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Commits on Jan 15, 2020

• add vibrational reduced masses for Q-Chem

  jjgoings

  committed
  56e34d4

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Commits on Jan 13, 2020

• Fixing problem with units on moment of inertia tensor (#790)

  

  jamesETsmith

  authored and

  berquist

  committed
  fd53f7b

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Commits on Jan 11, 2020

• Update ORCA unit tests to 4.2 (#786)

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  berquist

  authored
  1eab17f

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Commits on Jan 10, 2020

• Add Orca 4.0 as regression tests

  shivupa

  committed
  c081e51

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• Remove Orca 4.0 tests

  shivupa

  committed
  bf06872

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• replace copied 4.1 data with real 4.2 data

  shivupa

  committed
  371b231

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• update testdata file

  shivupa

  committed
  dbcdcd9

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• unit test copy 4.1 -> 4.2

  shivupa

  committed
  22ea7c0

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• Parsing ORCA MP2 gradients (#788)

  

  aalexmmaldonado

  authored and

  berquist

  committed
  92e4e3a

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Commits on Jan 5, 2020

• Making parsing of free energy work for 4.2.0

  

  shijunang

  authored and

  berquist

  committed
  e95e0e3

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• Fix for OB import change (#787)

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  berquist

  authored
  da10a94

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• Comment about Pybel import change

  berquist

  committed
  bc3f7d0

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• Explain try/except usage instead of version check

  berquist

  authored
  e7ede8c

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Commits on Dec 10, 2019

• Fix for OB import change

  shivupa

  committed
  3f73c94

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Commits on Nov 27, 2019

• Bump travis python version so biopython can install (#785)

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  berquist

  authored
  8ecf965

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• add work around for assert_called_once

  shivupa

  committed
  bf26837

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Commits on Nov 25, 2019

• Bump travis python version so biopython can install

  shivupa

  committed
  a0e733b

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Commits on Nov 6, 2019

• Adding a bridge module to Psi4 (#758)

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  berquist

  authored
  2f46d88

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Commits on Oct 29, 2019

• Use Psi4 from conda in .travis.yml

  schneiderfelipe

  committed
  48f0ed8

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Commits on Oct 18, 2019

• Merge pull request #777 from markperri/GAMESS_thermochemistry

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  langner

  authored
  2b83da2

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Commits on Oct 17, 2019

• add 3 more places to entropy_places in GamessIRTest because its so small

  markperri

  committed
  571cb28

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• add Gamess tests: temperature, pressure, enthalpy, freenergy, entropy

  markperri

  committed
  cf7ff3e

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• Fix error: shouldnt add electronic energy to entropy!

  markperri

  committed
  8f821d6

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• use self.skiplines instead of next

  markperri

  committed
  d0e1fa9

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• removed unneded comments

  markperri

  committed
  1b06a59

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• add enthalpy entropy freeenergy temperature pressure to GAMESS

  markperri

  committed
  d3a9f94

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Commits on Oct 6, 2019

• Change PeriodicTable class to use periodictable library (#604) (#774)

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  berquist

  authored
  572fab9

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• Add test for zeroth element None in PeriodicTable

  pandaxtc

  committed
  bdadfdc

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• Merge pull request #775 from pandaxtc/fix-testutils

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  berquist

  authored
  31e4188

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• Add periodictable to install_requires

  pandaxtc

  committed
  8c53405

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• Fix duplicate method name in testutils.py, fixes (cclib/cclib#773)

  pandaxtc

  committed
  101ee94

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• Skip null element in periodictable

  pandaxtc

  committed
  5e65287

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Commits on Oct 5, 2019

• Fix whitespace

  pandaxtc

  committed
  6e7b7f4

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• Change PeriodicTable class to use periodictable

  pandaxtc

  committed
  3b5290f

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Commits on Oct 4, 2019

• Fixing bug where Mulliken charges weren't getting parsed in Gaus… (#772)

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  berquist

  authored
  173ee70

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