search

graeter-group / kimmdy

Reactive MD pipeline for GROMACS using Kinetic Monte Carlo / Molecular Dynamics (KIMMDY)
https://graeter-group.github.io/kimmdy/
GNU General Public License v3.0
8 stars 1 forks source link

add [plugins] extra to install not just kimmdy but also the bundled reaction plugins via setup.cfg #150

Closed jmbuhr closed 1 year ago

jmbuhr commented 1 year ago

Ideally we would want people be able to install not just kimmdy but also the bundled reaction plugins, e.g. with

pip install git+https://github.com/hits-mbm-dev/kimmdy.git#egg=kimmdy[plugins]

or 

pip install kimmdy[plugins]

There is a field in setup.cfg (https://setuptools.pypa.io/en/latest/userguide/declarative_config.html#configuring-setup-using-setup-cfg-files) named [options.extras_require] that allows for the syntax shown above to install additional requirements, but I havn't figured out how to make those additional optional requirements be packages in the very same repo.

Does anyone know how this works?

jmbuhr commented 1 year ago

implemented by https://github.com/hits-mbm-dev/kimmdy/pull/153