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Orca Harness. #178

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Orca Harness. #178

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6b26a41
Small advances to Orca Harness.
muammar Nov 22, 2019
2657c79
Merge branch 'master' into orca
muammar Dec 3, 2019
97c63cc
Cleaned up print statements and output file is parsed by cclib.
muammar Dec 4, 2019
e6c00c2
General improvements.
muammar Dec 5, 2019
ca4f623
Cleaning up print statement and addition of more properties.
muammar Dec 5, 2019
bd28893
Removed commented files.
muammar Dec 5, 2019
d257a35
Gradient is returned as result.
muammar Dec 9, 2019
e9ff4a6
Current energy added to gradient extras.
muammar Dec 9, 2019
1e96ea0
Merge remote-tracking branch 'upstream/master' into orca
muammar Dec 9, 2019
006afb8
General improvements
muammar Dec 10, 2019
5620a66
Fixed gradient dimensionality.
muammar Dec 10, 2019
4a125bc
Merge branch 'master' into orca
muammar Dec 11, 2019
9dfc4e6
Merge branch 'master' into orca
muammar Dec 18, 2019
ec3702e
Remove unneeded code.
muammar Jan 9, 2020
d668346
Merge branch 'master' into orca
muammar Jan 9, 2020
426c36a
General improvements:
muammar Jan 9, 2020
2624581
Pyflakes clean.
muammar Jan 9, 2020
0e3d699
Bohr by default.
muammar Jan 9, 2020
21ae056
General improvements following reviews.
muammar Jan 10, 2020
c74b32d
More changes based on review.
muammar Jan 16, 2020
adba913
Merge remote-tracking branch 'origin/master' into orca
muammar Jan 16, 2020
d160f3d
First steps to post-HF methods.
muammar Jan 17, 2020
e192143
Remove print.
muammar Jan 17, 2020
d505c4b
Merge branch 'master' into orca
muammar Feb 7, 2020
892b502
Added Orca canonical example.
muammar Feb 7, 2020
2b69b56
Registered orca in testing module.
muammar Feb 7, 2020
2958358
Merge branch 'master' into orca
muammar Mar 13, 2020
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Merge branch 'master' into orca 
* master: (40 commits)
  Docs: Minor changelog tweaks based on comments
  remove the  unnecessary if else blocks
  Docs: Cleans up code blocks
  OpenMM: Switches method/basis as discussed
  Docs: Adds notes on molecular mechancs programs
  Docs: Patches up doc errors
  Docs: Adds OpenMM to the overview
  Docs: Adds 0.14.0 changelog
  fix logic only check Nalpha ==Nbeta if already in psivar
  OpenMM: Now requires openforcefield as well
  make psi4 harness safe for psiapi file cleaning
  CI: Re-enables TorchANI CI testing
  CI: Removes duplicate RDKit build
  OpenMM: Adds tests for other openff, ffs
  Psi4: Bumps dev branch to 500
  Testing: Patches up tests after QCElemental sparse molecule changes
  OpenMM: Fixes forces and adds an optimization example
  OpenMM: Adds openmm tests to canonical tests
  OpenMM: Simplifies method/basis in accordance with #192
  OpenMM: Testing now depends on rdkit
  ...
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@muammar
muammar committed Feb 7, 2020
commit d505c4bf834b4becf613a4a48b9bc12c0e1ce7b9

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