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Author	SHA1	Message	Date
NWChem: Open Source High-Performance Computational Chemistry	d0d141fdfb	Merge pull request #746 from edoapra/release-7-2-0 ... changes from master branch	2023-03-04 16:41:32 -08:00
edoapra	f571067fa2	add sodft test	2023-03-04 09:25:41 -08:00
edoapra	2e778c76e0	dftd3_c6cn	2023-03-04 09:25:41 -08:00
edoapra	a0e77f1622	qa tests for external libxc	2023-03-04 09:25:40 -08:00
edoapra	345c3a9d5b	added bas_details qa test	2023-03-04 09:25:40 -08:00
edoapra	38f5bf74fa	check mpich cache	2023-03-04 09:23:08 -08:00
edoapra	b8b651552f	restore mpich directories	2023-03-04 09:23:07 -08:00
edoapra	b94b06c154	new arg added	2023-03-04 09:23:07 -08:00
edoapra	060c5a4f47	remove cache apps	2023-03-04 09:23:07 -08:00
edoapra	d4dbd71576	added back_to_atguess and scf_dftguess	2023-03-04 09:23:06 -08:00
edoapra	962d019ba5	fix print options	2023-03-04 09:23:06 -08:00
edoapra	8260ff11f7	debug =0	2023-03-04 09:23:06 -08:00
edoapra	9c527b229d	strip debug symbols	2023-03-04 09:23:05 -08:00
edoapra	79d7c44b66	print cache size	2023-03-04 09:23:05 -08:00
edoapra	b0881d30e0	set dftguess calls dft/hfexch from a scf task	2023-03-04 09:23:05 -08:00
edoapra	dec7cefc12	back_to_atguess directive: if d_e > 1d-1 after back_to_atguess cycles, back to at guess	2023-03-04 09:23:04 -08:00
edoapra	c974f519eb	cat config.log on failure	2023-03-04 09:21:29 -08:00
Jochen Autschbach	cb55e4f911	updated IBO construction to allow for occupied and virtuals. ... localization input and driver were updated, along with the QA job localize-ibo-aa. nwparse.pl now tests for completion of IBO run	2023-03-04 09:21:09 -08:00
edoapra	249cb1f433	fix [ci skip]	2023-03-04 09:20:53 -08:00
edoapra	beb2622043	fix [ci skip]	2023-03-04 09:20:18 -08:00
edoapra	ea76c32465	tweak nprocs [ci skip]	2023-03-04 09:19:21 -08:00
edoapra	e79ee6344c	fix lib name	2023-02-26 10:15:49 -08:00
edoapra	a56f99300a	rename libxc libxc to libnwc_xc* to avoid using system libxc libs when USE_LIBXC=1	2023-02-26 10:15:39 -08:00
edoapra	8fb7c223bd	brew detection only on mac	2023-02-24 15:31:46 -08:00
edoapra	aae0e105a4	guess location of hwloc without pkg-config	2023-02-23 17:15:07 -08:00
edoapra	11873d6bc6	guess location of hwloc without pkg-config	2023-02-23 17:14:49 -08:00
edoapra	0ae094fab1	compiler updates	2023-02-23 17:14:24 -08:00
edoapra	c0a37c8dd2	update	2023-02-05 14:55:55 -08:00
NWChem: Open Source High-Performance Computational Chemistry	feddab9da6	Merge pull request #731 from edoapra/release-7-2-0 ... Release 7.2.0 updates	2023-02-03 15:41:12 -08:00
edoapra	b80cc23ce6	always print roots decrease	2023-02-03 09:47:16 -08:00
edoapra	a091110664	redefined nstates if tddft_iguess has decreased nroots	2023-02-03 09:47:15 -08:00
edoapra	0608308267	fix undefiened	2023-02-03 09:47:15 -08:00
edoapra	3d77028c25	mirroring no longer default	2023-02-03 09:45:17 -08:00
edoapra	98062a351a	debug ga_destroy failure	2023-02-03 09:45:17 -08:00
edoapra	b164a38584	fix undefined	2023-02-03 09:45:16 -08:00
edoapra	b556e5f295	check memory for mirroring	2023-02-03 09:45:16 -08:00
edoapra	222f9a0aad	disable mirroring with mp2:tuhfreplicated=f	2023-02-03 09:44:40 -08:00
edoapra	542e7776d5	LIBXC_MODDIR location of libxc f90 modules eg. fedora /usr/lib64/gfortran/modules	2023-01-21 18:17:21 -08:00
edoapra	21a9372b96	fix setuptools vulnerability	2023-01-21 12:12:46 -08:00
edoapra	ceeecfa623	NO_NWPWXC_VDW3A=1 triggers nwpwxc_vdw3a_stub.F instead of downloading dftd3 https://github.com/nwchemgit/nwchem/issues/723	2023-01-20 23:35:53 -08:00
edoapra	dc8ddbdd03	retry wget	2023-01-20 23:35:53 -08:00
edoapra	e6c4e5ae0d	fix stray \ grep warning	2023-01-20 23:35:52 -08:00
edoapra	422811066e	replace egrep with grep to keep fedora happy	2023-01-20 23:35:52 -08:00
edoapra	b30d353f4e	retry wget	2023-01-20 23:35:51 -08:00
edoapra	eb744ccf36	use dftd3 method to address zero small denominators	2023-01-20 23:35:51 -08:00
edoapra	75819c7c64	dftd3_c6cn	2023-01-20 23:34:26 -08:00
edoapra	33bbd14112	tightened tolerances [ci skip]	2023-01-20 23:34:26 -08:00
edoapra	8097b504e2	ccca tests [ci skip]	2023-01-20 23:34:25 -08:00
edoapra	0b798636ee	memory line [ci skip]	2023-01-20 23:33:47 -08:00
edoapra	ac6f2be2d2	qemu and buildkit images to speed up	2023-01-20 21:30:41 -08:00