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xiaoruiDong / RDMC

Reaction Data and Molecular Conformers (RDMC) is a package dealing with reactions, molecules, conformers, majorly in 3D.
https://xiaoruidong.github.io/RDMC/
MIT License
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Allow optimize well conformers and fix some bugs #45

Closed shihchengli closed 1 year ago

shihchengli commented 1 year ago

Description

Add some modules to allow the stable species workflow. Those new modules are basically very similar to the modules related to TS. In addition to adding this new workflow, some bugs are also fixed in this PR. To be more specific, the changes are listed below:

  1. For conformer sampling, the conformers with KeepIDs as False were also be sampled. This is fixed.
  2. 2-D heat plots are saved without closing figure windows. It would occupy some rem in the process, so those figure windows are closed now.