pandas/numpy version incompatibility

[lliligabriel]

Greetings! Happy new year:) Thank you so so much for your support!

I am running ms2rescore v3.2.0-post 1 on msamanda csv file. DeepLC works fine. It's just

ms2rescore.feature_generators.im2deep // Running IM2Deep for PSMs from run (1/1): `None`...
ms2rescore.__main__ // loop of ufunc does not support argument 0 of type float which has no callable sqrt method
AttributeError: 'float' object has no attribute 'sqrt'

The above exception was the direct cause of the following exception:

Traceback (most recent call last):
  File "some_path/python3.10/site-packages/ms2rescore/__main__.py", line 254, in main
    rescore(configuration=config)
  File some_path/python3.10/site-packages/ms2rescore/core.py", line 94, in rescore
    fgen.add_features(psm_list)
  File "some_path/python3.10/site-packages/ms2rescore/feature_generators/im2deep.py", line 108, in add_features
    psm_list_run_df["ccs_observed"] = im2ccs(
  File "some_path/python3.10/site-packages/im2deep/utils.py", line 102, in im2ccs
    return (SUMMARY_CONSTANT * charge) / (np.sqrt(reduced_mass * (temp + t_diff)) * 1 / reverse_im)
  File "some_path/python3.10/site-packages/pandas/core/generic.py", line 2113, in __array_ufunc__
    return arraylike.array_ufunc(self, ufunc, method, *inputs, **kwargs)
  File "some_path/lib/python3.10/site-packages/pandas/core/arraylike.py", line 402, in array_ufunc
    result = getattr(ufunc, method)(*inputs, **kwargs)
TypeError: loop of ufunc does not support argument 0 of type float which has no callable sqrt method

It seems to be a compatibility problem between numpy 1.26.0 and pandas 2.3.3 in the ms2rescore environment. When trying to resolve this issue, there are more problems surfacing regarding sqlalchemy version which I know you have resolved in ms2pip == 4.1.1. Would you mind adding the pypi deployment of the latest version to more conveniently resolve these incompatibilities, if this is the way to go? Thank you so much!