150 commits

Author	SHA1	Message	Date
edoapra	4524b64ea0	fix typo	2022-04-12 16:02:12 -07:00
edoapra	b8b9b1fc50	uses libxc and tblite as cache key	2022-04-12 15:59:51 -07:00
edoapra	6703eb4c06	ifort tblite test	2022-04-12 11:49:28 -07:00
Edoardo Aprà	97fabf793c	Update github_actions.yml ... cache key update to use new tblite version instead of cached one	2022-04-08 17:23:08 -07:00
edoapra	2c446bd985	add more modules to xtb test	2022-04-07 12:13:38 -07:00
edoapra	3e43e926da	back to gfortran-9 and default gcc for ELPA	2022-04-07 11:29:16 -07:00
edoapra	8e3280034e	gcc-10 and gfortran-10 for tblite	2022-04-07 09:23:22 -07:00
edoapra	dbaefc8805	gcc-9 and USE_OPENMP=1 for tblite step	2022-04-06 22:26:52 -07:00
edoapra	489269c467	gfortran-9 needed for tblite	2022-04-06 18:23:21 -07:00
edoapra	c77ef99592	github action for tblite interface	2022-04-06 16:11:10 -07:00
edoapra	7211538685	switch to openblas	2022-03-29 17:30:15 -07:00
edoapra	5ec6e75276	github actions step for armci_network=ARMCI	2022-03-29 17:26:30 -07:00
edoapra	51dfb054fe	pass cache-hit result to docker build [ci skip]	2022-03-25 19:37:24 -07:00
edoapra	657f61c55e	fix arch github action	2022-03-03 23:16:40 -08:00
edoapra	0eba1f0b57	docker test once a day	2022-02-25 12:19:57 -08:00
edoapra	233f617af8	switch to ubuntu18 for 64to32	2022-02-25 09:57:36 -08:00
edoapra	b1d8bb9df5	cache key update	2022-02-15 13:21:09 -08:00
edoapra	74431da208	nvfortran openmp step	2022-02-11 22:31:07 -08:00
edoapra	b7cf093905	nvfortran openmp step	2022-02-11 22:30:51 -08:00
edoapra	d7c7ac63b0	analyze more QA output files	2022-02-04 14:12:33 -08:00
edoapra	dc2a2f1fe9	build USE_INTERNALBLAS g.a. step with SIZE=4 and USE_64TO32=y	2022-02-02 11:04:33 -08:00
edoapra	ddbabf7305	added gcc-11 tests	2022-01-29 11:17:56 -08:00
edoapra	e5b9b221be	cache key refresh because of libext changes	2022-01-28 19:32:16 -08:00
edoapra	dc3a772b6c	cache key refresh because of new libxc version	2022-01-28 18:16:44 -08:00
edoapra	207612324f	SIMINT_MAXAM increased to 4 for rittdft tests. cache key updated	2022-01-26 16:10:21 -08:00
edoapra	d3a2991ed7	check pspw_md QA output	2022-01-19 12:00:12 -08:00
edoapra	61aac67323	ubuntu 1804 for ifx	2022-01-19 10:31:22 -08:00
edoapra	0877f2335a	added ifx steps	2022-01-18 21:34:39 -08:00
edoapra	bea65b2ff5	used ubuntu 20.04 by default	2022-01-17 20:31:48 -08:00
edoapra	acb2293a58	refresh cache key	2022-01-17 19:29:44 -08:00
edoapra	7c56a70dd7	install rocm from /etc/apt/	2022-01-14 13:03:48 -08:00
edoapra	8dfba24f9d	added tce step for amdflang	2022-01-14 11:20:12 -08:00
edoapra	cb33a1fddf	added amdflang/amdclang step	2022-01-13 18:49:17 -08:00
edoapra	f7eab55ff2	nvidia hpc sdk 22.1 & aocc 3.2.0	2022-01-10 16:22:38 -08:00
edoapra	33d5a81a28	switch to xcode 13.2.1	2022-01-10 16:07:22 -08:00
edoapra	70cbca23d9	cache key refresh	2022-01-10 12:04:14 -08:00
edoapra	5701656189	moved to the nwchem-wiki repository [ci skip]	2022-01-06 22:15:05 -08:00
edoapra	72851ee822	enabled push changes [ci skip]	2022-01-04 12:28:49 -08:00
edoapra	aea7446b2c	rmoved sparse checkout of archived forum [ci skip]	2022-01-04 11:45:16 -08:00
edoapra	b1d9ce5cb1	sparse checkout of archived forum [ci skip]	2022-01-04 11:42:37 -08:00
edoapra	9aea62fd73	git clone -b [ci skip]	2022-01-04 11:37:13 -08:00
edoapra	85f066db7d	tweak repository name [ci skip]	2022-01-04 11:19:03 -08:00
edoapra	f5162b028e	commit_changes.sh script [ci skip]	2022-01-04 11:12:08 -08:00
edoapra	4ae354d10e	commit_changes.sh script [ci skip]	2022-01-04 11:07:29 -08:00
edoapra	32cb1c9090	sparse checkout of nwchem/contrib/mkdocs [ci skip]	2022-01-04 11:01:01 -08:00
edoapra	a4f4bbb59e	sparse checkout of nwchem/contrib/mkdocs [ci skip]	2022-01-04 10:58:59 -08:00
edoapra	10db987068	sparse checkout of nwchem/contrib/mkdocs [ci skip]	2022-01-04 10:55:51 -08:00
edoapra	49a1c68fdf	changed checkout depth [ci skip]	2022-01-03 19:16:23 -08:00
edoapra	8f1d6ea4b5	reduce output [ci skip]	2022-01-03 17:02:47 -08:00
edoapra	6352ac2d95	timestamp on commit message [ci skip]	2022-01-03 16:50:56 -08:00