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Author SHA1 Message Date
Eric Bylaska
39c05828ed updated 3x3ne COVOS...EJB 2022-10-24 15:33:25 -07:00
ebylaska
08ccc83e84 Adding Ce psp and paw...EJB 2022-04-07 16:03:04 -07:00
ebylaska
765e8ad60d added Pr psps...EJB 2022-04-06 16:40:47 -07:00
ebylaska
4c8c3b24bf adding Nd psp...EJB 2022-04-06 15:19:37 -07:00
ebylaska
4eea20181c added Pm psp...EJB 2022-04-06 13:54:01 -07:00
ebylaska
a5a403868b updates to Sm and Eu psps...EJB 2022-04-06 10:57:16 -07:00
ebylaska
b8c3e7f5dd ...EJB 2022-04-06 09:09:15 -07:00
ebylaska
f5320c7b9a updates to psp and paw libraries...EJB 2022-04-06 08:59:58 -07:00
ebylaska
9c6a47f7fb ...EJB 2022-04-05 09:22:45 -07:00
ebylaska
f01629acb5 adding Lu psp...EJB 2022-04-05 09:12:18 -07:00
ebylaska
666fa83019 added Ce and Lu paw...EJB 2022-04-05 07:54:23 -07:00
ebylaska
b25677d368 ...EJB 2022-04-04 18:19:38 -07:00
ebylaska
abdc57e61e adding Lanthanide paw potentials...EJB 2022-04-04 17:09:06 -07:00
ebylaska
2c30bac2b7 adding Nd psp and paw...EJB 2022-04-03 20:08:23 -07:00
ebylaska
dde7da30ba adding Dy psp...EJB 2022-04-03 17:27:33 -07:00
ebylaska
4e618f4848 ...EJB 2022-04-02 22:51:41 -07:00
ebylaska
e57c9dce06 adding Ho psp 2022-04-02 22:51:24 -07:00
ebylaska
81961cd648 adding Er psps...EJB 2022-04-02 22:36:01 -07:00
ebylaska
6e96185952 ...EJB 2022-04-02 21:27:39 -07:00
ebylaska
7b8dc93a6a adding Tm psps...EJB 2022-04-02 21:24:30 -07:00
ebylaska
f7cc9eb0fb ...EJB 2022-04-02 12:22:39 -07:00
ebylaska
6b04392210 ...EJB 2022-04-01 11:42:00 -07:00
ebylaska
8961deed26 added Yb paw potential...EJB 2022-04-01 11:24:25 -07:00
ebylaska
a6cdaafda5 added Yb TM psp...EJB 2022-04-01 11:21:48 -07:00
Eric Bylaska
4d5a1e96ab ...EJB 2022-03-27 20:48:02 -07:00
Eric Bylaska
a0fcc5e6a7 ...io bug fix...EJB 2022-02-28 17:20:34 -08:00
ebylaska
90aec14883 Merge branch 'eric-features' of https://github.com/nwchemgit/nwchem into eric-features 2022-02-21 16:23:52 -08:00
ebylaska
fc8ff7420b changed formatting of CHECK file...EJB 2022-02-21 16:23:23 -08:00
Eric Bylaska
c352330a35 Merge branch 'master' into eric-features 2022-02-09 15:58:50 -08:00
Eric Bylaska
f0d8849e87 Merge branch 'eric-features' of https://github.com/nwchemgit/nwchem into eric-features 2022-02-09 15:58:06 -08:00
edoapra
0e51fff929
update [ci skip] 2022-02-09 11:19:08 -08:00
edoapra
f7ca63ff31
back to situation for path_len as before commit a982ab629f 2022-02-08 17:42:34 -08:00
edoapra
9bf5c3fcbf
maxlength to 256 2022-02-08 16:39:04 -08:00
Eric Bylaska
13a812258c added 3x3ne option...EJB 2022-02-08 15:14:22 -08:00
edoapra
58f4b6f021
deprecate use of DGOP 2022-02-08 13:03:14 -08:00
edoapra
32d25d3eff
update arm64 nvfortran patch 2022-02-08 13:03:14 -08:00
edoapra
8361026835
set USE_ASAN to trigger https://github.com/google/sanitizers/wiki/AddressSanitizer 2022-02-08 13:03:10 -08:00
Edoardo Aprà
73f41100f3
Merge pull request #518 from dmejiar/master 
bug fixes detected using ASAN
 2022-02-08 13:00:53 -08:00
Daniel Mejia-Rodriguez
a982ab629f bug fixes detected using ASAN 2022-02-08 15:01:30 -05:00
edoapra
a18023bc3e
-fPIC for nvfortran/pgf90 [ci skip] 2022-02-07 23:03:27 -08:00
edoapra
0560fdd280
get MPIF90 from env. added BUILD_MPICH path 2022-02-07 18:23:43 -08:00
Eric Bylaska
13940251af Merge branch 'master' into eric-features 2022-02-07 15:48:55 -08:00
Eric Bylaska
3dfb09db22 Added r2SCAN and SCAN updates. Also, Duo's COVOs updates...EJB 2022-02-07 15:45:08 -08:00
Eric Bylaska
5f962f7e4b
Merge pull request #488 from nwchemgit/eric-features 
Eric features
 2022-02-07 15:40:48 -08:00
Eric Bylaska
0231ade230 Merge branch 'master' into eric-features 2022-02-07 12:02:57 -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
Eric Bylaska
fc38b13d98 Merge branch 'master' into eric-features 2022-02-04 18:08:15 -08:00
Edoardo Aprà
8f66944171
Merge pull request #517 from dmejiar/master 
Remove garbage output
 2022-02-04 18:01:44 -08:00
edoapra
52f7112d84
output update [ci skip] 2022-02-04 17:07:53 -08:00