Code

Psi4 Integration#153

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avirshup wants to merge 5 commits intodevAutodesk/molecular-design-toolkit:devfrom psi4Autodesk/molecular-design-toolkit:psi4Copy head branch name to clipboard

+199-44

Commits

Commits on Jun 5, 2017

• Get symmetry working again (need to add tests)

  avirshup

  committed
  eead47d

• Initial Psi4 interface calculates energies

  avirshup

  committed
  e435720

Commits on Jun 6, 2017

• Fix some random bugs

  avirshup

  committed
  c53f866

Commits on Jun 8, 2017

• Add cleanup, fix property access

  avirshup

  committed
  c74631e

Commits on Jun 9, 2017

• Actually return the calculated properties

  avirshup

  committed
  2fdf47b