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RMG-Py v2.1.9
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@mliu49 mliu49 released this 15 May 22:40
· 3610 commits to main since this release
2.1.9
73f223d

  • Cantherm:

    • Atom counts are no longer necessary in input files and are automatically determined from geometries
    • Custom atom energies can now be specified in input files
    • Removed atom energies for a few ambiguous model chemistries
    • Add atom energies for B3LYP/6-311+g(3df,2p)

  • Changes:

    • Refactored molecule.parser and molecule.generator modules into molecule.converter and molecule.translator to improve code organization
    • SMILES generation now outputs canonical SMILES
    • Molecule.sortAtoms method restored for deterministic atom order
    • PDep reactions which match an existing library reaction are no longer added to the model

  • Fixes:

    • Fix issue with reaction filter initiation when using seed mechanisms
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