Pin further Chemformer dependencies to avoid torch reinstallation (#…

…108)

Recently, the CI stopped working, as `pip`-installing `syntheseus[all]`
started triggering a reinstallation of `torch`, despite the fact that we
explicitly set up the right version of `torch` in the base environment.
This was caused by `torchmetrics` having been recently updated to 1.6.0;
despite the fact that `syntheseus-chemformer` pins `pytorch-lightning`,
the latter seemingly doesn't pin `torchmetrics`, as we started getting
the new version after it was released, which in turn is not compatible
with the version of `torch` we use, prompting a reinstallation, and
causing other dependencies to end up in a broken state. Solution here is
to pin `torchmetrics` inside the `syntheseus-chemformer` package.

CHANGELOG.md

@@ -20,6 +20,7 @@ and the project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0.
 
 ### Fixed
 
+- Pin further Chemformer dependencies to avoid `torch` reinstallation ([#108](https://github.com/microsoft/syntheseus/pull/108)) ([@kmaziarz])
 - Shift the `pandas` dependency to the external model packages ([#94](https://github.com/microsoft/syntheseus/pull/94)) ([@kmaziarz])
 - Fix constructor arguments in `ParallelReactionModel` ([#96](https://github.com/microsoft/syntheseus/pull/96)) ([@kmaziarz])
 

pyproject.toml

@@ -35,7 +35,7 @@ dev = [
   "pytest-cov",
   "pre-commit"
 ]
-chemformer = ["syntheseus-chemformer==0.1.1"]
+chemformer = ["syntheseus-chemformer==0.2.0"]
 graph2edits = ["syntheseus-graph2edits==0.2.0"]
 local-retro = ["syntheseus-local-retro==0.5.0"]
 megan = ["syntheseus-megan==0.1.0"]