AttributeError: Neither Quantity object nor its magnitude has attribute 'value_in_unit'

[pmorerio]

Hello,
thank for your great project and for sharing it.

I am trying to process the dataset and I get the following error at line
https://github.com/choderalab/refit-espaloma/blob/3cd067dff15705ec21db3486a729c51e775f6c9d/openff-default/01-create-dataset/script/getgraph_hdf5.py#L41C31-L41C31

AttributeError: Neither Quantity object nor its magnitude ([-0.39356641  0.21017327  0.07214046  0.0592334   0.0592334   0.11263118
  0.06580188 -0.34651846  0.12482916  0.0667118  -0.30928986  0.1285253
  0.067798   -0.38553921  0.21082074  0.16681495  0.08811324 -0.26960329
  0.3512127  -0.24550466 -0.17608724  0.13016322 -0.38348353  0.15774996
  0.15774996 -0.0031005   0.06773816  0.01510226  0.08220104  0.26792246
 -0.75611123 -0.27631777 -0.31557541  0.08424206  0.06006785  0.06006785
  0.11341671  0.0658284  -0.34649272  0.12485553  0.06671223 -0.30928941
  0.12852447  0.067798   -0.38553921  0.21082074  0.16674677  0.088112
 -0.27115692  0.33003539 -0.24769285 -0.27393269  0.17468578  0.25296493
 -0.26941576  0.01993044  0.06967396  0.01685234  0.08226606  0.26792246
 -0.75611123 -0.27631777 -0.31557586  0.08421528  0.06006742  0.06006742
  0.11262143  0.06580153 -0.34652057  0.11281356  0.06586736 -0.38741949
  0.21072221  0.12772983  0.06777097 -0.3855668   0.2108202   0.16671936
  0.08811155 -0.27115738  0.33003539 -0.24769285 -0.27393269  0.17468578
  0.25296493 -0.26941576  0.01993044  0.06967396  0.01685234  0.08226606]) has attribute 'value_in_unit'

Looks like the partial_charges attribute is a Quantity object, but no method value_in_unit is actually found.

I appreciate any help.

Best,
P.

[kntkb]

Thanks your interest. I think this is related to this issue.

Can you confirm your openff-toolkit version? Also, I recently updated the conda environment file. Some packages could not be properly installed with pip.

[pmorerio]

Thank you very much, the issue you linked provides a working solution.
I added .to_openmm() to the quantity:

charges = offmol.partial_charges.to_openmm().value_in_unit(esp.units.CHARGE_UNIT)

Also I found that this workaround could also be used since units are the same for charge (correct me if I am wrong)

charges = offmol.partial_charges.magnitude #esp charge units are the same: openmm.unit.elementary_charge