Circular import error with example script

[marcelmbn]

Problem

After either installing espaloma_charge via pip or conda-forge, I receive an ImportError when executing the example script below:

from rdkit import Chem
from espaloma_charge import charge
molecule = Chem.MolFromSmiles("N#N")

The error I receive is the following:

Traceback (most recent call last):
  File "/home/marcel/source_rest/espaloma-charge/espaloma_charge.py", line 2, in <module>
    from espaloma_charge import charge
  File "/home/marcel/source_rest/espaloma-charge/espaloma_charge.py", line 2, in <module>
    from espaloma_charge import charge
ImportError: cannot import name 'charge' from partially initialized module 'espaloma_charge' (most likely due to a circular import) (/home/marcel/source_rest/espaloma-charge/espaloma_charge.py)

Is there something I forgot or done wrong during installation?

Installation

In two distinct attempts into empty/new environments, I installed espaloma_charge as follows (with the same result as described above):

$ mamba create -n espaloma -c conda-forge espaloma_charge

# First create a conda env with mamba, conda, or micromamba
$ mamba create -n espaloma -c conda-forge dgl==1.1.2 pip python
$ mamba activate espaloma
$ pip install espaloma_charge

Side information

Interestingly, the CLI is working, i.e. I can obtain charges for benzene when executing:

espaloma_charge -i benzene.mol2 -o in.crg