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Recent GitHub Commits


  • Jun 18, 2018 by dgasmith
    [5b3bb8f] Merge pull request #1027 from dgasmith/sfsapt

  • Jun 17, 2018 by robertodr
    [2c47e2d] Merge pull request #1037 from loriab/g2gupdate

  • Jun 17, 2018 by dgasmith
    [36b4843] Merge pull request #997 from edeprince3/enable_gpu_dfcc

  • Jun 17, 2018 by loriab
    [1361c70] Remove integrals package printing

  • Jun 17, 2018 by loriab
    [872820d] gdma: squash the string truncation warning

  • Jun 16, 2018 by loriab
    [4f48511] libefp: redirect stderr log to outputfile

  • Jun 15, 2018 by loriab
    [0ea4a10] gpu_dfcc: fix up CMake options, pytest skips if no GPUs around

  • Jun 15, 2018 by loriab
    [46cb6ac] gpu_dfcc: remove underscores from test names

  • Jun 15, 2018 by loriab
    [41da37f] CMake: conda can delete this elsewhere

  • Jun 9, 2018 by loriab
    [eee06e1] ERD: makes ERD accessible with ENABLE_simint=ON, thus revealing how broken the ERD interface is. Remove scf_type localization from scf5 test

  • Jun 9, 2018 by loriab
    [9388725] CMake: error if Intel2018+simint. pass flags so FortranCInterface detects with conda gnu

  • Jun 15, 2018 by edeprince3
    [e33c086] bump gpu_dfcc version to that which requires cmake 3.1

  • Jun 15, 2018 by jturney
    [ca1e65d] Merge pull request #1043 from dgasmith/wjk_fix

  • Jun 15, 2018 by edeprince3
    [5320240] conda version wanted to see lowmemory_triples()

  • Jun 14, 2018 by edeprince3
    [3509046] removes unnecessary sys.path.insert from tests

  • Jun 14, 2018 by edeprince3
    [0cf5411] gpu_dfcc version bump. reverts previous commit. adds missing CMakeLists.txt to test directory

  • Jun 14, 2018 by Dpgibney
    [aeb030b] disables cuda if not detected

  • Jun 14, 2018 by edeprince3
    [9e4b881] reduces memory in test gpu_dfcc1; adds test gpu_dfcc2

  • Jun 14, 2018 by edeprince3
    [b3dff61] bump gpu_dfcc version up to v0.2

  • Jun 14, 2018 by dgasmith
    [66d5ef3] JK Grad: Removes extraneous print statments used in debugging

  • Jun 14, 2018 by dgasmith
    [be0e572] DFT: Adds additional DFT UKS tests with wK gradient requirements

  • Jun 14, 2018 by dgasmith
    [e40da81] Merge pull request #1040 from loriab/cumm

  • Jun 14, 2018 by dgasmith
    [4abdfc3] DFT: Tweaks tests and returns c_funcional checks to dft dict builders based on feedback

  • Jun 14, 2018 by dgasmith
    [5c0be33] JK Grad: Patches up UKS K and wK builds, now with tests

  • Jun 14, 2018 by loriab
    [48e9f0c] CI: test as much of the ecosystem as doesn't involved a CXX standard lib

  • Jun 14, 2018 by loriab
    [a1a7a79] CI: make psi4.test() more flexible and failable

  • Jun 14, 2018 by loriab
    [acd3cb6] DCFT: 2018.0.3 seems to handle the sensitive dcft file

  • Jun 14, 2018 by edeprince3
    [ae74287] bump up plugin gpu_dfcc version

  • Jun 14, 2018 by edeprince3
    [fe1f9e4] exports psio_address for (T) part of GPU-DF-CCSD(T)

  • Jun 14, 2018 by dgasmith
    [d87af4e] DFT: Allows range-seperated DFT gradients through the driver

  • Jun 14, 2018 by dgasmith
    [41e8b8e] DFT: Adds wK gradients test

  • Jun 13, 2018 by dgasmith
    [4bab518] JK Grad: Fixes deriv 3/2-index integrals

  • Jun 13, 2018 by dgasmith
    [713f415] JK Grad: Changes export of Mints Helper to allow custom IntegralFactories

  • Jun 13, 2018 by dgasmith
    [feaa0eb] JK Grad: Fixes CAM issue in Hessians

  • Jun 13, 2018 by edeprince3
    [c542e97] Merge remote-tracking branch 'origin/master' into enable_gpu_dfcc