1725 commits

Author	SHA1	Message	Date
edoapra	0e51fff929	update [ci skip]	2022-02-09 11:19:08 -08:00
edoapra	97749ff2bc	reordered tests [ci skip]	2022-02-04 19:14:03 -08:00
edoapra	11d85c9df4	zora spinspin test https://github.com/nwchemgit/nwchem/issues/244#issuecomment-1028568835 [ci skip]	2022-02-04 19:12:42 -08:00
edoapra	52f7112d84	output update [ci skip]	2022-02-04 17:07:53 -08:00
edoapra	e40d71b342	increased energy accuracy [ci skip]	2022-02-04 15:31:21 -08:00
edoapra	38f05d89e5	move problematic pspw_h2o tests in one place	2022-02-01 11:49:04 -08:00
edoapra	976609cb9a	update	2022-02-01 11:48:21 -08:00
edoapra	62a092d042	update	2022-01-31 13:35:55 -08:00
edoapra	3191754e36	output update	2022-01-28 17:06:24 -08:00
edoapra	3cb886bbef	added zora mp tests [ci skip]	2022-01-27 14:57:15 -08:00
edoapra	55488ccf6b	output update [ci skip]	2022-01-27 14:56:27 -08:00
edoapra	65de851df7	input/output update. tighter ground state	2022-01-26 18:39:44 -08:00
edoapra	44a4dede82	added ritddft tests	2022-01-26 14:53:17 -08:00
Daniel Mejia-Rodriguez	455f9a5797	Add QA tests	2022-01-26 16:29:37 -05:00
edoapra	0801180fe1	input and output update to make test more reproducible [ci skip]	2022-01-20 10:56:31 -08:00
edoapra	27fae8c638	output update [ci skip]	2022-01-20 09:47:59 -08:00
edoapra	ba8b4aa879	extra rounding for cases near .5	2022-01-19 13:44:47 -08:00
edoapra	3d97ee2f06	extra rounding for cases near .5	2022-01-19 11:59:28 -08:00
edoapra	d93ddd0f57	fix for non deterministic output [ci skip]	2022-01-18 18:38:04 -08:00
edoapra	7a252634e4	output update [ci skip]	2022-01-18 18:00:59 -08:00
edoapra	d4f63ff1ed	removed memory input line [ci skip]	2022-01-14 12:02:14 -08:00
edoapra	9047a5c8ee	output refresh	2021-12-08 16:19:27 -08:00
npbauman	94eae1c4bb	Updated the test with newly required keywords	2021-12-08 15:22:32 -08:00
edoapra	f29685d5bd	change for singularity [ci skip]	2021-11-29 18:01:52 -08:00
edoapra	2afe98c0a9	added cd $NWCHEM_TOP/QA for docker	2021-11-15 23:16:41 -08:00
edoapra	a4b03233f2	grid:eaf_size_in_dbl for NOIO runs [ci skip]	2021-11-15 18:53:33 -08:00
edoapra	aa3dfe2e33	update after cosmo changes https://github.com/nwchemgit/nwchem/issues/479 [ci skip]	2021-11-14 17:26:40 -08:00
Edoardo Aprà	290eaeaeac	Merge pull request #478 from dmejiar/cosmo-updates ... Cosmo updates	2021-11-12 17:22:26 -08:00
Daniel Mejia-Rodriguez	0fd703c444	Update QA tests and use MA	2021-11-12 15:42:20 -08:00
edoapra	f6a057fc22	fix out of heap memory error 9fcb2bdb88 https://github.com/nwchemgit/nwchem/issues/476#issuecomment-964791717 [ci skip]	2021-11-12 12:49:16 -08:00
edoapra	7b21660b82	fix out of heap memory error 9fcb2bdb88 https://github.com/nwchemgit/nwchem/issues/476#issuecomment-964791717 [ci skip]	2021-11-10 09:46:05 -08:00
edoapra	9fcb2bdb88	revert commit 955888bd0b	2021-11-08 17:43:05 -08:00
Yuri Victorovich	7b3d60dce7	Fix bash shebangs: make /usr/bin/env find bash in paths ... This is needed on FreeBSD and other systems where bash isn't located in /bin/bash.	2021-11-07 14:06:22 -08:00
edoapra	e41592bdff	fix for freebsd shell [ci skip]	2021-11-05 10:15:13 -07:00
Christian Clauss	0139fb031d	Make bandit a mandatory test and fix some typos	2021-10-30 02:42:13 +02:00
edoapra	df6e77d7c3	ch3 double test for mn functionals	2021-08-03 10:35:43 -07:00
edoapra	397fd68206	revm11 functional	2021-07-30 20:48:51 -07:00
edoapra	ee33330b61	removed ft97 because of github actions failures	2021-07-29 10:22:40 -07:00
edoapra	9dd40a0a34	new season new update [ci skip]	2021-07-15 18:18:28 -07:00
edoapra	c8fbbac1d6	new season new update [ci skip]	2021-07-15 18:16:14 -07:00
edoapra	b72a12b67c	new season new update [ci skip]	2021-07-15 18:13:59 -07:00
edoapra	a70104b438	output update [ci skip]	2021-07-15 17:54:35 -07:00
edoapra	3be7aa43b1	update after commit 61fdf8d37d [ci skip]	2021-07-15 09:29:24 -07:00
edoapra	d88f9aae3f	more libxc qas [ci skip]	2021-07-12 18:37:35 -07:00
edoapra	03e9bffedc	more libxc qas	2021-07-07 19:08:53 -07:00
edoapra	3a7e786aec	more libxc qas [ci skip]	2021-07-02 17:40:51 -07:00
edoapra	6aa1ee0cb9	libxc qas [ci skip]	2021-07-02 17:40:16 -07:00
edoapra	9f3b524e1e	more libxc qas [ci skip]	2021-07-02 16:33:44 -07:00
edoapra	3d044800dd	more libxc qas [ci skip]	2021-07-02 16:33:44 -07:00
edoapra	dba582d009	more libxc qas	2021-07-02 16:33:44 -07:00