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GunnerLab / Stable-MCCE

Stable version of MCCE.
MIT License
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Scipy needed #281

Closed CatChenal closed 5 months ago

CatChenal commented 5 months ago

As per error message:

(base) cchenal@isis:~/projects/mcce_benchmarks/clean_pdbs/1I0E$ tail run.log
Traceback (most recent call last):
  File "/home/mcce/Stable-MCCE/bin/step3.py", line 43, in <module>
    from vdw_pw import *
  File "/data/home/mcce/Stable-MCCE/bin/vdw_pw.py", line 7, in <module>
    from pdbio import *
  File "/data/home/mcce/Stable-MCCE/bin/pdbio.py", line 9, in <module>
    from scipy.sparse import lil_matrix
ModuleNotFoundError: No module named 'scipy'
CatChenal commented 5 months ago

This is not a MCCE bug per se, rather a packaging bug: the conda package is missing python requirements. The benchmarking app has scipy as a requirement for this reason.