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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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Gianfranco Abrusci
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12ccb09b86
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test passed
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2022-04-07 15:41:22 +02:00 |
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Aurelien Delval
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3cd30bc8f3
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Fix OpenACC and OpenMP implementations
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2022-04-07 13:57:20 +02:00 |
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a7fac59f04
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Merge branch 'gpu' of github.com:TREX-CoE/qmckl into gpu
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2022-04-07 13:35:08 +02:00 |
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7dc02571e9
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Fix build
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2022-04-07 13:33:50 +02:00 |
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687d3a895e
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Merge pull request #75 from justemax/gpu
Gpu add cublas with openMp for qmckl_compute_tmp_c
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2022-04-07 13:28:13 +02:00 |
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d1dc35eaa4
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First working OpenMP version
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2022-04-06 17:58:05 +02:00 |
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Max Hoffer
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cba6477e4a
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Merge pull request #1 from TREX-CoE/gpu
Gpu
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2022-04-06 17:17:45 +02:00 |
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Max Hoffer
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7aad2a79a2
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Merge branch 'gpu' into gpu
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2022-04-06 17:17:16 +02:00 |
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aeec721774
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Merge branch 'gpu' of github.com:TREX-CoE/qmckl into gpu
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2022-04-06 17:11:26 +02:00 |
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3ea90bc4a5
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OpenMP
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2022-04-06 17:11:21 +02:00 |
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9cef7048d3
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Fix CI
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2022-04-06 17:10:23 +02:00 |
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hoffer
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fe277b7a6e
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Ok for openmp and Cublas
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2022-04-06 17:04:00 +02:00 |
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88e8404b2a
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Merge branch 'gpu' of github.com:TREX-CoE/qmckl into gpu
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2022-04-06 16:38:19 +02:00 |
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cc5f6914f6
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Cleaning
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2022-04-06 16:26:35 +02:00 |
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hoffer
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3b5221531c
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Add openmp and cublas
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2022-04-06 16:20:29 +02:00 |
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4224991b12
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Merge pull request #74 from GianFree/jastrow_hpc
Jastrow hpc
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2022-04-06 16:06:19 +02:00 |
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Gianfranco Abrusci
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e496667189
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debugging factor_ee_deriv_e
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2022-04-06 15:59:12 +02:00 |
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Gianfranco Abrusci
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ff6d2e17f2
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Merge branch 'gpu' into jastrow_hpc
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2022-04-06 14:13:24 +02:00 |
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Gianfranco Abrusci
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b79a23897d
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qmckl_compute_een_rescaled_e_hpc (c version) working
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2022-04-06 14:01:13 +02:00 |
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