Closed Yoshanuikabundi closed 4 months ago
Oof ... I had no idea. Thanks for finding this!
I have the band-aided in https://github.com/conda-forge/openff-interchange-feedstock/pull/78
If there's value in having a wider back-compatibility window, a try
/except AttributeError
falling back to a more tedious set of get_thermo
s should do the trick
Description
It looks like Interchange uses a LAMMPS method called
last_thermo
, which was introduced in LAMMPS 2023.06.15 and released on Conda Forge in 2023.08.02. This can cause a solved environment to crash. I stumbled on this when updating the workshop environment, but I've managed to remove a package that was forcing old versions of LAMMPS to be installed so it's all good.I think it could be worth having Interchange constrain LAMMPS to
>=2023.06.15
or>=2023.08.02
, but doing this for all versions of Interchange would be a pain and doing it for only recent versions will just mean that environments that require old LAMMPS would also get old (and incompatible) Interchange. So maybe the pin should be introduced at 0.4.0 or something.Reproduction
test.py:
Output
Software versions
conda list
?micromamba list