Fix `test_iterative_optimization`

grimme-lab / MindlessGen

Mindless molecule generator in a Python package.

Apache License 2.0

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Closed marcelmbn closed 2 months ago

marcelmbn commented 2 months ago

previously used molecule for the fragmentation test led to different results depending on the xtb version (compiler-dependent...?)
read_mol_from_file obtained more functionality by reading name.CHRG and name.UHF files for returning a full Molecule object