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Initial release
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@paulsaxe paulsaxe released this 08 Jan 22:21
· 20 commits to main since this release
2023.1.8
b21bb0e

Initial release providing the following:

  • Generating lists of all valence terms – bonds, angles, dihedrals, and out-of-planes – plus their value for the current structure. This functionality relies on the description of the bonds in the structure.
  • Creating lists of terms and their values as specified in the input. Note that in this case the atoms do not need to be connected by bonds in the structure.
  • Printing the tables of results to the output.
  • Outputing the data to one or more tables.
  • Storing the data in the internal SEAMM database. (Coming soon!)
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