scnc
/
quantum-espresso
mirror of https://gitlab.com/QEF/q-e.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity
22,460 Commits 5 Branches 40 Tags 1.8 GiB
Commit Graph

1195 Commits

Author SHA1 Message Date
Paolo Giannozzi 36e8a54650 Nvfortran and allocatable character variables 
nvfortran does not like that an allocatable character variable, e.g.:
   character(:), allocatable :: string
is used before it is explicitly allocated, e.g. as here:
   string = string // 'some characters'
implicitly assuming that "string" behaves as a zero-size character variable.
One has to explicitly allocate it, that is: set string = ' '. If not,
unpredictable behavior and crashes may follow. Not sure about other compilers.
 2022-07-14 09:24:19 +02:00
Paolo Giannozzi 6e3ba4ac13 [skip-CI] PGI/NVHPC doesn't like my FoX replacement ... 2022-07-10 10:30:05 +02:00
Paolo Giannozzi 0c8d955468 FoX no longer the default (not sure how to do that in cmake) 2022-07-08 20:49:48 +02:00
Paolo Giannozzi 7a868c0d71 [skip-CI] OpenACC for phonons: 
Fix for compilation of orthogonalize.f90 with old PGI was missing;
file install/libcuda_devxlib used by configure should not be in repository
 2022-07-08 17:11:38 +02:00
giannozz 7d724f0e0c Merge branch 'lr_acc' into 'develop' 
Linear response code accelerated with OpenACC

See merge request QEF/q-e!1898
 2022-07-08 14:44:23 +00:00
Paolo Giannozzi 93441f511a [skip-CI] small updates 2022-07-03 21:45:01 +02:00
Paolo Giannozzi 18ede5a61d Merge branch 'develop' of gitlab.com:giannozz/q-e into nof77 2022-07-03 21:42:03 +02:00
Paolo Giannozzi 693ac9b846 [skip-CI] Remove any references to F77 in configure 2022-07-03 12:02:31 +02:00
Paolo Giannozzi eaee2f2f1b [skip-CI] Added option --with-fox to configure 2022-07-01 17:08:23 +02:00
Paolo Giannozzi 19838da319 Incorrect syntax in scalapack config file 2022-07-01 13:18:38 +02:00
Laura Bellentani 28daa9c2e2 Changes to enable compilation without GPU support 2022-06-29 10:00:27 +02:00
giannozz f3979827a8 Merge branch 'devel-pw2w90-pzgeqpf' into 'develop' 
SCALAPACK support in routine compute_amn_with_scdm of pw2wannier90

See merge request QEF/q-e!1861
 2022-06-05 21:05:58 +00:00
Jae-Mo Lihm 521584eb37 Change configure flag to --with-scalapack-qrcp 2022-06-04 22:42:37 +09:00
Jae-Mo Lihm 1715847cee Rename __SCALAPACK_ROBUST_QR to __SCALAPACK_QRCP 2022-06-04 22:18:53 +09:00
Ye Luo d79ea110d9 Merge branch 'environ-ms-gcs-update' into 'develop' 
Environ ms gcs update

See merge request QEF/q-e!1863
 2022-06-02 21:47:24 +00:00
Pietro Delugas 688e685b5e fix check of fftw3 include file 
the check of fftw3.f03 file needs test source  file in free format (.f90)
 2022-05-30 15:21:17 +02:00
nicspalla 3d1cca620d added configure option --with-scalapack-version=VAL to specify the version of Scalapack or MKL library; added macro __SCALAPACK_ROBUST_QR after check of scalapack version. 2022-05-27 17:20:16 +02:00
Pietro Delugas 291e246309 fixing hdf5 detection for the serial case. 
typo in x_av_qe_hdf5.m4 had broken hdf5 detection when only serial
library was available.
 2022-05-16 12:02:16 +02:00
Edan Bainglass 338d895a70 Refreshed configure script 2022-05-02 15:56:14 -05:00
Edan Bainglass fb9bd79ec3 Updated QE_Environ M4 script 2022-05-02 14:02:19 -05:00
Paolo Giannozzi f3518717cd NVHPC 22.3 works with new XC code. Issue 479 no longer relevant. 2022-04-28 08:22:33 +02:00
giannozz c212fdc64a Merge branch 'kcw_for_qef' into 'develop' 
Kcw for qef

Closes #3, #1, #7, #8, #4, and #6

See merge request QEF/q-e!1805
 2022-04-23 08:19:28 +00:00
Pietro Delugas 808f8dd6f1 Merge branch 'environ-coupling' into 'develop' 
Environ coupling

See merge request QEF/q-e!1799
 2022-04-07 15:23:47 +00:00
ncolonna 48a3425dc2 Merge remote-tracking branch 'qe_official/develop' into kcw_for_qef 2022-04-07 14:48:30 +02:00
Paolo Giannozzi da804d7e2e nvhpc 22.3 labelled as buggy 2022-04-05 17:16:34 +02:00
Paolo Giannozzi 10dc8cbfa3 [skip-CI] For reference 2022-03-24 15:25:34 +01:00
Paolo Giannozzi 6028a6a018 Minor tweaking 2022-03-23 15:57:48 +01:00
Paolo Giannozzi bc09999255 Lapack usage simplified 2022-03-23 10:09:25 +01:00
Paolo Giannozzi 1b74b4e739 More Cray tweaking 2022-03-19 15:06:06 +01:00
Paolo Giannozzi b31154efbd Cray compiler ftn is checked only if ARCH=craype 2022-03-17 22:16:11 +01:00
Paolo Giannozzi 32c343ed41 Some more tweakings for Cray 2022-03-16 21:28:09 +01:00
Riccardo De Gennaro 3891374ee9 Cleaning up PP 2022-03-16 17:44:20 +00:00
Paolo Giannozzi 09f1788654 It's "craype", not "crayxe" 2022-03-16 04:36:00 -05:00
Paolo Giannozzi 51575dc8bb Better FFTW3 detection 2022-03-16 03:48:47 -05:00
Paolo Giannozzi 35d7d6a743 Small fixes for recent cray machines 2022-03-15 03:02:46 -05:00
Paolo Giannozzi 696eaee3a5 Some cleanup, tentative update for crays 2022-03-10 14:54:27 +01:00
Paolo Giannozzi 8cb490f34b Illogic logic fixed 2022-03-08 08:19:22 +01:00
Paolo Giannozzi 1fe7ab237c Oops, bad link 2022-03-07 21:57:57 +01:00
Paolo Giannozzi bc3644efba Configure cleanup 
1. Check for bad NVHPC versions
2. No reason to run configure and to generate a new make.inc for devxlib:
   the general QE one does the job with a small change (-I. always present)
 2022-03-07 21:29:21 +01:00
Edan Bainglass 6b9d8b613e Updated configure script 2022-03-06 09:53:49 -06:00
Edan Bainglass c823c161d4 Added m4 script for environ compilation 2022-03-06 09:53:48 -06:00
Nicola Colonna a36063d2a2 Align KCW and PP to the latest QE version 2022-03-04 15:06:39 +00:00
Paolo Giannozzi 4cefcc98b8 Small configure updates 
Also added flag to avoid compilation of mbdlib
 2022-03-03 08:58:31 +01:00
Paolo Giannozzi b294360975 [skip-CI] New versions of config.guess and config.sub 2022-02-26 17:22:49 +01:00
Paolo Giannozzi 372aecff0f __USE_CUSOLVER no longer used 2022-02-04 21:27:59 +01:00
Paolo Giannozzi 65fc312b3b Compilation with make for MBD simplified 
Not sure what to do with the scalapack make (we do not use it)
 2022-02-04 17:30:29 +01:00
Paolo Giannozzi d262aca3cb Support for CUDA EIGENSOLVER removed 2022-02-04 15:39:13 +01:00
Paolo Giannozzi d080f684bd Merge branch 'develop' of https://gitlab.com/QEF/q-e into simplify_cuda 2022-02-04 07:30:28 +01:00
Ye Luo 1b0584bc08 Check git and initialize submodules at configure 2022-02-03 12:55:33 -06:00
Paolo Giannozzi 33da418f60 Option --with-cuda-mpi added and documented 2022-02-02 21:14:34 +01:00