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Implemented new features in the ligand dissociation module(s) #9

Merged
merged 15 commits into from
Jul 17, 2019
Merged

Implemented new features in the ligand dissociation module(s) #9

merged 15 commits into from
Jul 17, 2019

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@BvB93 BvB93 commented Jul 17, 2019 •
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Implemented many features discussed in #1:

  • Implement the construction of XYn when n != 2.
  • Allow X to be a molecule and not just an atom.
  • Use radial distribution functions to determine whether or not X is located on the surface.~~
  • Provide users the ability to perform a XYn search based on core atoms (X) rather than ligand(Y).
  • Ligand Dissociation Energies Workflow with restart features.

@BvB93 BvB93 added the enhancement New feature or request label Jul 17, 2019
@BvB93 BvB93 self-assigned this Jul 17, 2019
@BvB93 BvB93 changed the title Added automatic restart features Implemented new features to the ligand dissociation module(s) Jul 17, 2019
@BvB93 BvB93 changed the title Implemented new features to the ligand dissociation module(s) Implemented new features in the ligand dissociation module(s) Jul 17, 2019
@BvB93 BvB93 merged commit 35cee59 into master Jul 17, 2019
@BvB93 BvB93 mentioned this pull request Jul 17, 2019
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