Chemistry functions for Reinvent
Project description
Introduction
This package contains the chemistry functions for REINVENT.
Installation
To install in REINVENT's environment either install from repo or use pip install reinvent-chemistry for the latest
official release.
Developing
Setup environment
You can use Conda to create an environment with all the necessary packages installed.
$ conda env create -f reinvent_chemistry
[...]
$ conda activate reinvent_chemistry
Run tests
The tests use the unittest package testing framework; you can run the tests, located in the
unittest_reinvent directory, by running
$ python main_test.py
Building
- Building:
python setup.py sdist bdist_wheel - Upload build to test:
python -m twine upload --repository testpypi dist/* - Upload build:
python -m twine upload dist/*
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