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Commits on Feb 3, 2018
- Merge pull request #904 from PeterKraus/functionals
  dgasmith
  authored
  d74df95
Commits on Feb 2, 2018
- Removed duplicate dashparams. Minnesota functionals are with "-".
  pk
  committed
  2db8b06
- Enabled pbe0-dh as test against ORCA passes.
  pk
  committed
  2c5b33d
- Tidied up Gaussian test cases:
  pk
  committed
  dc39cdd
- Tightened checks for other functionals.
  pk
  committed
  ba84b0a
- Fixed PBE0-DH test
  pk
  committed
  b6acb96
- Added tests for MN15 and MN15-L. Test for PBE0-DH fails.
  Peter Kraus
  committed
  cba97ce
Commits on Feb 1, 2018
- Added tests for G09.D01 functionals: SOGGA, SOGGA11-X, M06-L, MN12-L.
  pk
  committed
  d95ffac
- YAPF-ized.
  pk
  committed
  b0331f1
- Merge pull request #906 from psi4/loriab-patch-1
  robertodr
  authored
  bc46e5f
Commits on Jan 31, 2018
- Fixes wB97 & wB97X SAD occupations in dft1 test
  loriab
  authored
  e86a629
Commits on Jan 29, 2018
- Merge pull request #903 from andysim/hessfix
  jturney
  authored
  d7d117e
- Merge pull request #902 from ashutoshvt/minor
  robertodr
  authored
  ec1689b
- Revert "Modified libxc to be compiled from upstream"
  Peter Kraus
  committed
  452be74
- Tidied up for PR.
  kraus
  committed
  adb11fb
Commits on Jan 28, 2018
- Check Hessian with permuted atom ordering
  andysim
  committed
  6c0de4c
- Fix diagonal overlap second derivatives
  andysim
  committed
  988707c
Commits on Jan 27, 2018
- added the updated output.ref
  ashutoshvt
  committed
  214a797
- added braces
  ashutoshvt
  committed
  8e1f26a
- getting value at INF NM i.e. static polarizability in the test case
  ashutoshvt
  committed
  710ecd7
- Inf nm when omega equal to zero ev
  ashutoshvt
  committed
  02651b9
- Merge pull request #896 from robertodr/fix-pcm
  dgasmith
  authored
  b633774
Commits on Jan 26, 2018
- Fix bizarre quotes formatting
  robertodr
  committed
  fce61ef
- Give unique name to PCM block file and remove it when done
  robertodr
  committed
  63d1484
- Fix PCM kerfuffle with directories
  robertodr
  committed
  a1d2fe8
- Merge pull request #897 from dgasmith/vv10uks
  jturney
  authored
  aaa6575
Commits on Jan 24, 2018
- Merge branch 'master' into functionals.
  Peter Kraus
  committed
  af8340e
- Added some functionals
  Peter Kraus
  committed
  025b500
Commits on Jan 21, 2018
- DFT: VV10 UKS needs more checks
  dgasmith
  committed
  04e5b1a
- DFT: Revamps dft1 test case, now tests meta functionals as well
  dgasmith
  committed
  5843412
- DFT: Fixes meta-gga UKS functionals
  dgasmith
  committed
  70b589f
- DFT: Adds in VV10 for UKS references
  dgasmith
  committed
  a64ed5f
- DFT: VV10 computer now takes an input density
  dgasmith
  committed
  bead874
Commits on Jan 20, 2018
- Merge pull request #894 from ashutoshvt/python_grad
  dgasmith
  authored
  301741d
- Merge pull request #895 from JonathonMisiewicz/findif
  dgasmith
  authored
  dc66a88

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