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1218 Commits

Author SHA1 Message Date
Jae-Mo Lihm 103fecd561 Remove remaining make.depend from git. 2024-04-10 20:35:25 +00:00
Paolo Giannozzi 54b5c27b58 beefun.c was not compiling on Leonardo 2024-02-16 17:45:04 +01:00
Paolo Giannozzi accd46b6d3 [skip-CI] Wannier90 executables are again created by "make w90" 2024-02-02 11:18:45 +01:00
Paolo Giannozzi ab98f05f93 CMake and configure updated 2024-01-30 19:26:29 +01:00
Paolo Giannozzi 023459876e [skip-CI] Removed no longer working "configure" file 2024-01-30 16:59:11 +01:00
Paolo Giannozzi d1e4612f5a Merge configure 2024-01-09 09:26:28 +01:00
Paolo Giannozzi 006b04efa1 [skip-CI] Small configure updates. Should fix issue #632 2023-12-20 22:46:12 +01:00
Pietro Delugas c89ce20b5f fix: fix typo in x_ac_qe_fft 2023-08-23 16:05:08 +02:00
Paolo Giannozzi 83c47035d2 [skip-CI] Misspelled variable and incorrect test, courtesy Daniel Kirsten 2023-08-08 15:58:31 +02:00
Paolo Giannozzi 793f0c5394 Not worling as expected 2023-07-06 15:57:23 +02:00
Paolo Giannozzi 9d32a4196d CI on GitLab fails because it uses a too old compiler ... workaround 2023-07-06 15:39:23 +02:00
Paolo Giannozzi 14c2d65368 [skip-CI] NVIDIA compilers v. < 21.7 have some trouble compiling for GPU after 
recent changes. While inquiring, compilation is disabled for old compilers.
 2023-06-30 11:52:26 +02:00
Paolo Giannozzi 920e42d26d [skip-CI] no need any longer to have Wannier90 listed among "plugin" 2023-05-26 22:26:53 +02:00
Paolo Giannozzi c2b7fd9fa9 [skip-CI] 
Use Wannier90 from git also with autoconf, instead of downloading a tarball.
Should fix some weird problems with parallel make. See also issue 456
BEWARE: changes location of the wannier90 library in the Makefile of EPW
 2023-05-23 23:06:32 +02:00
Paolo Giannozzi a5a64b1d76 [skip-CI] Better to disable threaded MKL with NVHPC 2023-05-17 22:19:28 +02:00
Paolo Giannozzi 1faff39592 [skip-CI] As suggested, configure option "--enable-exit-status" 2023-04-24 12:28:51 +02:00
Paolo Giannozzi 92c5fafcdf [skip-CI] enable-scalapack-qrcp was not working 2023-04-04 16:25:17 +02:00
Paolo Giannozzi 25e979d40c Cuda configure cleanup 
Obsolete --enable-acc option removed, option --enable-nvtx added
 2023-03-27 10:43:39 +02:00
Paolo Giannozzi a0d49c20f7 [skip-CI] Small autoconf updates 2023-03-22 09:14:29 +01:00
Pietro Delugas 2a95e426ba [build][AC]add option for enabling legacy plugins 
done adding a general function where we can enable option for which
we do not need or do not want complex checking
 2022-12-17 17:39:34 +01:00
Paolo Giannozzi 5b9c696842 Misc Grimme phonon problems 
- Finite-q phonon calculations with DFT-D2 crash for a rather stupid reason:
  a printout of an unallocated variable. Quick and dirty solution.
- come compilers don't like "return" in main program
- make.depend updated
 2022-12-17 17:33:59 +01:00
giannozz 75776ae9ac [skip-CI] Fix for armlib detection, as suggested by A. Degomme 2022-10-20 15:47:30 +00:00
Paolo Giannozzi 6148f5e5c5 Obscure line present in all examples replaced with a much simpler one. 
See https://stackoverflow.com/questions/50148175/what-does-cd-echo-0-sed-s-1-do-in-bash-script

Note: some trailing blanks have been removed as well by the script I used.
Use "git diff -b" to see only the true changes.
 2022-09-03 11:53:33 +02:00
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