reading tprs

[jmbuhr]

https://userguide.mdanalysis.org/stable/formats/reference/tpr.html#supported-versions

[ehhartmann]

maybe this works for hat-naive but not for the proper hat reaction plugin because the files contain different information and are parsed differently in mda

[jmbuhr]

true, so we need to use mda directly from github. We can pin it to a specific commit on their default branch for our own dev dependencies in requirements.txt. Note though, that this will not work for KIMMDY's actual dependencies in setup.cfg, because PyPi doesn't allow that (https://setuptools.pypa.io/en/latest/userguide/dependency_management.html#direct-url-dependencies)

[jmbuhr]

This also means the HAT plugin can not make its way onto pypi until mda has had a new release on pypi