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madreher / LammpsInputBuilder

LammpsInputBuilder (or LIB) is a Python library designed to generate Lammps inputs from a molecular model, a forcefield, and a high-level definition of a simulation workflow.
MIT License
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Packaging #23

Closed madreher closed 1 week ago

madreher commented 1 week ago

Add configuration files and workflow pipline to generate a python package and upload it to test pypi. If successful, will be extended to upload to main PyPi as well in a second workflow.

github-actions[bot] commented 1 week ago

Coverage report

This PR does not seem to contain any modification to coverable code.