martimunicoy / peleffy

The peleffy (PELE Force Field Yielder) is a Python package that builds PELE-compatible force field templates.

Home Page:https://martimunicoy.github.io/peleffy

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Missing charge module in conda package

cescgina opened this issue · comments

After installing the package using conda, the charge module is missing. Full traceback running the main module as shown in the documentation:

Traceback (most recent call last):
  File "/home/jgilaber/anaconda3/envs/offpele_env/lib/python3.7/runpy.py", line 193, in _run_module_as_main
    "__main__", mod_spec)
  File "/home/jgilaber/anaconda3/envs/offpele_env/lib/python3.7/runpy.py", line 85, in _run_code
    exec(code, run_globals)
  File "/home/jgilaber/anaconda3/envs/offpele_env/lib/python3.7/site-packages/offpele/main.py", line 277, in <module>
    main()
  File "/home/jgilaber/anaconda3/envs/offpele_env/lib/python3.7/site-packages/offpele/main.py", line 273, in main
    args.output, args.with_solvent, args.as_datalocal)
  File "/home/jgilaber/anaconda3/envs/offpele_env/lib/python3.7/site-packages/offpele/main.py", line 209, in run_offpele
    from offpele.topology import Molecule
  File "/home/jgilaber/anaconda3/envs/offpele_env/lib/python3.7/site-packages/offpele/topology/__init__.py", line 2, in <module>
    from .molecule import Atom, Molecule
  File "/home/jgilaber/anaconda3/envs/offpele_env/lib/python3.7/site-packages/offpele/topology/molecule.py", line 13, in <module>
    from offpele.charge import (Am1bccCalculator, GasteigerCalculator,
ModuleNotFoundError: No module named 'offpele.charge'

Version is 0.3.1, I checked in the installation folder and the charge subfolder was not installed