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peteboyd / lammps_interface

automatic generation of LAMMPS input files for molecular dynamics simulations of MOFs
MIT License
125 stars 63 forks source link

add pypi publish workflow #37

Closed ltalirz closed 4 years ago

ltalirz commented 4 years ago

add github actions workflow for automatic pypi release (when pushing a git tag of the form "v1.2.0"

ltalirz commented 4 years ago

Hi @peteboyd - this PR adds a github action workflow for automatically pushing new git tags (e.g. v1.2.2) as releases to pypi, making new releases easier.

It does require some action from your side, though: you need to create a pypi API token for the lammps_interface pypi distribution and set it as the "pypi_token" secret on the github repo (or make me a maintainer of the repo; currently I don't have the rights to do it).

P.S. By the way, my offer still stands to add a couple of tests if you send me a few CIF files as well as the expected output.