|
|
04367c1824
|
More Python-ic error handling
|
2022-05-04 11:47:30 +02:00 |
|
|
|
abc7e8e11d
|
Add exit codes to the Python API
|
2022-05-04 10:54:51 +02:00 |
|
|
|
4edc59b6ee
|
Merge pull request #80 from q-posev/add-python-api
Add python API (pyqmckl)
|
2022-05-03 17:02:11 +02:00 |
|
|
|
0ea5405004
|
Add SWIG and pyqmckl ingredients for Autotools
|
2022-05-03 16:48:27 +02:00 |
|
|
|
5bca219c1b
|
Add dummy error handling on the SWIG side
|
2022-05-03 16:16:56 +02:00 |
|
|
|
1be899d0c5
|
Add comments
|
2022-05-03 15:14:12 +02:00 |
|
|
|
a68b66e142
|
Separate installation and build scripts
|
2022-05-03 15:09:49 +02:00 |
|
|
|
3b7b96d451
|
Read the version string from the _version.py file
|
2022-05-03 15:07:38 +02:00 |
|
|
|
a3b3323783
|
Local pip install works
|
2022-05-03 13:44:44 +02:00 |
|
|
|
a2f400fce0
|
Reorganize
|
2022-05-03 13:34:38 +02:00 |
|
|
|
111af81a1d
|
Ported bench_mos code to Python
|
2022-05-02 17:52:11 +02:00 |
|
|
|
b8c12c4bc7
|
Remove generated file from Git
|
2022-05-02 17:51:41 +02:00 |
|
|
|
bfbdfa3b76
|
Merge branch 'master' into add-python-api
|
2022-05-02 17:11:11 +02:00 |
|
|
|
3fa5f9a34b
|
[WIP] Add tests
|
2022-05-02 16:46:34 +02:00 |
|
|
|
c73a2aff3c
|
Fix missing LDFLAGS
|
2022-05-02 16:38:40 +02:00 |
|
|
|
4367d03353
|
Fix typos in function names
|
2022-05-02 16:37:15 +02:00 |
|
|
|
ec98c3f19f
|
Handle some strings
|
2022-05-02 16:36:34 +02:00 |
|
|
|
b34532d7d9
|
Comment debug prints
|
2022-05-02 16:36:22 +02:00 |
|
|
|
faecae6aa8
|
First working prototype (manual installation)
|
2022-05-02 16:14:18 +02:00 |
|
|
|
036fcc6fda
|
First commit
|
2022-05-02 13:39:22 +02:00 |
|
|
|
5c5c13f5b3
|
Fix previous commit
|
2022-04-20 16:11:06 +02:00 |
|
|
|
e995d81b7e
|
Add Fortran interfaces in MOs
|
2022-04-20 15:56:10 +02:00 |
|
|
|
b60fc16601
|
Add Fortran interfaces in MOs
|
2022-04-20 15:55:59 +02:00 |
|
Aurelien Delval
|
69009900f7
|
Revert cuBLAS to old config
|
2022-04-08 11:37:37 +02:00 |
|
Aurelien Delval
|
ad531dddf9
|
Configure cuBLAS with --enable-gpu and clean code
|
2022-04-08 11:11:15 +02:00 |
|
Aurélien Delval
|
54f60480fa
|
Merge pull request #77 from justemax/gpu
Gpu
|
2022-04-08 10:49:09 +02:00 |
|
Max Hoffer
|
9b806aa071
|
Merge branch 'gpu' into gpu
|
2022-04-08 10:43:42 +02:00 |
|
hoffer
|
d4f0ccee3b
|
Add cublas batch Dgemm
|
2022-04-08 10:44:48 +02:00 |
|
|
|
07cc64bb31
|
Changed enable-cublas into with-cublas
|
2022-04-08 10:32:38 +02:00 |
|
|
|
cbcf2a7ad2
|
Merge pull request #76 from GianFree/jastrow_hpc
Jastrow hpc
|
2022-04-07 19:41:01 +02:00 |
|
hoffer
|
69b9e0fb89
|
Add cublas batched
|
2022-04-07 18:44:59 +02:00 |
|
Gianfranco Abrusci
|
4ee83a48d0
|
Merge branch 'gpu' into jastrow_hpc
|
2022-04-07 18:43:11 +02:00 |
|
|
|
185c1c3cb7
|
Merge branch 'gpu' of github.com:TREX-CoE/qmckl into gpu
Conflicts:
org/qmckl_jastrow.org
|
2022-04-07 17:07:41 +02:00 |
|
|
|
47d63aa9d3
|
Fix cublas
|
2022-04-07 17:02:36 +02:00 |
|
Gianfranco Abrusci
|
0a3f427ace
|
removed unused variable in doc and hpc of compute_factor_ee_deriv_e
|
2022-04-07 16:21:29 +02:00 |
|
Gianfranco Abrusci
|
61495786db
|
merged gpu with compute_factor_ee_deriv_e
|
2022-04-07 15:51:50 +02:00 |
|
Gianfranco Abrusci
|
12ccb09b86
|
test passed
|
2022-04-07 15:41:22 +02:00 |
|
Aurelien Delval
|
3cd30bc8f3
|
Fix OpenACC and OpenMP implementations
|
2022-04-07 13:57:20 +02:00 |
|
|
|
a7fac59f04
|
Merge branch 'gpu' of github.com:TREX-CoE/qmckl into gpu
|
2022-04-07 13:35:08 +02:00 |
|
|
|
7dc02571e9
|
Fix build
|
2022-04-07 13:33:50 +02:00 |
|
|
|
687d3a895e
|
Merge pull request #75 from justemax/gpu
Gpu add cublas with openMp for qmckl_compute_tmp_c
|
2022-04-07 13:28:13 +02:00 |
|
|
|
d1dc35eaa4
|
First working OpenMP version
|
2022-04-06 17:58:05 +02:00 |
|
Max Hoffer
|
cba6477e4a
|
Merge pull request #1 from TREX-CoE/gpu
Gpu
|
2022-04-06 17:17:45 +02:00 |
|
Max Hoffer
|
7aad2a79a2
|
Merge branch 'gpu' into gpu
|
2022-04-06 17:17:16 +02:00 |
|
|
|
aeec721774
|
Merge branch 'gpu' of github.com:TREX-CoE/qmckl into gpu
|
2022-04-06 17:11:26 +02:00 |
|
|
|
3ea90bc4a5
|
OpenMP
|
2022-04-06 17:11:21 +02:00 |
|
|
|
9cef7048d3
|
Fix CI
|
2022-04-06 17:10:23 +02:00 |
|
hoffer
|
fe277b7a6e
|
Ok for openmp and Cublas
|
2022-04-06 17:04:00 +02:00 |
|
|
|
88e8404b2a
|
Merge branch 'gpu' of github.com:TREX-CoE/qmckl into gpu
|
2022-04-06 16:38:19 +02:00 |
|
|
|
cc5f6914f6
|
Cleaning
|
2022-04-06 16:26:35 +02:00 |
|
