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8ee9e9dcca
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check mask in jastrow
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2022-07-09 11:34:38 +02:00 |
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21a9d6c51e
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mask in MOs
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2022-07-09 11:17:52 +02:00 |
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6ba83ee33f
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Avoid duplicate storage of constant parameters in nucleus and electron
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2022-07-08 09:43:42 +02:00 |
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06e6221d33
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Avoid duplicate storage of constant parameters in AO
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2022-07-08 09:15:17 +02:00 |
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1b846de413
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Check in malloc
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2022-07-07 18:25:49 +02:00 |
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cd6de216b8
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Memory alignment in qmckl_malloc
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2022-06-29 13:59:09 +02:00 |
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d5fcd2e0fe
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Intrinsics for AOs and alignment
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2022-06-29 13:31:58 +02:00 |
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49e535feb9
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Moved python in Makefile.am
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2022-06-29 10:34:26 +02:00 |
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a9902740ec
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Update README.md
QMCkl logo
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2022-06-16 17:17:48 +02:00 |
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1b6cf47f0d
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Fixed bug in HPC version of AOs
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2022-06-15 23:21:31 +02:00 |
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28fe475425
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Fix examples in doc
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2022-06-15 19:17:05 +02:00 |
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3b6a85d404
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Fix typo
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2022-06-15 16:20:12 +02:00 |
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b5423dca3d
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Add missing fortran line
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2022-06-15 16:13:15 +02:00 |
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Evgeny Posenitskiy
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d21adadcf2
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[CI] Disable the broker MacOS CI
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2022-06-15 11:36:39 +02:00 |
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Evgeny Posenitskiy
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7afc67cd96
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[CI] Disable debugging on MacOS
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2022-06-15 11:11:11 +02:00 |
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c0e82939ac
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Switch for asm in AOs
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2022-06-14 22:30:33 +02:00 |
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07e1e44f05
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Include assembly in qmckl_ao
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2022-06-11 10:57:58 +02:00 |
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2784e894d4
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python -> python3
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2022-06-07 15:55:48 +02:00 |
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222574e985
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transa -> transb: Thanks to Axel Auweter ;-)
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2022-06-03 15:38:02 +02:00 |
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7e854175cc
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Added Python example.
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2022-05-20 23:20:06 +02:00 |
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ce1aeb324d
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Change point API to make it consistent for Python
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2022-05-20 19:57:01 +02:00 |
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bd299126c1
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Fix tests
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2022-05-20 19:22:56 +02:00 |
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e00e034497
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Merge branch 'master' into add-python-api
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2022-05-20 19:19:42 +02:00 |
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ec7201783f
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Possibility to compute only values
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2022-05-10 19:18:19 +02:00 |
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b2c5542031
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Fixed bug in AO HPC
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2022-05-06 11:30:21 +02:00 |
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d1e88ad475
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Fixed efence compilation
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2022-05-06 11:29:46 +02:00 |
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e54ec07e6b
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warnings
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2022-05-06 00:21:55 +02:00 |
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2d0d3fdf25
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Fixed cppcheck
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2022-05-06 00:21:07 +02:00 |
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b70dd91db9
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Fix bad style
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2022-05-06 00:18:23 +02:00 |
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2ea9e50421
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Fixed cppcheck
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2022-05-06 00:15:40 +02:00 |
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922dbe8112
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Merge branch 'master' of github.com:TREX-CoE/qmckl
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2022-05-05 21:02:31 +02:00 |
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cc81057ff2
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Renaming
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2022-05-05 21:00:50 +02:00 |
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1889fed100
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Fixed mo bug
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2022-05-05 20:49:44 +02:00 |
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5a833cf3f0
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Restored dgemm for AO to MO in doc version
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2022-05-05 16:25:32 +02:00 |
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7fd6a7322a
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Update local energy (size_max)
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2022-05-04 17:47:06 +02:00 |
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6b81f7965c
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Fix naming issue
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2022-05-04 17:32:43 +02:00 |
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0e3c325cce
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Fix compilation issues for non-standard prefix
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2022-05-04 17:26:38 +02:00 |
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7651d19f22
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Out of source build of python
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2022-05-04 16:41:16 +02:00 |
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c531feeb54
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Fix CI
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2022-05-04 15:51:40 +02:00 |
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c69513cdc5
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Fix Makefile
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2022-05-04 15:43:50 +02:00 |
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9c38d7914c
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Fix CI
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2022-05-04 15:29:35 +02:00 |
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de443ff30b
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Add CI for Python API
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2022-05-04 15:14:16 +02:00 |
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a733990fb4
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Disable multi-threading via GIL
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2022-05-04 15:07:41 +02:00 |
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c9450bb1a7
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Rename the imported functions and get rid of Python package for now
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2022-05-04 15:06:37 +02:00 |
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04367c1824
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More Python-ic error handling
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2022-05-04 11:47:30 +02:00 |
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abc7e8e11d
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Add exit codes to the Python API
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2022-05-04 10:54:51 +02:00 |
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4edc59b6ee
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Merge pull request #80 from q-posev/add-python-api
Add python API (pyqmckl)
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2022-05-03 17:02:11 +02:00 |
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0ea5405004
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Add SWIG and pyqmckl ingredients for Autotools
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2022-05-03 16:48:27 +02:00 |
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5bca219c1b
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Add dummy error handling on the SWIG side
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2022-05-03 16:16:56 +02:00 |
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1be899d0c5
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Add comments
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2022-05-03 15:14:12 +02:00 |
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