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Author	SHA1	Message	Date
ebylaska	b2db79c846	...EJB	2019-12-14 22:31:43 -08:00
ebylaska	64ed13612c	Merge branch 'master' of https://github.com/nwchemgit/nwchem	2019-12-14 22:25:39 -08:00
ebylaska	ac15b5b26a	Fixed error in reading semicore-stress ...EJB	2019-12-14 22:24:01 -08:00
ebylaska	5929c7db82	Fixed error in reading semicore-stress - call C3dB_r_Read(1,5,tmp2,tmp,-1,-1) + call C3dB_r_Read(1,5,tmp2,tmp,-1,-1,.true.) ...EJB	2019-12-14 22:20:28 -08:00
edoapra	f2dd0af168	restored NOFSCHECK define	2019-12-14 21:16:19 -08:00
NWChem: Open Source High-Performance Computational Chemistry	246b43e0b3	logo size	2019-12-13 15:53:59 -08:00
NWChem: Open Source High-Performance Computational Chemistry	a72b5f3d35	Update index.html	2019-12-13 15:52:00 -08:00
NWChem: Open Source High-Performance Computational Chemistry	d3b5d904c5	Update index.html	2019-12-13 15:44:59 -08:00
NWChem: Open Source High-Performance Computational Chemistry	bbb7cae87c	logo	2019-12-13 15:43:38 -08:00
NWChem: Open Source High-Performance Computational Chemistry	169205b2b5	Set theme jekyll-theme-minimal	2019-12-13 15:41:00 -08:00
NWChem: Open Source High-Performance Computational Chemistry	84e928b1ac	Create index.html	2019-12-13 15:37:22 -08:00
Eric Bylaska	5ab77d26df	added output for grimme5 (-zerom) and grimme6 (-bjm) options.	2019-12-13 00:03:45 -08:00
Eric Bylaska	d4035fe143	added grimme5 (-zerom) and grimme6 (-bjm) options. Also added -num option for Grimme4 (-bj) and Grimme6 (-bjm)....EJB	2019-12-13 00:02:08 -08:00
Eric Bylaska	ae8505015a	Merge pull request #169 from ehermes/occupations ... Implement Marzari-Vanderbilt fractional occupations in nwpw	2019-12-12 21:17:57 -08:00
edoapra	b9498d46d3	removed debug statement	2019-12-10 18:04:53 -08:00
edoapra	3a122a49a4	cray ftn changes	2019-12-10 17:38:06 -08:00
edoapra	9ad06f6406	ducc.F compiles at O2 with ifort. O3 when OPTIMIZE_DUCC is set	2019-12-10 16:53:42 -08:00
edoapra	04fd5ed645	forcing Hashwell target on Skylake HW to avoid travis-ci failures	2019-12-09 16:48:10 -08:00
edoapra	dc5175d382	added LAPACK_FFLAGS for xlf [ci skip]	2019-12-09 18:39:46 -05:00
edoapra	2bbac2e5a4	definition of NWCHEM_TOP [travis skip]	2019-12-06 09:09:42 -08:00
Eric Hermes	442b4d5feb	implement Marzari-Vanderbilt fractional occupations in nwpw	2019-12-05 13:33:54 -08:00
edoapra	4dee93e493	more centos fixes [travis skip]	2019-12-05 10:20:51 -08:00
edoapra	2ae91fdebb	fixing centos8 vm [travis skip]	2019-12-04 15:28:36 -08:00
edoapra	59a3e54b56	define NWCHEM_TOP for centos8 VM [travis skip]	2019-12-04 14:47:06 -08:00
edoapra	316c27b8c1	trying to fix intel/flang builds [travis skip]	2019-12-03 18:46:01 -08:00
edoapra	dc2f93fcec	switch to intel 2019 [travis skip]	2019-12-03 17:20:29 -08:00
edoapra	50f193a5e8	fix for vecs output with molden input	2019-12-03 16:10:49 -08:00
edoapra	aa232d31ae	prop:do_fockbuild rtdb logical to skip fock build	2019-12-03 16:10:44 -08:00
edoapra	b6dbd4ad17	back to intel2018 [travis skip]	2019-12-02 18:34:45 -08:00
edoapra	73a7b843c0	intel 2021 sourcing [travis skip]	2019-12-02 18:20:12 -08:00
edoapra	f397620d0c	switch to ifort 2021 [travis skip]	2019-12-02 15:32:58 -08:00
edoapra	88dea0efe2	restored centos8 build tag [travis skip]	2019-12-02 10:49:34 -08:00
edoapra	d6e4e75b1c	scalapack 2.1.0	2019-11-27 15:31:37 -08:00
edoapra	31c8028bb0	bug fix for molden read	2019-11-27 14:18:11 -08:00
edoapra	425a47563e	latex2e updates https://github.com/nwchemgit/nwchem/issues/167 [ci skip]	2019-11-25 10:57:54 -08:00
edoapra	ebce8a0d01	scp hack between host and guest to get VBox going [travis skip]	2019-11-22 14:52:03 -08:00
edoapra	5f6a81ee02	PATH for centos 8 run stage [travis skip]	2019-11-22 11:01:43 -08:00
edoapra	ab67be90ac	added NWCHEM_TOP in test stage [travis skip]	2019-11-21 19:05:42 -08:00
edoapra	4d499d69d4	sym_get_cart uses 4 row for A and Ainv	2019-11-21 17:05:56 -08:00
edoapra	0944eb5ca1	fix typo [travis skip]	2019-11-21 16:08:12 -08:00
edoapra	8f3d6da05b	replace buggy CI_PROJECT_DIR with NWCHEM_TOP [travis skip]	2019-11-21 16:05:48 -08:00
edoapra	6c483160fe	CI_PROJECT_DIR not working on VirtualBox [travis skip]	2019-11-21 15:43:09 -08:00
edoapra	315df226b6	rhel6 replaced by centos8 vm [travis skip]	2019-11-21 13:47:17 -08:00
edoapra	276a287d99	version 2.1; use FC=mpif90	2019-11-19 19:09:42 -08:00
edoapra	d004ab59e3	spinref=1 for ROHF	2019-11-19 15:37:37 -08:00
edoapra	53df7e671d	scftype char size increased for ROHF	2019-11-19 15:37:02 -08:00
edoapra	1d17aa86e9	unset FC=flang for scalapack cmake [travis skip]	2019-11-19 10:02:44 -08:00
edoapra	abc9b35349	added dft_smear QA test	2019-11-18 21:55:37 -08:00
edoapra	c7f8ab92fb	use scalapack 2.0.2	2019-11-18 21:28:35 -08:00
edoapra	315bee48e2	restore smearing T*S contribution to the total energy removed by commit 035eb7d68d	2019-11-18 18:47:11 -08:00