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Commits on Feb 3, 2018

• Merge pull request #904 from PeterKraus/functionals

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Commits on Feb 2, 2018

• Removed duplicate dashparams. Minnesota functionals are with "-".

  

  pk

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• Enabled pbe0-dh as test against ORCA passes.

  

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• Tidied up Gaussian test cases:

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• Tightened checks for other functionals.

  

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• Fixed PBE0-DH test

  

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• Added tests for MN15 and MN15-L. Test for PBE0-DH fails.

  

  Peter Kraus

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Commits on Feb 1, 2018

• Added tests for G09.D01 functionals: SOGGA, SOGGA11-X, M06-L, MN12-L.

  

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• YAPF-ized.

  

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• Merge pull request #906 from psi4/loriab-patch-1

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Commits on Jan 31, 2018

• Fixes wB97 & wB97X SAD occupations in dft1 test

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Commits on Jan 29, 2018

• Merge pull request #903 from andysim/hessfix

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• Merge pull request #902 from ashutoshvt/minor

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• Revert "Modified libxc to be compiled from upstream"

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• Tidied up for PR.

  

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Commits on Jan 28, 2018

• Check Hessian with permuted atom ordering

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• Fix diagonal overlap second derivatives

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Commits on Jan 27, 2018

• added the updated output.ref

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• added braces

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• getting value at INF NM i.e. static polarizability in the test case

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• Inf nm when omega equal to zero ev

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• Merge pull request #896 from robertodr/fix-pcm

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Commits on Jan 26, 2018

• Fix bizarre quotes formatting

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• Give unique name to PCM block file and remove it when done

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• Fix PCM kerfuffle with directories

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• Merge pull request #897 from dgasmith/vv10uks

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Commits on Jan 24, 2018

• Merge branch 'master' into functionals.

  

  Peter Kraus

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• Added some functionals

  

  Peter Kraus

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Commits on Jan 21, 2018

• DFT: VV10 UKS needs more checks

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• DFT: Revamps dft1 test case, now tests meta functionals as well

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• DFT: Fixes meta-gga UKS functionals

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• DFT: Adds in VV10 for UKS references

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• DFT: VV10 computer now takes an input density

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Commits on Jan 20, 2018

• Merge pull request #894 from ashutoshvt/python_grad

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• Merge pull request #895 from JonathonMisiewicz/findif

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