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@mgt16-LANL mgt16-LANL released this 06 Jul 13:21
· 9 commits to main since this release
architector-0.0.10
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Release includes several additions in functionality and a couple typo/bug fixes

New functionality:

  • Ability to label ligType as "haptic" or "sandwich" instead of just "sandwich"
  • User-level control of CREST command line options from input "parameters" dictionary
  • Handling of non-metal (e.g. Po, As, Sb ...) treatment as metal centers

Bug Fixes/Typos:

  • More documentation to Debugging_Guide.ipynb clarifying n_symmetries vs. n_conformers and fix previous incorrect statements.
  • Add "benzene" to io_ptable.ligands_dict and fix benzene SMILES typos.
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