search

luancarvalhomartins / PyAutoFEP

PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods
163 stars 76 forks source link

`analyze_results.py` Segmentation fault #110

Open xy21hb opened 1 year ago

xy21hb commented 1 year ago

analyze_results.py --input tutorial1.tgz --units kcal --output_uncompress_directory tutorial_results --center_molecule=FXR_12 /share1-100G/dump/PyAutoFEP-master/docs/tutorial01/tutorial1/../../../analyze_results.py:1365: DeprecationWarning: distutils Version classes are deprecated. Use packaging.version instead. if version_fn(alchemlyb_version) != version_fn('0.3.0') and version_fn(alchemlyb_version) < version_fn('0.6.0'): All available analysis will be run Segmentation fault (core dumped)

luancarvalhomartins commented 1 year ago

Note that the warning has nothing to do with the SegFault.

Segfaults are likely problems with some of the libraries that analyze_results.py import. Would you mind rerunning with -vvvv to help tracking the issuw?