Ye Luo
081409ea90
Update configure after !2427
2024-09-18 16:43:35 -05:00
Ye Luo
0489978553
Revert change from !2424
2024-09-18 16:41:23 -05:00
Sabyasachi Tiwari
596a99433f
EPWv5.9
2024-09-15 16:41:41 +00:00
Etienne Malaboeuf
4a62a40390
Ensure no space in hdf5_libs variable
2024-08-29 15:56:56 +02:00
Paolo Giannozzi
41d50a72ca
MKL detection with the new Intel compiler
...
Not sure how well it will work, but for sure better than before
2024-06-20 10:23:04 +02:00
Paolo Giannozzi
69ef2eee32
Updated
2024-06-13 21:38:30 +02:00
Paolo Giannozzi
a14d66ed84
MPI module check
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Added mpi module check in autoconf as well. Seems to work.
2024-04-26 16:43:12 +02:00
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]
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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
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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
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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
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- 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
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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:
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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'
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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'
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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'
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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
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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.
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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