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19257 Commits

Author SHA1 Message Date
giannozz 79638c21c2 Merge branch 'remake_deps' into 'develop' 
Script for dependencies and make.depend updated

See merge request QEF/q-e!1290
 2021-01-23 22:08:18 +00:00
Paolo Giannozzi 229be57edb Script for dependencies and make.depend updated 2021-01-23 22:32:58 +01:00
giannozz a2f39e3518 Merge branch 'small_fixes' into 'develop' 
Minor fixes

See merge request QEF/q-e!1288
 2021-01-23 15:46:38 +00:00
giannozz a13bb0cf23 Merge branch 'fix-cmake-gpu' into 'develop' 
Fixed cmake files after cpu-gpu merge

See merge request QEF/q-e!1289
 2021-01-23 14:50:25 +00:00
Daniele Cesarini d462b73a6a Fixed cmake files for cpu-gpu merge 2021-01-23 12:42:52 +01:00
Paolo Giannozzi aacd111ce6 Configure minor fixes; version number updated to 6.7GPU; 
bug fix in "cube" file by Satomichi Nisihara
 2021-01-23 08:24:56 +00:00
Pietro Delugas db0da8b0d9 Merge branch 'merge_qegpu' into HEAD 2021-01-22 17:20:50 +01:00
giannozz f4e957a3eb Merge branch 'clean_utxlib' into 'develop' 
cuda_util.f90 is no longer needed

See merge request QEF/q-e!1286
 2021-01-22 16:12:37 +00:00
giannozz be07a68218 Merge branch 'smallthings' into 'develop' 
Doc: one misspell fixed, reference to github repository added

See merge request QEF/q-e!1287
 2021-01-22 16:12:14 +00:00
Pietro c75b94d359 Merge branch 'syncqe8' into 'gpu-develop' 
Aligned q-e-gpu/develop to q-e/develop

See merge request QEF/q-e-gpu!34
 2021-01-22 13:20:53 +00:00
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
Pietro Bonfa 94b889c198 cuda_util is now part of devxlib 2021-01-22 10:59:28 +01:00
Pietro Bonfa 9bdc78ac9b Removed orphaned files 2021-01-22 10:18:14 +01:00
Pietro Bonfa 5f297008c0 Removed old implementation of GPU accelerated XC funcitonals 2021-01-21 20:01:35 +01:00
Pietro Bonfa c319983c71 Do not compile old accelerated XC 2021-01-21 19:28:19 +01:00
Pietro Bonfa 0c285826d2 Merge branch 'develop' into syncqe8 2021-01-21 19:27:49 +01:00
giannozz 77e8f45eca Merge branch 'pgi_and_beef' into 'develop' 
More PGI glitches with beef

See merge request QEF/q-e!1285
 2021-01-21 09:22:11 +00:00
Paolo Giannozzi bdbba8dc40 More PGI glitches with beef 
pgcc v.19 (still used by the buildbot) needs -c11 to compile
 2021-01-21 08:41:57 +00:00
giannozz e71c960444 Merge branch 'reorg-xclib-beef' into 'develop' 
[CMake] Split qe_libbeef target from qe_xclib

See merge request QEF/q-e!1284
 2021-01-20 19:52:30 +00:00
Ye Luo ac846d8cd2 Move libbeef files back to XClib due to Makefile. 2021-01-20 13:20:07 -06:00
Ye Luo 575a619273 Move libbeef files to XClib/libbeef 2021-01-20 13:05:01 -06:00
Ye Luo 568a0c4849 Merge branch 'beef' into 'develop' 
No external/libbeef

See merge request QEF/q-e!1283
 2021-01-20 18:45:18 +00:00
Paolo Giannozzi 0b1e2aac5a Libbeef removed 2021-01-20 19:11:18 +01:00
Paolo Giannozzi 4e148c3c7f Small libbeef alignment 2021-01-20 19:06:53 +01:00
giannozz 587024dd6c Merge branch 'examples' into 'develop' 
Instructions for running examples collected into a single file

See merge request QEF/q-e!1280
 2021-01-20 15:33:09 +00:00
giannozz 614c68e62e Merge branch 'XClib_minor' into 'develop' 
XClib minor

See merge request QEF/q-e!1281
 2021-01-20 15:32:49 +00:00
fabrizio22 d3f5aa012f XClib test docs update 2021-01-20 14:07:41 +01:00
fabrizio22 9b5d6aff7e XClib test compilation fixes 2021-01-20 13:36:43 +01:00
Paolo Giannozzi b955360ebc Note added to configure 2021-01-20 08:18:10 +00:00
Pietro b8776f4964 Merge branch 'syncqe7' into 'gpu-develop' 
Align q-e-gpu/gpu-develop to q-e/develop

See merge request QEF/q-e-gpu!33
 2021-01-19 22:16:25 +00:00
Pietro d1ec367d9d Aligned gpu-develop branch with develop from QEF/q-e. 2021-01-19 22:16:25 +00:00
Paolo Giannozzi 0b7c6cda37 Instructions for running examples collected into a single file 2021-01-19 14:19:23 +01:00
giannozz f561d59d20 Merge branch 'develop-qe' into 'develop' 
fix a bug in noncollinear case

See merge request QEF/q-e!1279
 2021-01-18 16:26:18 +00:00
Ye Luo 8ba78bdde6 Merge branch 'develop' into 'develop' 
CMake support for CUDA

See merge request QEF/q-e!1267
 2021-01-18 14:50:50 +00:00
Daniele Cesarini 586f66aadf Introduce CUDA support in CMake with some refactoring. 2021-01-18 14:50:50 +00:00
Oscar Baseggio 78e82d1cb0 fix a bug in noncollinear case 
anda remove 2 useless initializations
 2021-01-18 11:46:50 +01:00
Ye Luo b9c4ed6df1 Merge branch 'misc_fixes' into 'develop' 
Fixes and doc

See merge request QEF/q-e!1278
 2021-01-16 17:36:13 +00:00
Paolo Giannozzi 356aeaae79 Small updates 2021-01-16 09:31:54 +00:00
Paolo Giannozzi a8f20ea351 Fixes and doc 
Fix serial compilation of xclib_test; fix ELF with nspin=2; small updates
to the documentation
 2021-01-16 08:54:31 +00:00
giannozz 66e40e88d1 Merge branch 'makedep' into 'develop' 
Small problem with makedep, make.depend updated

See merge request QEF/q-e!1277
 2021-01-15 16:44:48 +00:00
giannozz 4474537eac Merge branch 'XClib' into 'develop' 
Xclib

See merge request QEF/q-e!1276
 2021-01-15 16:19:31 +00:00
Paolo Giannozzi ad4120fc97 Small problem with makedep, make.depend updated 2021-01-15 16:13:55 +00:00
giannozz d99ce05cf0 Merge branch 'xc_lib' into 'develop' 
XClib

See merge request QEF/q-e!1274
 2021-01-15 15:50:06 +00:00
fabrizio22 47b6ef8859 XClib - doc updates (user guide) 2021-01-14 23:13:04 +01:00
giannozz cb3ff9d9e4 Merge branch 'fix_para_init' into 'develop' 
Fix laxlib initialization

See merge request QEF/q-e!1271
 2021-01-14 17:13:25 +00:00
giannozz b22895895d Merge branch 'requests' into 'develop' 
Minor bugfixes

See merge request QEF/q-e!1272
 2021-01-14 17:13:13 +00:00
fabrizio22 f017817921 XClib - routines for libxc ext params 2021-01-14 17:26:45 +01:00
fabrizio22 79a4dd80bf XClib - libxc initialization 2021-01-14 16:01:58 +01:00
Paolo Giannozzi 35f752c9aa Cleanup 2021-01-14 13:18:29 +00:00
Paolo Giannozzi 5f59ee72be Workaround to prevent annoying and confusing errors when closing laxlib after 
recent changes. The present solution is suboptimal: laxlib should ideally be
initialized just before using it and closed just after using it, but it is not
obvious to figure out when it is actually used in the phonon code.
 2021-01-14 13:15:51 +00:00