Colab showcase notebook is currently giving an error

[hannahbaumann]

The showcase notebook hasn't been updated to the newest OpenFE release.

Additionally, running the showcase notebook in google colab is giving me following numpy error.

import locale
locale.getpreferredencoding = lambda _: 'UTF-8'  # hack for google colab, not needed for local execution
from openfe import SmallMoleculeComponent

# Load ligands using RDKit
ligands_sdf = Chem.SDMolSupplier('inputs/tyk2_ligands.sdf', removeHs=False)

# Now pass these to form a list of Molecules
ligand_mols = [SmallMoleculeComponent(sdf) for sdf in ligands_sdf]
---------------------------------------------------------------------------
AttributeError                            Traceback (most recent call last)
[<ipython-input-11-00f731212e82>](https://localhost:8080/#) in <cell line: 0>()
      1 import locale
      2 locale.getpreferredencoding = lambda _: 'UTF-8'  # hack for google colab, not needed for local execution
----> 3 from openfe import SmallMoleculeComponent
      4 
      5 # Load ligands using RDKit

15 frames
[/usr/local/lib/python3.11/dist-packages/numpy/__init__.py](https://localhost:8080/#) in __getattr__(attr)
    408             return char.chararray
    409 
--> 410         raise AttributeError("module {!r} has no attribute "
    411                              "{!r}".format(__name__, attr))
    412 

AttributeError: module 'numpy' has no attribute 'cumproduct'

[IAlibay]

This seems to be a numpy 2.0 issue, I know that it was migrated to np.cumprod, and that np.cumproduct is not available anymore.

That being said, wasn't numpy 2.0 incompatible with openmmtools? Should we just pin for now?

[IAlibay]

Relevant openmmtools issue for numpy 2.0: choderalab/openmmtools#772

[atravitz]

conda-incubator/condacolab#70

[atravitz]

resolved by #204