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Author	SHA1	Message	Date
Anthony Scemama	7e854175cc	Added Python example.	2022-05-20 23:20:06 +02:00
Anthony Scemama	ce1aeb324d	Change point API to make it consistent for Python	2022-05-20 19:57:01 +02:00
Anthony Scemama	bd299126c1	Fix tests	2022-05-20 19:22:56 +02:00
Anthony Scemama	e00e034497	Merge branch 'master' into add-python-api	2022-05-20 19:19:42 +02:00
Anthony Scemama	ec7201783f	Possibility to compute only values	2022-05-10 19:18:19 +02:00
Anthony Scemama	b2c5542031	Fixed bug in AO HPC	2022-05-06 11:30:21 +02:00
Anthony Scemama	d1e88ad475	Fixed efence compilation	2022-05-06 11:29:46 +02:00
Anthony Scemama	e54ec07e6b	warnings	2022-05-06 00:21:55 +02:00
Anthony Scemama	2d0d3fdf25	Fixed cppcheck	2022-05-06 00:21:07 +02:00
Anthony Scemama	b70dd91db9	Fix bad style	2022-05-06 00:18:23 +02:00
Anthony Scemama	2ea9e50421	Fixed cppcheck	2022-05-06 00:15:40 +02:00
Anthony Scemama	922dbe8112	Merge branch 'master' of github.com:TREX-CoE/qmckl	2022-05-05 21:02:31 +02:00
Anthony Scemama	cc81057ff2	Renaming	2022-05-05 21:00:50 +02:00
Anthony Scemama	1889fed100	Fixed mo bug	2022-05-05 20:49:44 +02:00
Anthony Scemama	5a833cf3f0	Restored dgemm for AO to MO in doc version	2022-05-05 16:25:32 +02:00
q-posev	3886a2c337	Merge branch 'add-python-api' of github.com:TREX-CoE/qmckl into add-python-api	2022-05-05 10:04:58 +02:00
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