Incompatibility with OpenFF

[raimis]

I'm trying to reproduce the training, but createSpiceDataset.py fails. It seems like an OpenFF incompatibility:

$ python createSpiceDataset.py 
Warning: Unable to load toolkit 'OpenEye Toolkit'. The Open Force Field Toolkit does not require the OpenEye Toolkits, and can use RDKit/AmberTools instead. However, if you have a valid license for the OpenEye Toolkits, consider installing them for faster performance and additional file format support: https://docs.eyesopen.com/toolkits/python/quickstart-python/linuxosx.html OpenEye offers free Toolkit licenses for academics: https://www.eyesopen.com/academic-licensing
[2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 60, 79, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 96]
2
Traceback (most recent call last):
  File "/home/raimis/train-spice-2/spice-models.git/five-et/createSpiceDataset.py", line 43, in <module>
    molTypes = [typeDict[(atom.element.symbol, atom.formal_charge/elementary_charge)] for atom in mol.atoms]
  File "/home/raimis/train-spice-2/spice-models.git/five-et/createSpiceDataset.py", line 43, in <listcomp>
    molTypes = [typeDict[(atom.element.symbol, atom.formal_charge/elementary_charge)] for atom in mol.atoms]
AttributeError: 'Atom' object has no attribute 'element'

I'm using these OpenFF packages:

$ conda list | grep openff
openff-amber-ff-ports     0.0.3              pyh6c4a22f_0    conda-forge
openff-forcefields        2.0.0              pyh6c4a22f_0    conda-forge
openff-interchange        0.2.1              pyhd8ed1ab_0    conda-forge
openff-interchange-base   0.2.1              pyhd8ed1ab_0    conda-forge
openff-toolkit            0.11.0             pyhd8ed1ab_1    conda-forge
openff-toolkit-base       0.11.0             pyhd8ed1ab_1    conda-forge
openff-units              0.1.7              pyh6c4a22f_1    conda-forge
openff-utilities          0.1.5              pyh6c4a22f_0    conda-forge

[jchodera]

The 0.11.0 openff-toolkit release introduced some API-breaking changes. (This happens thankfully less than once a year.)

For now, you can pin openff-toolkit<0.11 and it should work.

This is another reason we really need something like a conda-forge environment.yml to automate the creation of a working reproducible environment.