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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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3886a2c337
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Merge branch 'add-python-api' of github.com:TREX-CoE/qmckl into add-python-api
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2022-05-05 10:04:58 +02:00 |
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fb43088c52
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Handle output of ao_basis_type as a string
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2022-05-05 10:04:46 +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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a68b66e142
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Separate installation and build scripts
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2022-05-03 15:09:49 +02:00 |
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3b7b96d451
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Read the version string from the _version.py file
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2022-05-03 15:07:38 +02:00 |
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a3b3323783
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Local pip install works
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2022-05-03 13:44:44 +02:00 |
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a2f400fce0
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Reorganize
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2022-05-03 13:34:38 +02:00 |
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111af81a1d
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Ported bench_mos code to Python
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2022-05-02 17:52:11 +02:00 |
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b8c12c4bc7
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Remove generated file from Git
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2022-05-02 17:51:41 +02:00 |
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bfbdfa3b76
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Merge branch 'master' into add-python-api
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2022-05-02 17:11:11 +02:00 |
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3fa5f9a34b
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[WIP] Add tests
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2022-05-02 16:46:34 +02:00 |
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c73a2aff3c
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Fix missing LDFLAGS
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2022-05-02 16:38:40 +02:00 |
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4367d03353
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Fix typos in function names
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2022-05-02 16:37:15 +02:00 |
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ec98c3f19f
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Handle some strings
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2022-05-02 16:36:34 +02:00 |
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b34532d7d9
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Comment debug prints
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2022-05-02 16:36:22 +02:00 |
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faecae6aa8
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First working prototype (manual installation)
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2022-05-02 16:14:18 +02:00 |
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036fcc6fda
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First commit
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2022-05-02 13:39:22 +02:00 |
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5c5c13f5b3
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Fix previous commit
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2022-04-20 16:11:06 +02:00 |
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e995d81b7e
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Add Fortran interfaces in MOs
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2022-04-20 15:56:10 +02:00 |
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b60fc16601
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Add Fortran interfaces in MOs
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2022-04-20 15:55:59 +02:00 |
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Aurelien Delval
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69009900f7
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Revert cuBLAS to old config
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2022-04-08 11:37:37 +02:00 |
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Aurelien Delval
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ad531dddf9
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Configure cuBLAS with --enable-gpu and clean code
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2022-04-08 11:11:15 +02:00 |
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Aurélien Delval
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54f60480fa
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Merge pull request #77 from justemax/gpu
Gpu
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2022-04-08 10:49:09 +02:00 |
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Max Hoffer
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9b806aa071
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Merge branch 'gpu' into gpu
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2022-04-08 10:43:42 +02:00 |
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hoffer
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d4f0ccee3b
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Add cublas batch Dgemm
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2022-04-08 10:44:48 +02:00 |
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07cc64bb31
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Changed enable-cublas into with-cublas
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2022-04-08 10:32:38 +02:00 |
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cbcf2a7ad2
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Merge pull request #76 from GianFree/jastrow_hpc
Jastrow hpc
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2022-04-07 19:41:01 +02:00 |
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hoffer
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69b9e0fb89
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Add cublas batched
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2022-04-07 18:44:59 +02:00 |
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Gianfranco Abrusci
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4ee83a48d0
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Merge branch 'gpu' into jastrow_hpc
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2022-04-07 18:43:11 +02:00 |
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185c1c3cb7
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Merge branch 'gpu' of github.com:TREX-CoE/qmckl into gpu
Conflicts:
org/qmckl_jastrow.org
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2022-04-07 17:07:41 +02:00 |
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47d63aa9d3
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Fix cublas
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2022-04-07 17:02:36 +02:00 |
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Gianfranco Abrusci
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0a3f427ace
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removed unused variable in doc and hpc of compute_factor_ee_deriv_e
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2022-04-07 16:21:29 +02:00 |
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Gianfranco Abrusci
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61495786db
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merged gpu with compute_factor_ee_deriv_e
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2022-04-07 15:51:50 +02:00 |
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