scnc
/
quantum-espresso
mirror of https://gitlab.com/QEF/q-e.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity
20,711 Commits 5 Branches 40 Tags 1.8 GiB
Commit Graph

20711 Commits

Author SHA1 Message Date
Pietro Delugas ae92f173ce Merge branch 'update_version' into 'develop' 
[skip-CI] changing version number and schema version

See merge request QEF/q-e!1501
 2021-07-16 09:03:40 +00:00
Pietro Delugas e5621074bd [skip-CI] changing version number and schema version 2021-07-16 10:49:30 +02:00
Ye Luo d4ec51f1dd Merge branch 'update-cmake-ci' into 'develop' 
[CMake] fix OpenACC handling in CMake and enable it in CI

See merge request QEF/q-e!1500
 2021-07-16 05:21:54 +00:00
Ye Luo d5b27c99a9 Enable OpenACC in CI. 2021-07-15 23:17:27 -05:00
Ye Luo 9fcceff6cb Split xspectra_utils.f90 from xspectra.f90. 2021-07-15 23:16:59 -05:00
Ye Luo 48cf6c3bf3 Fix CMake multi inclusion. 2021-07-15 23:16:54 -05:00
Ye Luo f74cfd93e1 Change -acc handling in CMake. 2021-07-15 23:12:34 -05:00
Hyungjun Lee 5a719ca274 Merge branch 'develop' into 'develop' 
Revert dmewan2bloch and replace related benchmarks

See merge request QEF/q-e!1499
 2021-07-15 21:41:52 +00:00
Hyungjun Lee e9fa280b87 Remove numerically unstable operations 2021-07-15 16:32:22 -05:00
giannozz 55f285685c Merge branch 'doc-again' into 'develop' 
Doc and misc small problems

Closes #351

See merge request QEF/q-e!1494
 2021-07-15 17:53:34 +00:00
Paolo Giannozzi 27afde2381 Some more updates to a desperately incomplete documentation 2021-07-15 18:52:03 +02:00
Paolo Giannozzi ccf9b79e50 Reference to mpi "world" communicator removed from CUDA summary 2021-07-15 18:03:43 +02:00
Paolo Giannozzi 6d162b2671 Potential trouble reading upf v.1 
Not sure when and why the variable upf%typ was dimensioned to 20 characters:
- it should be 4 characters at most
- it may be incorrectly read from some upf v.1 files
Should fix issue #351
 2021-07-15 17:37:51 +02:00
Fabrizio Ferrari 7448795d33 quick fix to issue 205 2021-07-15 12:08:15 +00:00
giannozz 327a638b68 Merge branch 'XClib-libxc-minor' into 'develop' 
XClib-libxc minor fixes

See merge request QEF/q-e!1496
 2021-07-15 08:59:35 +00:00
giannozz d3c076accc Merge branch 'develop' into 'develop' 
Quick fixes to enable using the number of k pools larger than the number of k points in ph.x

See merge request QEF/q-e!1497
 2021-07-15 08:47:03 +00:00
Samuel Poncé 4524a4703b Update README.md 2021-07-15 08:24:58 +00:00
H. Lee 9ca153f9a1 Quick fixes in PHonon 2021-07-14 22:43:37 +02:00
Hyungjun Lee 7b48f50f59 Merge branch 'develop' into 'develop' 
Restore [pw_electric/] in test-suite/jobconfig

See merge request QEF/q-e!1495
 2021-07-14 20:16:35 +00:00
Hyungjun Lee 79236913a6 Update ZG.f90 2021-07-14 19:19:09 +00:00
Hyungjun Lee a8ed54acb4 Update disca.f90 2021-07-14 19:17:07 +00:00
fabrizio22 daf37eb8d9 libxc init - fix for nspin=4 case 2021-07-14 20:16:25 +02:00
Hyungjun Lee 78d5b1baf6 Update EPW/CMakeLists.txt 2021-07-14 17:50:44 +00:00
H. Lee 09275431d5 Revert test-suite/jobconfig 2021-07-14 18:20:50 +02:00
Hyungjun Lee 30f8bec955 Merge branch 'develop' into 'develop' 
EPW v.5.4

See merge request QEF/q-e!1492
 2021-07-14 15:54:58 +00:00
fabrizio22 bc607f83b5 libxc dfts in atomic 2021-07-14 17:01:36 +02:00
Hyungjun Lee fe2fa06125 Merge branch 'ZG1' into 'develop' 
CMake for ZG and testsuite

See merge request epw/q-e!53
 2021-07-14 14:56:13 +00:00
Marios Zacharias f230afcc05 CMake for ZG and testsuite 2021-07-14 08:51:05 -05:00
Paolo Giannozzi bc80abbe72 Documentation again 2021-07-14 14:29:49 +02:00
fabrizio22 d4e29f676c XClib_test minor fixes 2021-07-13 17:43:08 +02:00
giannozz 5c1c697f3a Merge branch 'doc' into 'develop' 
Updated doc for release

See merge request QEF/q-e!1489
 2021-07-12 18:32:33 +00:00
giannozz ad570e32e7 Merge branch 'XClib_on_openacc' into 'develop' 
XClib on openacc

See merge request QEF/q-e!1487
 2021-07-12 18:32:08 +00:00
giannozz 00ce6097c2 Merge branch 'fixdevprop' into 'develop' 
Updated get_device_prop

See merge request QEF/q-e!1490
 2021-07-12 18:32:03 +00:00
giannozz 11a7999cd1 Merge branch 'gww-very-small-fix' into 'develop' 
gww - redundant ntids declaration

See merge request QEF/q-e!1491
 2021-07-12 18:31:23 +00:00
Hyungjun Lee 1ad80f1f84 EPW v.5.4 2021-07-12 12:31:14 -05:00
Hyungjun Lee e9fd111cdc Merge branch 'EPWschool2021' into 'develop' 
Merge the branch of EPWschool2021 into develop

See merge request epw/q-e!50
 2021-07-12 17:01:07 +00:00
Hyungjun Lee 38f2baa1f6 Merge branch 'ZG' into 'EPWschool2021' 
ZG latest updates

See merge request epw/q-e!49
 2021-07-12 14:45:11 +00:00
Hyungjun Lee 949e382953 Merge remote-tracking branch 'upstream/develop' into EPWschool2021 2021-07-12 09:40:28 -05:00
Fabrizio Ferrari de902ae25c redundant ntids declaration 2021-07-12 14:29:01 +00:00
Paolo Giannozzi 02e5fc4ac5 More documentation updates 2021-07-12 14:21:46 +02:00
Pietro Bonfa 1659438a20 Updated get_device_prop 2021-07-12 11:14:14 +02:00
Paolo Giannozzi a0bee6b35f Some more documentation updates 2021-07-12 10:57:38 +02:00
Marios Zacharias cde0e3211f documentation and example of JDOS added. In privous version the example folder was available as a tar file. 2021-07-11 04:05:34 -05:00
Paolo Giannozzi f159ea69a7 Updated doc for release 2021-07-10 22:09:02 +02:00
Ye Luo 960f4cf86e Merge branch 'cmake-add-openacc' into 'develop' 
[CMake] Add OpenACC switch

See merge request QEF/q-e!1488
 2021-07-10 04:47:28 +00:00
Ye Luo 87bd09f5ee Add OpenACC switch in CMake. 2021-07-09 22:46:28 -05:00
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