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Recent GitHub Commits


  • Feb 7, 2018 by dgasmith
    [4c3ce1a] Merge pull request #912 from hokru/fix_iwl_df-dfct

  • Feb 7, 2018 by Holger Kruse
    [ce7e0c3] turning off iwl integrals for DF-DFCT

  • Feb 3, 2018 by dgasmith
    [d74df95] Merge pull request #904 from PeterKraus/functionals

  • Feb 2, 2018 by pk
    [2db8b06] Removed duplicate dashparams. Minnesota functionals are with "-".

  • Feb 2, 2018 by pk
    [2c5b33d] Enabled pbe0-dh as test against ORCA passes.

  • Feb 2, 2018 by pk
    [dc39cdd] Tidied up Gaussian test cases:

  • Feb 2, 2018 by pk
    [ba84b0a] Tightened checks for other functionals.

  • Feb 2, 2018 by pk
    [b6acb96] Fixed PBE0-DH test

  • Feb 2, 2018 by Peter Kraus
    [cba97ce] Added tests for MN15 and MN15-L. Test for PBE0-DH fails.

  • Feb 1, 2018 by pk
    [d95ffac] Added tests for G09.D01 functionals: SOGGA, SOGGA11-X, M06-L, MN12-L.

  • Feb 1, 2018 by pk
    [b0331f1] YAPF-ized.

  • Feb 1, 2018 by robertodr
    [bc46e5f] Merge pull request #906 from psi4/loriab-patch-1

  • Jan 31, 2018 by loriab
    [e86a629] Fixes wB97 & wB97X SAD occupations in dft1 test

  • Jan 29, 2018 by jturney
    [d7d117e] Merge pull request #903 from andysim/hessfix

  • Jan 29, 2018 by robertodr
    [ec1689b] Merge pull request #902 from ashutoshvt/minor

  • Jan 29, 2018 by Peter Kraus
    [452be74] Revert "Modified libxc to be compiled from upstream"

  • Jan 29, 2018 by kraus
    [adb11fb] Tidied up for PR.

  • Jan 28, 2018 by andysim
    [6c0de4c] Check Hessian with permuted atom ordering

  • Jan 27, 2018 by andysim
    [988707c] Fix diagonal overlap second derivatives

  • Jan 27, 2018 by ashutoshvt
    [214a797] added the updated output.ref

  • Jan 27, 2018 by ashutoshvt
    [8e1f26a] added braces

  • Jan 27, 2018 by ashutoshvt
    [710ecd7] getting value at INF NM i.e. static polarizability in the test case

  • Jan 27, 2018 by ashutoshvt
    [02651b9] Inf nm when omega equal to zero ev

  • Jan 27, 2018 by dgasmith
    [b633774] Merge pull request #896 from robertodr/fix-pcm

  • Jan 26, 2018 by robertodr
    [fce61ef] Fix bizarre quotes formatting

  • Jan 20, 2018 by robertodr
    [63d1484] Give unique name to PCM block file and remove it when done

  • Jan 11, 2018 by robertodr
    [a1d2fe8] Fix PCM kerfuffle with directories

  • Jan 26, 2018 by jturney
    [aaa6575] Merge pull request #897 from dgasmith/vv10uks

  • Jan 24, 2018 by Peter Kraus
    [af8340e] Merge branch 'master' into functionals.

  • Jan 24, 2018 by Peter Kraus
    [025b500] Added some functionals

  • Jan 21, 2018 by dgasmith
    [04e5b1a] DFT: VV10 UKS needs more checks

  • Jan 21, 2018 by dgasmith
    [5843412] DFT: Revamps dft1 test case, now tests meta functionals as well

  • Jan 21, 2018 by dgasmith
    [70b589f] DFT: Fixes meta-gga UKS functionals

  • Jan 21, 2018 by dgasmith
    [a64ed5f] DFT: Adds in VV10 for UKS references

  • Jan 21, 2018 by dgasmith
    [bead874] DFT: VV10 computer now takes an input density