GunnerLab / Stable-MCCE

Stable version of MCCE.
MIT License
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Packaged Stable-MCCE is missing required 'scipy' #283

Open CatChenal opened 4 months ago

CatChenal commented 4 months ago

Missing scipy requirement is source of cron failure, re: MCCE_Benchmarking Issue #38:

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'

Ideally, Stable-MCCE and MCCE_Benchmarking should be installed in the same conda env. However, mcce would still fail due to Issue #282 even though scipy would be found via MCCE_Benchmarking (where scipy was expressively added to remedy its absence in packaged Stable_MCCE).

Perhaps this SO post could help.