Goodman-lab / DP5

Python workflow for DP5 and DP4 analysis of organic molecules
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Streamline Molecular Mechanics #84

Closed ruslankotl closed 4 months ago

ruslankotl commented 1 year ago

Minor refactoring of molecular mechanics packages.

dp5.Tinker and dp.5MacroModel now have common SetupMM (ex SetupTinker, SetupMacromodel), RunMM(ex RunTinker, RunMacromodel), and ReadConformers methods.

Removed explicit imports of dp5.Tinker and dp5.Macromodel, which are now imported using ImportMM function in PyDP4.py similar to ImportDFT.