GunnerLab / Stable-MCCE

Stable version of MCCE.
MIT License
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Allow non-standard head3.lst path in ms_analysis.py #261

Closed CatChenal closed 10 months ago

CatChenal commented 10 months ago

Tests:

PREREQUISITE: A conda environment for mcce exists and is activated.

  1. Running test_ms_analysis.py in a mcce output folder:

    $ test_ms_analysis.py head3.lst
    >>> len(msa.conformers) = 1673
    >>> len(new_conformers) = 1673
  2. Running test_ms_analysis.py outside a mcce output folder:

    $ cd ~/
    $ test_ms_analysis.py projects/mcce_data/head3.lst
    >>> len(msa.conformers) = 0
    >>> len(new_conformers) = 1673