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419 Commits

Author SHA1 Message Date
Paolo Giannozzi b6b1e98a6d Removal of obsolete include files, comments, cases 2020-10-28 16:47:44 +00:00
Paolo Giannozzi fda2a22511 No need for F77 any longer; more installation cleanup 2020-10-25 11:05:40 +00:00
Toyohisa Kameyama d6b81b516f fix conpile error when FFT_LIBS is specified. 2020-10-20 11:06:35 +09:00
Pietro afe89dfbc6 Using new devxlib global buffers in LAXlib. A comments describes the compiler flag that disentangles the two libraries. 2020-10-17 14:17:34 +00:00
Pietro fce35f8830 Use new solver when available 2020-09-10 19:35:24 +00:00
Paolo Giannozzi e0b24e8376 Preprocessing for BEEF simplified. 
Now the preprocessing is present only in Modules/beef_interface.f90
Configure fixed and made consistent with all other libraries:
--with-libbeef=no or --without-libbeef to disable beef
 2020-09-01 08:29:07 +00:00
Paolo Giannozzi 0939911a0a Actually the "standard" should be "__NOBEEF", capitalizedinstall/m4/x_ac_qe_beef.m4 2020-08-31 19:52:37 +00:00
Paolo Giannozzi 36ae448526 Since beef is compiled by default, it is more logical to enable it by default 
unless -D__nobeef is specified. Fixes issue 200 as well.
 2020-08-31 19:38:12 +00:00
Paolo Giannozzi 7c83eb4ab5 [skip-CI] Configure updated to work with new name of pgf90 (nvfortran) 2020-08-25 21:37:14 +02:00
Paolo Giannozzi 6474bdedd4 Lost one piece in previous commit 2020-08-14 10:52:09 +02:00
fabrizio22 cb55b2ddf0 set configuration with libxc 2020-07-22 15:52:50 +02:00
Paolo Giannozzi 536f454e14 Version number updated to 6.6 2020-07-17 09:32:53 +02:00
fabrizio22 cea2c15628 libxc config fix and Doc updated 2020-07-16 11:26:17 +02:00
fabrizio22 3744177806 libxc - compatibiliity fixes 2020-07-16 11:09:36 +02:00
fabrizio22 1122a399c4 libxc - minor fixes 2020-07-16 11:09:36 +02:00
fabrizio22 5c433bcd47 libxc configuration set 2020-07-16 11:09:36 +02:00
Ye Luo 3340d739b9 Make PPC64LE to work with XL. 2020-07-05 17:33:41 -04:00
Paolo Giannozzi b9996e6c3b With gcc 10, add currently needed option -fallow-argument-mismatch 2020-06-29 15:42:39 +02:00
Paolo Giannozzi ef4297751c It seems reasonable to try mpiifort before mpif90 on Intel machines 2020-06-06 21:36:58 +02:00
Sasha Fonari dd04c7fb7e Build internal libbeef 2020-04-14 11:19:43 -04:00
Paolo Giannozzi a2a6238373 Configure updated to reflect the latest changes 2020-04-08 16:20:50 +02:00
gusmaogabriels 40f19613ab Added ensemble support to run_driver.f90 and BEEF-vdW native links. 2020-03-18 12:52:00 -04:00
Paolo Giannozzi c176f1d8dd Fixes for compilation with OpenMP 2020-03-03 10:45:48 +00:00
Paolo Giannozzi 3e59d856a5 configure updated 2020-02-29 09:32:10 +01:00
giannozz ae33473560 More cleanup, documentation updated 2020-02-28 10:53:11 +01:00
giannozz 871f1d7f67 More configure simplfication 2020-02-27 17:59:04 +01:00
giannozz 2d4b020298 More cleanup of autoconf 2020-02-27 16:11:37 +01:00
giannozz 38f9231628 More cleanup of obsolete cases; no search for lapack if mkl is available 2020-02-27 14:42:27 +01:00
giannozz c13727f54a Removed useless and undocumented configure option --use-netlib. Now: 
- if BLAS_LIBS and/or LAPACK_LIBS are present, configure use them with no check
- otherwise, configure searches suitable blas and lapack;
  If nothing is found, configure selects internal blas and/or lapack
 2020-02-27 11:01:20 +01:00
giannozz 7020ecf7fc Removal of obsolete stuff 2020-02-26 22:05:54 +01:00
giannozz 717fba1eb2 Replace old gfortran option with newer one 2020-02-26 15:51:24 +01:00
Paolo Giannozzi 11b710fc12 Rename c_defs.h (used only in memstat.c) to qe_cdefs.h to prevent conflicts 
with other c_defs.h. Should fix issue #161 (and break cmake!)
 2020-02-18 11:39:11 +01:00
Carlo Cavazzoni 2af0e629ab Revert "Merge branch 'revert-c25e9f31' into 'develop'" 
This reverts merge request !775
 2020-02-01 09:14:20 +00:00
Carlo Cavazzoni a91d32bc5f Revert "Merge branch 'develop' of gitlab.com:QEF/q-e into develop" 
This reverts commit c25e9f3126
 2020-02-01 08:58:44 +00:00
Pietro Delugas a7df32754a armpl detection for blas lapack and fft also for gfortran 2020-01-27 15:15:53 +01:00
Pietro Delugas b815a4e90c completing and fixing case arm+armflag+armpl 
still to do case arm:gfortran+armpl
 2020-01-27 10:58:11 +01:00
Pietro Delugas 3bd7bae5ba autoconf for aarch64 
* added aarch64 as an arm architecture ( is it right ?)
* detection of armflang compiler when wrapped in mpif90

yet to do:
   * recognition of armpl library
   * export of __PGI to FOX_FLAGS
 2020-01-27 10:58:11 +01:00
giannozz e8f6a2baf9 Debug flag for PGI compiler as well -Z may or may not work. 2020-01-22 13:57:28 +01:00
Pietro Delugas 5fb1195b08 adding options for linking and include hdf5 lib 
options --with-hdf5-lib and --with-hdf5-include for configure
allow to specify linker and include paths when the authomatic detection
fails.

 Changes to be committed:
	modified:   install/configure
	modified:   install/m4/x_ac_qe_hdf5.m4
 2019-12-18 15:58:27 +01:00
Pietro Delugas 16c6c2e2f3 updating configure for HDF5 usage 
* HDF5_LIB variable in make.inc.in renamed HDF5_LIBS ( see issue #149)
* simplified syntax for HDF5 version number check in configure

 Changes to be committed:
	modified:   install/configure
	modified:   install/m4/x_ac_qe_hdf5.m4
	modified:   install/make.inc.in
 2019-10-24 11:19:27 +02:00
giannozz 16804bed49 DFTI is always selected if MKL are available, also with OpenMP. 
Configure simplified: here is no need to check for DFTI if MKL is available.
 2019-10-04 15:05:10 +02:00
Paolo Giannozzi 8e7fd37fe0 Configure for PPC64 machines with Linux and new xlf compiler should not set 
-D__XLF unless xlf is actually used
 2019-08-23 21:01:15 +02:00
giannozz 009e67c5ca xlf porting 
Misc changes to make QE run with ppc64 machines, linux and xlf:
call flush(*) replaced by standard (?) command flush(*)
getpid #define-d as integer for xlf
configure (partially) updated, sets -d__XLF
 2019-08-22 15:42:49 +02:00
Pietro Bonfa 524b5f0867 Cuda detection was placed in the wrong position. Also added test-suite execution when Galileo@CINECA nodes are available. 2019-08-22 12:14:50 +02:00
Paolo Giannozzi 95681ee19e Misc fixes: 
- some compilers don't like to pass pointers that are neither set nor explicitly nullified
- configure updated to reflect the latest changes
 2019-08-03 08:37:46 +02:00
Pietro Delugas ef3579c992 fixing configure for hdf5 2019-07-16 08:28:34 +00:00
Pietro d2631d096f Remove any definition of the macro 'vector' to circumvent bug in some preprocessors. 2019-06-13 17:22:10 +00:00
Pietro Delugas 4d12deefef adapt conf-scripts for hdf5 linked with zlib 
previous script was adding  zlib path HDF5_LIBS with a wrong syntax
 2019-04-05 09:56:34 +02:00
Paolo Giannozzi 08719c93f0 configure configured 2019-02-28 17:17:32 +01:00
Davide Ceresoli d84cd35e47 1) Added ./configure options to compile and link with libxc: 
--with-libxc            (yes|no) Use libXC for some XC functionals (default:
                          no)
  --with-libxc-prefix=DIR Directory where libxc was installed.
  --with-libxc-include=DIR
                          Directory where libxc Fortran headers were
                          installed.

2) If you set input_dft='functional+META', (i.e. 'pbe+meta'), you can now
   perform a nscf/bands calculation using a potential-only MGGA functional
   (such as TB09).
 2019-02-12 10:10:11 +01:00