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
Project details
Download files
Download the file for your platform. If you're not sure which to choose, learn more about installing packages.
Source Distribution
dflow_refiner-0.2.1.tar.gz
(32.4 kB
view hashes)
Built Distribution
Close
Hashes for dflow_refiner-0.2.1-py3-none-any.whl
Algorithm | Hash digest | |
---|---|---|
SHA256 | 18452fd15cfd9adc5e70f5f8e96480931efee9113a2cba884b73abf41b351ba3 |
|
MD5 | 88144f6f830a0e5528d3c2a0f92b4c96 |
|
BLAKE2b-256 | 45658f74c612b656d92f88a124c9ec5997bc8b2971262f535bfe38cf4b08cb11 |