When running simprepper with the default ligand force field (espaloma), the preparation fails with a long traceback that ultimately originates from an OpenFF dependency:
ModuleNotFoundError: No module named 'pkg_resources'
The error occurs during ligand parameterization with Espaloma.
From a quick search, it appears that pkg_resources is no longer included/exposed in recent setuptools releases (>=82), while parts of the OpenFF/Espaloma dependency chain still rely on it. I have the setuptools 82.0.1 version.
Downgrading setuptools to an older version appears to resolve the issue.
It may be worth to specify a compatible version of setuptools in the README.md.
@Clownshift what is your version of setuptools? Do you encounter the same problem?
When running simprepper with the default ligand force field (
espaloma), the preparation fails with a long traceback that ultimately originates from an OpenFF dependency:ModuleNotFoundError: No module named 'pkg_resources'The error occurs during ligand parameterization with Espaloma.
From a quick search, it appears that
pkg_resourcesis no longer included/exposed in recentsetuptoolsreleases (>=82), while parts of the OpenFF/Espaloma dependency chain still rely on it. I have thesetuptools 82.0.1version.Downgrading
setuptoolsto an older version appears to resolve the issue.It may be worth to specify a compatible version of
setuptoolsin theREADME.md.@Clownshift what is your version of
setuptools? Do you encounter the same problem?