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Author	SHA1	Message	Date
q-posev	e05b589e79	Add qmckl_dgemm_safe proxy function	2022-08-22 12:05:28 +02:00
q-posev	0e8161ca1f	Use the oldest-supported-numpy meta package	2022-08-22 10:13:01 +02:00
q-posev	ada19167c7	Add macro for qmckl_last_error function	2022-08-18 19:22:52 +02:00
Anthony Scemama	5fffb52513	Fixed Fortran interface for MOs	2022-08-18 16:13:51 +02:00
Anthony Scemama	5666b52d92	Added qmckl_mo_basis_select_mo	2022-08-17 13:42:17 +02:00
Anthony Scemama	d5289057cd	Documentation in MOs	2022-08-17 12:56:57 +02:00
Anthony Scemama	5512c1b41c	Fixed bug in ao_value	2022-08-14 16:09:58 +02:00
vijay	cbabbd8490	Merge branch 'master' into qmckl_dgemm_integration	2022-08-11 15:45:51 +02:00
Anthony Scemama	725e488199	Fortran interface for qmckl_last_error	2022-08-10 16:19:33 +02:00
v1j4y	9a5178b011	Fixed indices caused by typo.	2022-08-09 17:09:09 +02:00
v1j4y	e822694a56	Protected qmckldgemm stuff with ifdefs.	2022-08-09 16:11:40 +02:00
v1j4y	46a26c7028	Added modified qmckl_blas including qmckl_dgemm_tiled_avx2 call.	2022-08-09 16:01:48 +02:00
v1j4y	e0513e6d4a	Configure script for qmckl_dgemm.	2022-08-09 16:01:26 +02:00
vijay	f5d3d446a3	Merge branch 'TREX-CoE:master' into qmckl_dgemm_integration	2022-08-09 09:21:01 +02:00
Anthony Scemama	92e67bec20	Merge pull request #85 from v1j4y/fix_build_python3 ... Fix for compatibility with python3.	2022-08-08 18:18:16 +02:00
v1j4y	3d4649d7d8	Fix for compatibility with python3.	2022-08-08 17:22:14 +02:00
vijay	921908f0e0	Merge pull request #7 from TREX-CoE/master ... merge master	2022-08-08 16:31:23 +02:00
Anthony Scemama	a2b4e515e8	Bump version to 0.3.1	2022-08-07 16:01:03 +02:00
Anthony Scemama	0d9b748701	Fixed python-test	2022-08-07 15:43:52 +02:00
Anthony Scemama	60ef0dc7a6	Redesign walkers	2022-08-07 15:28:00 +02:00
Anthony Scemama	7ad69a5426	Introduced qmckl_last_error	2022-08-02 14:12:58 +02:00
Anthony Scemama	2aa904bed9	auto-generation of providers	2022-08-02 14:12:58 +02:00
q-posev	9d64ff74e1	Add Guix manifest to the distribution	2022-07-28 14:48:57 +02:00
q-posev	facc5bd7cc	Add installation instructions for Guix users	2022-07-28 13:29:57 +02:00
q-posev	3cbe893a8a	Final modifications in the Guix manifest ... Added SWIG input to make the dev build pass, otherwise the installation of the python_DATA files fails. This has to be fixed in the upstream build system!	2022-07-28 13:00:25 +02:00
q-posev	26f8a1b906	Adapt htmlize installer for the case of existing git submodule	2022-07-28 12:02:18 +02:00
q-posev	d47d5c182b	Add emacs-htmlize as git submodule	2022-07-28 11:11:14 +02:00
q-posev	fe9050c29b	Add manifests for Guix packages	2022-07-27 20:57:20 +02:00
q-posev	b33d6e523d	Replace python2 with general python	2022-07-27 19:48:24 +02:00
q-posev	85a0d48557	Drop the use of git command to get data files	2022-07-27 19:30:43 +02:00
Anthony Scemama	ed953cf9b6	Merge pull request #82 from TREX-CoE/fix-memory-leaks ... Fix memory leaks and add AddressSanitizer	2022-07-11 11:04:07 +02:00
Anthony Scemama	9711f2699c	Merge branch 'master' into add-python-api	2022-07-11 11:01:07 +02:00
Anthony Scemama	c497bcedab	Merge branch 'master' into fix-memory-leaks	2022-07-11 10:56:25 +02:00
Anthony Scemama	4f573a4d07	If swig not found, don't fail	2022-07-11 10:55:47 +02:00
Anthony Scemama	1641d50583	Update Makefile.am	2022-07-11 10:38:53 +02:00
q-posev	df2db1bd2a	Separate basic and debug builds in CI	2022-07-11 10:38:39 +02:00
q-posev	c4205ed2f8	Revert "AddressSanitizer is now included in the DEBUG build" ... This reverts commit de367f9126.	2022-07-11 10:36:37 +02:00
q-posev	de367f9126	AddressSanitizer is now included in the DEBUG build	2022-07-11 10:31:40 +02:00
q-posev	1600041f6c	Fix the qmckl_context test to pass in DEBUG mode	2022-07-11 10:21:16 +02:00
q-posev	9ec3d19777	Add AddressSanitizer to the debug configure	2022-07-11 10:20:50 +02:00
q-posev	cdd3d91e3a	Fix Jastrow test	2022-07-11 10:09:34 +02:00
q-posev	b8f0142597	Merge branch 'master' into fix-memory-leaks	2022-07-11 09:47:24 +02:00
q-posev	062e06693a	Fix qmckl_memory test	2022-07-11 09:46:13 +02:00
Anthony Scemama	e08456bd61	Introduced write_provider org functions	2022-07-09 13:11:20 +02:00
Anthony Scemama	8ee9e9dcca	check mask in jastrow	2022-07-09 11:34:38 +02:00
Anthony Scemama	21a9d6c51e	mask in MOs	2022-07-09 11:17:52 +02:00
q-posev	f1f83d1582	Include the CI steps with AddressSanitizer	2022-07-08 17:52:34 +02:00
q-posev	daf85efe67	Fix some memory leaks in the tests	2022-07-08 17:43:11 +02:00
Anthony Scemama	6ba83ee33f	Avoid duplicate storage of constant parameters in nucleus and electron	2022-07-08 09:43:42 +02:00
Anthony Scemama	06e6221d33	Avoid duplicate storage of constant parameters in AO	2022-07-08 09:15:17 +02:00