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20606 Commits

Author SHA1 Message Date
giannozz 35556c0791 Merge branch 'fix_hp' into 'develop' 
Change the format of printing chi matrices in HP

See merge request QEF/q-e!1484
 2021-07-09 17:25:20 +00:00
Iurii Timrov 43df6f5c70 Change the format of printing chi matrices in HP 2021-07-09 17:25:20 +00:00
giannozz a128de5dbb Merge branch 'cleanup' into 'develop' 
QHA and PlotPhon removed

See merge request QEF/q-e!1482
 2021-07-09 17:24:30 +00:00
giannozz 1760281527 Merge branch 'cusolver-fix' into 'develop' 
Initialize CUSolver only once

Closes #283

See merge request QEF/q-e!1479
 2021-07-09 17:24:11 +00:00
Marios Zacharias b6a6b8d6f1 EPW Makefiles are modified so that ZG executables are compiled with "make epw" 
ZG folder is renamed from "ZG_displacement" to "ZG" (looks nicer)
tar file containing the example of JDOS is replaced by the folder "example"
"doc" folder is added containing a tutorial and a file describing the input variables
README is also updated accordingly (minor changes)
 2021-07-09 11:30:16 -05:00
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
Ye Luo 1a04175a50 Merge branch 'cmake-static-build' into 'develop' 
[CMake] Introduce QE_ENABLE_STATIC_BUILD

See merge request QEF/q-e!1486
 2021-07-09 14:36:30 +00:00
Ye Luo d1508ecab4 Introduce QE_ENABLE_STATIC_BUILD 2021-07-09 08:37:06 -05:00
giannozz c8ae354ec0 Merge branch 'develop' into 'develop' 
Update link to developers mailing list in CONTRIBUTING.md

See merge request QEF/q-e!1483
 2021-07-08 13:31:10 +00:00
Martin Grigorov d4e03b8500 Update link to developers mailing list in CONTRIBUTING.md 2021-07-08 11:45:18 +00:00
Ye Luo a0bc4c7e44 Merge branch 'fix_cmake_for_nvtx' into 'develop' 
[CMake] add linking to libnvToolsExt.so when find_package for CUDAtoolkit is not called

See merge request QEF/q-e!1481
 2021-07-08 06:51:06 +00:00
Ye Luo 3e0102c194 -cuda is needed for NVTX lib. 2021-07-08 00:53:05 -05:00
Paolo Giannozzi 7028cb3e36 Maybe safer to remove from cMake as well 2021-07-07 21:56:53 +02:00
Paolo Giannozzi 20bffe6211 QHA and PlotPhon removed 
No reason to keep no longer maintained QHA and PlotPhon into the repository
 2021-07-07 21:50:18 +02:00
Ye Luo 10de575013 Add a linking check for libnvToolsExt.so 2021-07-07 14:44:11 -05:00
Xiao Zhang 2448f65b0d Merge branch 'typo_fix' into 'EPWschool2021' 
typo fix in indabs.f90

See merge request epw/q-e!48
 2021-07-07 16:03:19 +00:00
Xiao Zhang 7c1d92f852 typo fix in indabs.f90 2021-07-07 11:59:59 -04:00
Pietro Delugas 2ee4ecff0e [CMake] add linking to libnvToolsExt.so when find_package for CUDAtoolkit is not called 2021-07-07 16:33:56 +02:00
giannozz 4dec0ccc59 Merge branch 'pedantic' into 'develop' 
Small fixes for "pedantic" compilation

See merge request QEF/q-e!1480
 2021-07-05 21:23:38 +00:00
Paolo Giannozzi 90a0de8e13 Small fixes for "pedantic" compilation 2021-07-05 22:22:53 +02:00
giannozz 305f46b881 Merge branch 'hyk.wf-nvhpc-bug' into 'develop' 
[CP] Workaround for NVHPC Compiler Issue When Reusing Scratch Buffer

See merge request QEF/q-e!1478
 2021-07-05 19:57:32 +00:00
Pietro Bonfa 2ad5b4244a OMP safety check moved outside initialization 2021-07-05 20:33:51 +02:00
giannozz 15e69a710c Merge branch 'fix_proj_so' into 'develop' 
make d_matrix_so use rot_ylm and lmaxx from upflib

See merge request QEF/q-e!1477
 2021-07-05 17:25:23 +00:00
Hsin-Yu Ko 823a7bd32a Merge branch 'develop' into hyk.wf-nvhpc-bug 2021-07-05 12:31:14 -04:00
fabrizio22 8a07275396 XClib-acc - GGA corr pol 2021-07-05 18:27:20 +02:00
Hsin-Yu Ko eb79684f3b More elegant workaround by Ye Luo 2021-07-05 12:23:35 -04:00
Pietro Bonfa 2a429c78ef Saving CUSolver handle. Fixes #283. 2021-07-05 18:12:41 +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
giannozz 2cc4e65540 Merge branch 'develop' into 'develop' 
changing how the QE interface toward EPIq reads the wavefunctions

See merge request QEF/q-e!1474
 2021-07-05 14:19:09 +00:00
Pietro Delugas e6f08b8153 make d_matrix_so use rot_ylm and lmaxx from upflib 
this fixes a small issue in d_matrix_so.
Still to check for similar issues in PP directory
 2021-07-05 11:49:35 +02:00
Hsin-Yu Ko 25e000d659 undo accidental change of fox 2021-07-04 23:36:26 -04:00
Hsin-Yu Ko 3f5fd5ff62 Merge branch 'develop' into hyk.wf-nvhpc-bug 2021-07-04 16:16:46 -04:00
giannozz 284743a883 Merge branch 'develop' into 'develop' 
Electron-phonon with non-collinear magnetism

See merge request QEF/q-e!1389
 2021-07-04 17:58:47 +00:00
Hsin-Yu Ko 5ff2c96dc5 workaround for serial case 2021-07-03 21:36:52 -07:00
giannozz 2198000103 Merge branch 'libxc-extension' into 'develop' 
XClib/libxc: some minor and less minor adjustments

See merge request QEF/q-e!1470
 2021-07-03 16:38:41 +00:00
giannozz d602ec1224 Merge branch 'slab_decomposition_in_cp' into 'develop' 
set Slab decomposition as default in cp.x

See merge request QEF/q-e!1475
 2021-07-03 16:30:39 +00:00
giannozz 68d403fce4 Merge branch 'dftd3_onceagain' into 'develop' 
More DFT-D3 problems

See merge request QEF/q-e!1476
 2021-07-03 16:30:15 +00:00
Paolo Giannozzi 0fe81df830 Oh well ... an array wasn't initialized to zero 2021-07-03 09:31:09 +02:00
Pietro Delugas 24ef9797c2 set Slab decomposition as default in cp.x 2021-07-02 18:28:15 +02:00
giannozz bf14693022 Merge branch 'dftd3_again' into 'develop' 
Various problems

See merge request QEF/q-e!1469
 2021-07-02 16:00:06 +00:00
giannozz 2bcbf0de21 Merge branch 'develop' into 'dftd3_again' 
# Conflicts:
#   Doc/release-notes
 2021-07-02 15:02:09 +00:00
Paolo Giannozzi 92869b5eda Release notes updated 2021-07-02 16:59:38 +02:00
giannozz 8921e72752 Merge branch 'fix_hubbard' into 'develop' 
Bugfix: Restart for DFT+U+V was not working

See merge request QEF/q-e!1473
 2021-07-02 14:58:48 +00:00
giannozz 0f1f4c0ba7 Merge branch 'exp_upf_r-grids' into 'develop' 
Bugfix in ld1.x: allocate upf%r and upf%rab

See merge request QEF/q-e!1472
 2021-07-02 14:58:21 +00:00
babby 690ff6db67 changing how the QE interface toward EPIq read the wavefunctions fixed 2021-07-02 15:46:34 +02:00
h-mori4 3ef03a291b Remove some comments. 2021-07-02 22:21:42 +09:00