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143 Commits

Author SHA1 Message Date
giannozz 38720dc682 Merge branch 'XClib-again' into 'develop' 
quick fix to issue 205

See merge request QEF/q-e!1503
 2021-07-16 20:04:23 +00:00
Ye Luo f74cfd93e1 Change -acc handling in CMake. 2021-07-15 23:12:34 -05:00
Fabrizio Ferrari 7448795d33 quick fix to issue 205 2021-07-15 12:08:15 +00:00
fabrizio22 daf37eb8d9 libxc init - fix for nspin=4 case 2021-07-14 20:16:25 +02:00
fabrizio22 d4e29f676c XClib_test minor fixes 2021-07-13 17:43:08 +02:00
fabrizio22 754600d688 XClib-acc - omp restored 2021-07-09 18:21:33 +02:00
fabrizio22 fac6660a1a XClib-acc - BEEF disabled with openACC 2021-07-09 17:06:04 +02:00
fabrizio22 8a07275396 XClib-acc - GGA corr pol 2021-07-05 18:27:20 +02:00
fabrizio22 7727978d0a XClib-acc - GGA exch pol 2021-07-05 17:59:29 +02:00
fabrizio22 ae37e1c9a4 XClib-acc - GGA unpol 2021-07-05 16:58:39 +02:00
fabrizio22 6f8a8f87b5 XClib-acc - LSDA 2021-07-05 16:51:34 +02:00
fabrizio22 a0bb6deb81 XClib-acc - LDA unpol 2021-07-05 16:46:48 +02:00
fabrizio22 fbe0597c47 dft shortname xml restriction removed for vdw 2021-07-01 22:05:28 +02:00
fabrizio22 737981edf6 XClib - small fix on libxc ext params index 2021-07-01 17:06:36 +02:00
fabrizio22 51f151d4c7 dft names overlaps fix 2021-07-01 14:50:46 +02:00
fabrizio22 407723bc54 XClib - shortnames restriction for xml removed 2021-07-01 10:48:54 +02:00
fabrizio22 5bb9602a96 libxc-more - increased max ID for libxc 2021-06-30 16:27:51 +02:00
fabrizio22 e34ad09d4b libxc-more - possible qe-libxc conflicts fixed 2021-06-30 16:27:51 +02:00
giannozz 5673f1a842 Merge branch 'fix-gnu-warning' into 'develop' 
Tackle GNU warnings.

See merge request QEF/q-e!1439
 2021-06-15 16:31:18 +00:00
Ye Luo c4b9538c5c Tackle GNU warnings. 2021-06-11 23:29:34 -05:00
Hsin-Yu Ko 104d7bf669 safer approach to introduce libxc version printing 2021-06-07 21:04:49 -04:00
Hsin-Yu Ko ae185f2597 simplify version printing 2021-06-07 11:59:52 -04:00
Hsin-Yu Ko 859f2d2d60 remove tailing space 2021-06-07 11:45:39 -04:00
Hsin-Yu Ko 739951a879 add libxc version printing 2021-06-07 11:44:40 -04:00
Hsin-Yu Ko 7eeeefd4c8 libxc mgga rho threshold setting seems to not update the targeted variable 2021-05-31 23:11:21 -04:00
Ye Luo 69fbdcb0b1 Add unit test runner. 2021-05-23 09:58:06 -05:00
Ye Luo 4c419482ac Add XClib unit tests. 2021-05-02 16:00:35 -05:00
Ye Luo 01a13df4b2 Relocate unit tests. 2021-05-02 14:43:11 -05:00
Ikutaro Hamada 289d28131a rename RPBX HHNX to avoid a conflict with PBX 2021-04-10 14:36:11 +09:00
Daniele Cesarini 042a8ca1a0 CMake fixes for shared lib builds and added a CI build for NVHPC 2021-04-06 19:07:49 +00:00
Paolo Giannozzi d926f20601 Cleanup: RPBE was not listed among allowed functionals. Names RPB and RPBX were 
ambiguous: RPB changed to REVX to remember that it belongs to revPBE, not RPBE
 2021-03-02 19:10:12 +01:00
giannozz 37e049ef78 Merge branch 'libxc-cmake' into 'develop' 
cmake with latest libxc release 5.1.2

See merge request QEF/q-e!1337
 2021-02-20 20:44:35 +00:00
fabrizio22 3324592404 fortran erf replaced in XClib 2021-02-18 17:05:10 +01:00
fabrizio22 d6326a2672 libxc minor fixes 2021-02-18 13:50:01 +01:00
fabrizio22 868fdb4b9a two fixes related to libxc ext params 2021-02-17 16:22:33 +01:00
fabrizio22 2a91940e52 cmake with libxc 5.1.2 - adjustments 2021-02-17 16:06:18 +01:00
fabrizio22 56182d55ea cmake with latest libxc release 5.1.2 2021-02-16 16:04:23 +01:00
fabrizio22 65803ce172 XClib - RPBE restored 2021-02-15 20:58:53 +01:00
fabrizio22 a03d63f8e6 XClib - output unit fix 2021-02-15 20:23:10 +01:00
giannozz ba437858fe Merge branch 'develop' into 'develop' 
fix for OMP statements in XClib

See merge request QEF/q-e!1328
 2021-02-12 07:21:47 +00:00
toxa81 bc9d56c63c fix for the OMP statements 2021-02-11 18:43:33 +01:00
fabrizio22 55c697535e fix to small libxc version-related glitches 2021-02-10 17:01:14 +01:00
gusmaogabriels c8d364fcbc FIX: BEEF-vdW inconsistent spinpol handling. 2021-02-06 01:30:55 -05:00
gusmaogabriels cfd77d5b04 FIX: BEEF-vdW incorrect spinpol handling. 2021-02-06 01:07:31 -05:00
giannozz f1e5fe0d8c Merge branch 'make_clean' into 'develop' 
Cleanup of installation scripts and Makefiles

See merge request QEF/q-e!1305
 2021-01-30 08:43:22 +00:00
Paolo Giannozzi 771b7da9f1 Cleanup of installation scripts and Makefiles 2021-01-29 15:59:09 +00:00
Ye Luo ac54718de1 Disable test_qe_xclib 2021-01-28 19:28:45 -06:00
Paolo Giannozzi 229be57edb Script for dependencies and make.depend updated 2021-01-23 22:32:58 +01:00
Pietro Delugas db0da8b0d9 Merge branch 'merge_qegpu' into HEAD 2021-01-22 17:20:50 +01:00
Paolo Giannozzi b71754532d Doc: one misspell fixed, reference to github repository added 
Only needed libraries used in Makefile for LAXlib
 2021-01-22 12:55:33 +00:00