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Releases: molssi-seamm/geometry_analysis_step

Fixing development issues and documentation

14 Jan 16:24
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Mainly changes to the internal workflows for continuous integration.
Upgrade the documentation to correspond to changes in the MolSSI theme, mostly not visible to users.

Initial release

08 Jan 22:21
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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!)