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grimme-lab / MindlessGen

Mindless molecule generator in a Python package.
Apache License 2.0
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Example molecule for `test_iterative_optimization` in `test_refinement.py` broken #30

Closed marcelmbn closed 6 days ago

marcelmbn commented 1 week ago

GFN2-xTB geometry optimization of example molecule used in test_iterative_optimization in test_refinement.py works (optimizes successfully) on GCC-14 @ macOS-14.6.1 but not on ifort @ ubuntu-22.04.

marcelmbn commented 1 week ago

Related to issue https://github.com/grimme-lab/xtb/issues/1099. Thus, the origin of this problem is not really a MindlessGen issue but an xtb inconsistency which is definitely not desired.

marcelmbn commented 6 days ago

Has been resolved by the changes/problems discussed in https://github.com/grimme-lab/xtb/pull/1102 and https://github.com/grimme-lab/xtb/issues/1099.