XChem Business Knowledge Unit. Service, Client, API, persistent store.
Project description
XChem Business Knowledge Unit. Service, Client, API, persistent store.
Installation
pip install chimpflow chimpflow --version
Model file for xchem-chimp
The model file is saved in:
https://gitlab.diamond.ac.uk/xchem/xchem-chimp-models
This file is too large for github.
For GitHub pytest to find the file in its CI/CD Actions, this file has been uploaded to zenodo:
The tests/conftest.py fetches this file automatically.
Documentation
See https://www.cs.diamond.ac.uk/chimpflow for more detailed documentation.
Building and viewing the documents locally:
git clone git+https://gitlab.diamond.ac.uk/scisoft/bxflow/chimpflow.git cd chimpflow virtualenv /scratch/$USER/venv/chimpflow source /scratch/$USER/venv/chimpflow/bin/activate pip install -e .[dev] make -f .chimpflow/Makefile validate_docs browse to file:///scratch/$USER/venvs/chimpflow/build/html/index.html
Topics for further documentation:
TODO list of improvements
change log
