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RMG-Py v2.2.1
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@mliu49 mliu49 released this 23 Jul 23:56
· 3284 commits to main since this release
2.2.1
3f3703a

This release is minor patch which fixes a number of issues discovered after 2.2.0.

  • Collision limit checking:

    • RMG will now output a list of collision limit violations for the generated model

  • Fixes:

    • Ambiguous chemical formulas in SMILES lookup leading to incorrect SMILES generation
    • Fixed issue with reading geometries from QChem output files
    • React flags for reaction filter were not properly updated on each iteration
    • Fixed issue with inconsistent symmetry number calculation
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