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20606 Commits

Author SHA1 Message Date
Paolo Giannozzi d48f8b1a6d Missing dependencies for parallel Make 2021-08-12 08:08:20 +02:00
Paolo Giannozzi 0eeb229724 Yet another PP reading problem 
In existing files, PP_GIPAW_CORE_ORBITALS may appear in two different formats.
Should solve issue #367
 2021-08-12 07:52:56 +02:00
Ye Luo 8037f27e2e Format cmake files. 2021-08-07 11:11:52 -05:00
Ye Luo 9edf59e090 Add external wannier90 support but still need fixes. 2021-08-07 11:06:36 -05:00
Ye Luo ced01af8ff Improve external fox devxlib detection. 2021-08-07 10:20:29 -05:00
Ye Luo f2a023c6e3 Split external/CMakeLists.txt into individual <package>.cmake 2021-08-07 09:48:08 -05:00
Ye Luo 4f0d2685f8 Allow using pre-built devxlib. 2021-08-07 09:26:06 -05:00
Junfeng Qiao 17470186a9 Restore develop branch version 2021-08-04 21:32:07 +02:00
Junfeng Qiao f0e9e696f5 Add an input keyword `overwrite_prefix` 
This allows using the original `prefix` instead of appending a `_open`.
 2021-08-04 21:06:13 +02:00
Junfeng Qiao aeecb73892 Merge branch 'develop' of https://gitlab.com/QEF/q-e into open_grid_109 2021-08-04 20:46:04 +02:00
FangzhouZhao 3fdfff11b3 Added cite articles 2021-08-03 23:46:03 -05:00
Ye Luo 9da20ff778 Merge branch 'tddfpt' into 'develop' 
Removal of TDDFPT/tools completed

See merge request QEF/q-e!1524
 2021-07-30 17:50:04 +00:00
Paolo Giannozzi 8bbead6188 Removal of TDDFPT/tools completed 
A leftover "clean" was sending "make clean" into an infinite loop;
make.depend updated; removed obsolete references to tools/ in README.
Not sure how we should replace the following:
"  1) The postprocessing code for calculating absorption spectrum and EELS.
   2) A script to recover reduced liouvillian in a format comprehensible to
      postprocessing code from the stdout."
 2021-07-30 18:44:40 +02:00
Ye Luo cd046f8f66 Merge branch 'fix_tddfpt' into 'develop' 
TDDFPT relocate turbo_spe‎ctrum.f90‎

See merge request QEF/q-e!1522
 2021-07-30 12:32:01 +00:00
Iurii Timrov 54be3c9050 TDDFPT relocate turbo_spe‎ctrum.f90‎ 2021-07-30 12:32:00 +00:00
giannozz 265cc03430 Merge branch 'unset-after-use' into 'develop' 
[CMake] unset CMAKE_REQUIRED_XXX after use.

See merge request QEF/q-e!1519
 2021-07-23 12:47:41 +00:00
giannozz b22fb941cd Merge branch 'punchprint' into 'develop' 
Better format in punch.f90

See merge request QEF/q-e!1520
 2021-07-23 12:46:30 +00:00
Paolo Giannozzi c5373212f2 Duplicate name set_asr => set_asr_r 
(same as set_asr_c in PHonon/PH/set_asr_c.f90, for real matrices)
 2021-07-23 07:50:50 +02:00
Paolo Giannozzi 35237d2f46 Better format in punch.f90 2021-07-23 07:36:01 +02:00
Ye Luo 72423bda60 unset CMAKE_REQUIRED_XXX after use. 2021-07-23 00:19:55 -05:00
giannozz 2128fa44bc Merge branch 'punchprint' into 'develop' 
Better message printed by "punch"

See merge request QEF/q-e!1518
 2021-07-22 16:17:19 +00:00
giannozz 4ec9d53589 Merge branch 'develCG' into 'develop' 
[CP] added cg in cp test suite

See merge request QEF/q-e!1515
 2021-07-22 15:18:43 +00:00
giannozz 32d23c60c0 Merge branch 'magnons-develop' into 'develop' 
fix LR_MODULES/lr_dot_magnons.f90

See merge request QEF/q-e!1517
 2021-07-22 15:18:18 +00:00
Paolo Giannozzi a118f28203 Better message printed by "punch" 
(makes clear that punch is called twice but not with the same option)
 2021-07-22 17:16:10 +02:00
Ye Luo 2471e86042 Merge branch 'cmake-left-behind' into 'develop' 
[CMake] Add a few missing executables

See merge request QEF/q-e!1516
 2021-07-22 14:40:03 +00:00
Oscar Baseggio cd968d72be fix LR_MODULES/lr_dot_magnons.f90 2021-07-22 09:36:11 +02:00
Ye Luo a5737acefd Correct binary name. 2021-07-21 12:07:00 -05:00
Ye Luo 5185853e76 Add executables missing in CMake. 2021-07-21 12:06:35 -05:00
Ye Luo 0b71ff3510 Merge branch 'nocuda' into 'develop' 
Add curand to the list of libraries

Closes #357

See merge request QEF/q-e!1514
 2021-07-21 16:25:28 +00:00
Riccardo Bertossa ff6eae7185 [CP] added cg in cp test suite 2021-07-21 17:37:55 +02:00
Paolo Giannozzi dfb319ef8b Add curand to the list of libraries 2021-07-21 16:41:48 +02:00
Ye Luo 9cd47e8d26 Merge branch 'allow-alternative-CPP' into 'develop' 
[CMake] Allow setting QE_CPP for an alternative C preprocessor.

Closes #359

See merge request QEF/q-e!1513
 2021-07-20 23:54:57 +00:00
giannozz 5f926c7fa1 Merge branch 'nocuda' into 'develop' 
USEGPU=no broken by copy over unallocated GPU variables

See merge request QEF/q-e!1511
 2021-07-20 19:35:47 +00:00
Ye Luo 638b0dd243 Merge branch 'cmake-CI-check-custom-targets' into 'develop' 
[CMake] Add customized targets in CI

See merge request QEF/q-e!1512
 2021-07-20 19:15:20 +00:00
Ye Luo e8fb61650f Allow setting QE_CPP for an alternative C preprocessor. 2021-07-20 12:54:34 -05:00
Paolo Giannozzi cab7f83b6c USEGPU=no broken by copy over unallocated GPU variables 
Not sure whether USEGPU is of any use, but either we remove it altogether
or keep it in a working state
 2021-07-20 19:17:32 +02:00
Ye Luo 38db9f2523 Add make customize targets in CI. 2021-07-20 11:40:02 -05:00
giannozz cdd4a80e9e Merge branch 'smallfixes' into 'develop' 
Leftover stuff and version numbers

See merge request QEF/q-e!1510
 2021-07-20 14:57:24 +00:00
Ye Luo bacf2ae409 Merge branch 'zdotc' into 'develop' 
Some zdotc removal - PLEASE CHECK

See merge request QEF/q-e!1509
 2021-07-20 14:15:57 +00:00
Paolo Giannozzi 3b75d3fd7e [skip-CI] Missing reference to libupf 
Noticed by Baris, fixes issue #357.
The need for separate directories "src" and "tools" in TDDFPT/ is not evident
to me. Typically tools/ contains small codes that do not require a full-fledged
compilation and linking of a bunch of stuff, but it is not the case here.
 2021-07-20 14:56:31 +02:00
Paolo Giannozzi c360ea1484 [skip-CI] Unneeded dependency removed 2021-07-20 14:49:32 +02:00
Paolo Giannozzi d3b64c6bc8 Leftover stuff and version numbers 2021-07-20 12:14:20 +02:00
Paolo Giannozzi b082742896 [skip-CI] Small documentation fixes 2021-07-20 08:34:00 +02:00
Paolo Giannozzi 1aa58fe0e8 Some zdotc removal - PLEASE CHECK 2021-07-19 16:38:09 +02:00
giannozz e7355d8739 Merge branch 'cg' into 'develop' 
CP with CG not working any longer with norm-conserving pseudopotentials.

Closes #340

See merge request QEF/q-e!1505
 2021-07-17 10:37:01 +00:00
Paolo Giannozzi 1518a16984 More small fixes 2021-07-17 09:58:25 +02:00
Ye Luo 0511df0c7d Merge branch 'lax-unit-tests' into 'develop' 
Add a unit test for LAPACK zdotc.

See merge request QEF/q-e!1506
 2021-07-17 06:40:11 +00:00
Ye Luo cae2e0fdca Add a unit test for LAPACK zdotc. 2021-07-17 00:28:43 -05:00
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
Paolo Giannozzi 8dd7371453 CP with CG not working any longer with norm-conserving pseudopotentials. 
Fixes issue #340, I hope (no warranty)
 2021-07-16 22:00:18 +02:00