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Author	SHA1	Message	Date
q-posev	fb43088c52	Handle output of ao_basis_type as a string	2022-05-05 10:04:46 +02:00
Anthony Scemama	7fd6a7322a	Update local energy (size_max)	2022-05-04 17:47:06 +02:00
q-posev	6b81f7965c	Fix naming issue	2022-05-04 17:32:43 +02:00
q-posev	0e3c325cce	Fix compilation issues for non-standard prefix	2022-05-04 17:26:38 +02:00
Anthony Scemama	7651d19f22	Out of source build of python	2022-05-04 16:41:16 +02:00
q-posev	c531feeb54	Fix CI	2022-05-04 15:51:40 +02:00
q-posev	c69513cdc5	Fix Makefile	2022-05-04 15:43:50 +02:00
q-posev	9c38d7914c	Fix CI	2022-05-04 15:29:35 +02:00
q-posev	de443ff30b	Add CI for Python API	2022-05-04 15:14:16 +02:00
q-posev	a733990fb4	Disable multi-threading via GIL	2022-05-04 15:07:41 +02:00
q-posev	c9450bb1a7	Rename the imported functions and get rid of Python package for now	2022-05-04 15:06:37 +02:00
q-posev	04367c1824	More Python-ic error handling	2022-05-04 11:47:30 +02:00
q-posev	abc7e8e11d	Add exit codes to the Python API	2022-05-04 10:54:51 +02:00
Anthony Scemama	4edc59b6ee	Merge pull request #80 from q-posev/add-python-api ... Add python API (pyqmckl)	2022-05-03 17:02:11 +02:00
q-posev	0ea5405004	Add SWIG and pyqmckl ingredients for Autotools	2022-05-03 16:48:27 +02:00
q-posev	5bca219c1b	Add dummy error handling on the SWIG side	2022-05-03 16:16:56 +02:00
q-posev	1be899d0c5	Add comments	2022-05-03 15:14:12 +02:00
q-posev	a68b66e142	Separate installation and build scripts	2022-05-03 15:09:49 +02:00
q-posev	3b7b96d451	Read the version string from the _version.py file	2022-05-03 15:07:38 +02:00
q-posev	a3b3323783	Local pip install works	2022-05-03 13:44:44 +02:00
q-posev	a2f400fce0	Reorganize	2022-05-03 13:34:38 +02:00
q-posev	111af81a1d	Ported bench_mos code to Python	2022-05-02 17:52:11 +02:00
q-posev	b8c12c4bc7	Remove generated file from Git	2022-05-02 17:51:41 +02:00
q-posev	bfbdfa3b76	Merge branch 'master' into add-python-api	2022-05-02 17:11:11 +02:00
q-posev	3fa5f9a34b	[WIP] Add tests	2022-05-02 16:46:34 +02:00
q-posev	c73a2aff3c	Fix missing LDFLAGS	2022-05-02 16:38:40 +02:00
q-posev	4367d03353	Fix typos in function names	2022-05-02 16:37:15 +02:00
q-posev	ec98c3f19f	Handle some strings	2022-05-02 16:36:34 +02:00
q-posev	b34532d7d9	Comment debug prints	2022-05-02 16:36:22 +02:00
q-posev	faecae6aa8	First working prototype (manual installation)	2022-05-02 16:14:18 +02:00
q-posev	036fcc6fda	First commit	2022-05-02 13:39:22 +02:00
Anthony Scemama	5c5c13f5b3	Fix previous commit	2022-04-20 16:11:06 +02:00
Anthony Scemama	e995d81b7e	Add Fortran interfaces in MOs	2022-04-20 15:56:10 +02:00
Anthony Scemama	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
Anthony Scemama	07cc64bb31	Changed enable-cublas into with-cublas	2022-04-08 10:32:38 +02:00
Anthony Scemama	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
Anthony Scemama	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
Anthony Scemama	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
Anthony Scemama	a7fac59f04	Merge branch 'gpu' of github.com:TREX-CoE/qmckl into gpu	2022-04-07 13:35:08 +02:00