add it to the PYPI_API_TOKEN secret of your github repository
  • publish-on-dockerhub.yml: automatically build docker image and push to Docker Hub - just add the DOCKER_USERNAME and DOCKER_PASSWORD secrets of your github repository
• refiner/: The main source code of the OP package
• examples/: An example of how to submit a workflow using this OP
• tests/: Basic regression tests using the pytest framework.
• VERSION: Current version
• Dockerfile: Dockerfile for building docker image
• .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