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1218 Commits

Author SHA1 Message Date
Pietro Bonfa 05c866e91f Merge branch 'develop' into syncqe2 2020-10-18 17:50:41 +02:00
giannozz d86dc2b81d Merge branch 'checksym' into 'develop' 
Checksym

See merge request QEF/q-e!1152
 2020-10-17 15:43:23 +00:00
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
Paolo Giannozzi 635ef1c9bf [skip-CI] executables should be executable 2020-10-15 21:17:38 +02:00
Pietro Bonfa 1a4df64ffe Merge branch 'develop' into syncqe 2020-10-04 16:33:16 +02:00
giannozz 88165692d1 script for dependencies and make.depend updated 2020-10-02 08:46:22 +02:00
Pietro Bonfa 68477bc3d2 Merge branch 'develop' into gpu-develop 2020-09-16 09:51:07 +02:00
Pietro fce35f8830 Use new solver when available 2020-09-10 19:35:24 +00:00
Pietro Bonfa 8e5770f479 Fixed autotools after PGI rebranding (courtesy of P. Giannozzi) 2020-09-05 11:04:11 +02:00
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 02e8c9a6a7 Remove compilation and linking of iotk when not needed 2020-08-17 19:09:29 +02:00
Paolo Giannozzi d59300e883 make.depend files and related script updated 2020-08-17 19:04:40 +02:00
Paolo Giannozzi 4b2aced55e [skip-CI] libxc should also come before mathematical libraries 2020-08-14 14:38:21 +02:00
giannozz 6927a8999f Merge branch 'misc_install' into 'develop' 
Misc installation problems

Closes #214

See merge request QEF/q-e!1065
 2020-08-14 09:40:30 +00:00
Paolo Giannozzi 2ff13f0fd4 "make clean" made cleaner 2020-08-14 11:18:01 +02:00
Paolo Giannozzi 6474bdedd4 Lost one piece in previous commit 2020-08-14 10:52:09 +02:00
Paolo Giannozzi 6ff6760d7d libbeef should be linked before mathematical libraries (maybe it should be 
compiled together with all other XC functionals, not as a separate library).
Hopefully fixes and closes issue #214.
 2020-08-14 10:45:35 +02:00
Paolo Giannozzi 16ad4fb98a Workaround for gcc 10 and later does not work around due to bad syntax 2020-08-14 10:44:16 +02:00
Lorenzo Paulatto e617ae7d77 Fixed automatic plugin version 2020-08-14 10:14:48 +02:00
Paolo Giannozzi 5a18672ff8 WanT and Yambo plugins fixed (thanks to AndreaF) 2020-08-12 08:59:32 +02:00
Pietro Bonfa 2c204cf2ba Merge branch 'develop' into gpu-develop 2020-07-30 16:23:41 +02:00
fabrizio22 cb55b2ddf0 set configuration with libxc 2020-07-22 15:52:50 +02:00
Pietro Bonfa bc64d7714e Merge branch 'develop' into gpu-develop [skip-ci] 2020-07-17 14:29:09 +02:00
Pietro Bonfa e8d8df55f4 Merge branch 'develop' into gpu-develop 2020-07-17 10:52:39 +02:00
Paolo Giannozzi 536f454e14 Version number updated to 6.6 2020-07-17 09:32:53 +02:00
fabrizio22 16c3983eca libxc - some minor debug 2020-07-16 11:26:17 +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
fabrizio22 ac97e0da5d mods for compatibility with libxc5.0.0 2020-07-16 11:09:36 +02:00
fabrizio22 1c185be528 lxcf03 conversion - init and test 2020-07-16 11:09:36 +02:00
Pietro Bonfa 4e6cb3860c Merge branch 'develop' into gpu-develop 
(force_hub_gpu still to be aligned)
 2020-07-09 15:19:05 +02:00
Ye Luo 3340d739b9 Make PPC64LE to work with XL. 2020-07-05 17:33:41 -04:00
Samuel Ponce 49b8a3bf27 Update from wannier90-v3.0.0 to wannier90-v3.1.0 2020-06-30 13:21:41 +02:00
Paolo Giannozzi b9996e6c3b With gcc 10, add currently needed option -fallow-argument-mismatch 2020-06-29 15:42:39 +02:00
Pietro Bonfa 4ad10deccf Merge branch 'develop' into gpu-develop 2020-06-23 23:39:19 +02:00
Paolo Giannozzi ef4297751c It seems reasonable to try mpiifort before mpif90 on Intel machines 2020-06-06 21:36:58 +02:00
Pietro Bonfa cdd440a230 Merge branch 'develop' into gpu-develop 2020-05-28 15:19:12 +02:00
Lorenzo Paulatto 82c4e64454 Modified plugin_makefile to avoid deleting the D3Q directory if it contains a file called "protect" previous implementation was not working because makefile calls /usr/bin/test and not the bash test builtin, and they have different options. 2020-04-30 10:09:59 +02:00
Pietro Bonfa 660b973a69 Merge branch 'develop' into gpu-develop (first attempt) 2020-04-29 18:54:24 +02:00
Pietro Bonfa c4c2417226 Merge branch 'develop' into gpu-develop 2020-04-26 16:43:48 +02:00
giannozz 1b072fbc4f First compiling version of QE with initial "pseudolib" in upflib/. 
Most of the changes consist in small updates to Makefile and make.depend and
in the replacement of module "parameters" with "upf_params" whenever variables
lmaxx and lqmax are USEd. Routine "read_pseudo" moved back to Modules/;
"simpsn" moved to upflib/; a copy of "matches" temporarily added to upflib/

Note that everything compiles (except EPW) but nothing has been tested yet!
 2020-04-25 19:13:15 +00:00
Sasha Fonari dd04c7fb7e Build internal libbeef 2020-04-14 11:19:43 -04:00
af 4ef65bbc91 Update extlibs_makefile 2020-04-14 13:07:03 +00:00
Pietro Bonfa 1621642b65 Merge branch 'develop' into gpu-develop (and fixed CPU compilation) 2020-04-13 14:28:39 +02:00
Pietro Bonfa eaf7e1405e Merge branch 'develop' into gpu-develop 2020-04-13 12:43:13 +02:00
giannozz 159176fedb Merge branch 'misc_stuff' into 'develop' 
Issue 165 plus minor stuff

Closes #165

See merge request QEF/q-e!868
 2020-04-08 20:20:45 +00:00
giannozz f58b89c061 Merge branch 'develop' into 'develop' 
Added libbeef autoconf .m4 file.

See merge request QEF/q-e!869
 2020-04-08 20:19:29 +00:00
gusmaogabriels 22d799ede3 Added beef autoconf .m4 file. 2020-04-08 10:51:18 -04:00
Paolo Giannozzi a2a6238373 Configure updated to reflect the latest changes 2020-04-08 16:20:50 +02:00
giannozz c6ab46928c Merge branch 'develop' into 'develop' 
BEEF-vdW XC compilation links + Encoded IPI driver calculation flags + Energy Ensemble links.

See merge request QEF/q-e!831
 2020-04-07 19:38:55 +00:00
giannozz 056cc4502a Merge branch 'fix_blas_pgi' into 'develop' 
Select appropriate openmp implementation for MKL when building with PGI. This...

See merge request QEF/q-e!862
 2020-04-06 07:14:39 +00:00
Pietro Bonfa 17e71640f5 Select appropriate openmp implementation for MKL when building with PGI. This depends on the version 2020-04-05 17:19:07 +02:00
Pietro Bonfa abb69789d3 Merge commit '21fe3406' into gpu-develop 2020-04-05 12:51:33 +02:00
Pietro Bonfa e2605dae3a Merge commit 'c05a4a90e1551c27bcb12ad8d3edd82ac1cad659' into gpu-develop 2020-04-05 12:23:39 +02:00
Pietro Bonfa 38f8b24a47 Merge commit '871f1d7f' into gpu-develop 2020-04-05 12:06:04 +02:00
Pietro Bonfa a884abc43f Merge commit '4baa5f0f' into gpu-develop 2020-04-05 11:27:30 +02:00
Paolo Giannozzi b7fa760652 Dependency script updated 
(not sure what "omp_lib" module is but it is nowhere to be found in QE)
 2020-03-31 18:00:53 +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 617f964bc7 Script for dependencies and make.depend updated 2020-03-12 14:14:13 +00:00
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
Paolo Giannozzi f048394930 Merge branch 'develop' of gitlab.com:giannozz/q-e into ph_and_conf_fix 2020-02-29 09:30:48 +01:00
giannozz 20c9141a10 Merge branch 'fix-qe-configure-m4_elpa' into 'develop' 
accept ELPA>2016 by configure

See merge request QEF/q-e!808
 2020-02-29 08:02:07 +00:00
giannozz 0db1ca8624 Workarounds and fixes for yesterday's commits 2020-02-29 08:59:35 +01:00
Thomas Zeiser 708a6763ad accept ELPA>2016 by configure 
Mimic the behavior of version 2015 and 2016 also for 2017-2019.

install/configure has to be updated, too. But that can easily be
done by running 'autoconf' and is therefore not included in the
commit.

To be able to actually use ELPA version > 2016, the fix described
in iissue #144 is required in addition.
 2020-02-28 19:31:56 +01:00
Thomas Zeiser dd5787b49a fix detection of FFTW3 include file by configure 
- If FFT_LIBS is set, it may nevertheless be necessary to use a
  special include path; thus, check FFT_INCLUDE and FFTW_INCLUDE.
  If they are set, add them to IFLAGS.
- If FFTW3 has to be autodetected, fix the test for fftw3.f03:
  + just 'include "fftw3.f03"' is not a valid Fortran program
    => 'use iso_c_binding // end' are missing
  + moreover, the file is in free form
    => '-ffree-form' as required as compile argument
  + the original 'for inc in $try_incdir' did not have any effect
    as the loop body did not make any use of $inc
    => only FFLAGS will be evaluated by AC_COMPILE_IFELSE

install/configure has to be updated, too. But that can easily be
done by running 'autoconf' and is therefore not included in the
commit.
 2020-02-28 19:01:54 +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 edcc8b976f Script for dependencies updated (removes references to GPU modules) 2020-02-24 16:37:12 +00:00
Pietro Bonfa 05cc3dac4d Merge branch 'develop' into gpu-develop (first step) 2020-02-23 20:47:07 +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
Stefano de Gironcoli 88c1164d06 changes needed to update KS_Solver 
-splitting rotate_wfc_* and adding rotate_Hpsi_* into a DENSE diagonalization dir
-removing  cg_param, david_param, ... in favour of util_param
-implementation of ParO
-update of PW, UtilXlib, FFTXlib and install  needed for compatibility
 2020-02-17 12:19:53 +01:00
Pietro Bonfa ed83176255 Merge branch 'develop' into gpu-develop 2020-02-07 19:53:18 +01:00
Pietro 9373181df4 Adding GPU subroutines to LAXlib 2020-02-05 15:57:05 +00:00
Michael Hutcheon aac693cc5f Added workaround for compiling FoX on systems that do not support cp -p. 2020-02-03 16:39:20 +00:00
Pietro Bonfa 4725c3f548 Merge branch 'develop' into gpu-develop 2020-02-02 15:02:57 +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 4668ec6165 recognition of armflang+armpl case for blas and lapack 
still to do for fftw
 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
Carlo Cavazzoni dd7b5abe0f PGI bash shell script to build fox library with PGI compiler in Windows10. FoX internal configure script badly fails. 2020-01-26 01:39:44 +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 Bonfa 8505b20cee Merge branch 'develop' into gpu-develop 2020-01-06 12:59:07 +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 Bonfa 3f8d6ce3de Merge branch 'develop' into gpu-develop 2019-11-04 18:57:28 +01:00
Paolo Giannozzi 01d62a61ab Script computing dependencies updated to deal with libxc module 2019-11-02 10:54:26 +01:00
Pietro Bonfa 538691f5af Merge branch 'develop' into gpu-develop 2019-10-29 19:14:29 +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
fabrizio22 7b4f8ff604 Some warning messages for libxc functionals 2019-10-17 10:13:30 +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
Pietro Bonfa c1cbe1be1d Aligned gpu-develop with develop 2019-10-02 21:08:11 +02:00
Pietro Bonfa 71b9709f5c From PGI 19.1, mkl_intel_thread should be linked instead of mkl_pgi_thread 2019-09-04 17:49:51 +02:00
Pietro Bonfa 8928ae5f46 nvcc is now an optional dependency 2019-09-01 15:53:35 +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
Ye Luo 4fab5fba59 Add pgi support for non-X86 systems. 2019-07-25 13:24:56 -04:00
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
Nikolas Garofil 0b0d934815 fix fetching Wannier90 2019-05-06 17:56:21 +02:00
Pietro Bonfa 388cb3787a Updated GPU eigensolver version. 2019-04-13 14:16:53 +02:00
Lorenzo Paulatto (naquite) 7366076344 Merge branch 'develop' of gitlab.com:QEF/q-e into requests 2019-04-09 13:48:20 +02:00
Lorenzo Paulatto (naquite) e761cc1923 Little fix 2019-04-09 13:47:38 +02:00
Paolo Giannozzi 8a5c075633 [Skip-CI] Cleanup of script finding module dependencies 2019-04-05 12:00:04 +02:00
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
Davide Ceresoli 304e9ade78 Updated gipaw plugin URL forever, and fixed C-warning in qmmm_aux.c 2019-03-30 10:25:04 +01:00
Paolo Giannozzi 08719c93f0 configure configured 2019-02-28 17:17:32 +01:00
Valerio Vitale 1d45f97092 Changes to plugins_list and plugins_makefile and pw2wannier90.F90 to reflect the latest changes in Wannier90 and to point to the correct link of the new release. 2019-02-27 14:47:26 +00:00
Davide Ceresoli d79c8c49f0 updated qe-gipaw path 2019-02-22 13:35:48 +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
Pietro Bonfa de38f521be Updated GPU Eigensolver Makefile 2019-02-11 11:41:41 +01:00
Paolo Giannozzi 5a7e661fba makedepend.sh scrit updated to remove references to module cudafor 2019-01-13 22:02:34 +01:00
Pietro Delugas 526ab6181e Hdf5 config 2018-12-11 09:11:52 +00:00
Paolo Giannozzi d87b145b4b [skip-CI] Minor changes to configure and documentation, suggested by Nichols Romero 2018-12-10 10:29:05 +01:00
Paolo Giannozzi 78c5ef7ad9 [skip-CI] Minor updates 2018-11-28 20:04:39 +01:00
Paolo Giannozzi 701c7eaf6f More configure cleanup: removal of mysterious MKL_FLAG="-static-intel" option 
that has no effect on MKL (it's a linker option); removal of MKL_FLAG from the
test for DFTI (was hindering detection); removal of unused or commented out
stuff.
 2018-11-22 14:17:07 +01:00
Paolo Giannozzi e8b1eca456 [skip-CI] configure simplified: no need to separately test serial and parallel 
compiler. There is still a problem with detection of DFTI, though.
 2018-11-22 11:19:14 +01:00
Paolo Giannozzi cbad87c52e [skip-CI] configure wasn't working as expected in the serial case: gfortran 
was invariably chosen, due to some obscure interaction with x_ac_qe_cuda.
Unsetting some obscure variables seems to work.
 2018-11-21 19:01:22 +01:00
Paolo Giannozzi 3b4bbde193 Minor updates to build mechanism, mostly for MKL on Mac: is there anybody 
with a Mac and MKL available for testing?
 2018-10-23 13:28:14 +02:00
Paolo Giannozzi c290deba93 Detection of MKL libraries modified upon suggestion by Nichols Romero: 
use MKLROOT instead of trying to guess all possible paths. In case MKLROOT
is not set, use MKLROOT=/opt/intel/mkl. Support for very old MKL removed.
User guide updated.
 2018-10-20 11:18:14 +02:00
Samuel Ponce 8776b9faf8 Update the EPW make.depend 2018-10-17 11:38:40 +01:00
Samuel Ponce dd817a575a Cleaning and optimization in EPW 
1) Complete re-writing of the IBTE (at least an order of magnitude faster).
2) Supporting both k-point symmetry and no-symmetry
3) Creating of a few new modules
4) Addition of a epw_mob_ibte_sym for testing the IBTE using k-point symmetry.
Both epw_mob_ibte_sym and epw_mob_ibte should give the same result but
epw_mob_ibte_sym is much faster.
 2018-10-16 17:06:08 +01:00
Paolo Giannozzi 9355e671e3 More makefile glitches 2018-10-02 17:33:50 +02:00
Pietro Delugas 4fa547e5ec update configure script management of hdf5 library 2018-09-18 13:23:51 +00:00
Paolo Giannozzi 4277567973 Obsolete configure option removed 2018-09-07 17:14:10 +02:00
Iurii Timrov 0bc76d8100 Implementation of the new code hp.x to compute Hubbard U from DFPT. 
Iurii Timrov, Nicola Marzari, and Matteo Cococcioni,
Phys. Rev. B 98, 085127 (2018); arXiv:1805.01805
 2018-08-29 14:54:42 +02:00
Stefano de Gironcoli 82fc9fa868 adding PPCG to KS_Solvers directory. makedeps script updated 2018-08-03 04:15:56 +02:00
Pietro dc58e7e5ae Fix configure problems with PGI+OpenMP+MKL 2018-07-17 09:51:58 +00:00
Paolo Giannozzi 7f32483fff IN all Makefiles, LIBS replaced by QELIBS, to prevent unlikely but not 
impossible clashes with LIBS as defined by the OS or as used by the configure's
of external libraries (e.g. FoX, for which one such problem has been reported)
 2018-07-11 19:58:41 +02:00
Martin Schlipf 647f310f8e fix make clean for SternheimerGW 2018-07-03 10:00:21 +01:00
Pietro Delugas 8f0669bc67 F90 flags passed to fox config in a cleaner way 
exporting all QE F90 compilers flags may not work in many situations:

now a FOX_FLAGS is defined in make.inc, this is passed to FoX configure.
The content of this flag is set during configuration.
The configure script exports a @foxflags@ variable
which may be filled as needed. To program  the possible  content of the variable
one has to edit the m4/x_ac_qe_f90.m4  script.
As for now the only case when it is needed, is with the  PGFORTRAN compiler,
when the -Mlarge_arrays is set, in this for the FoX library to be
compatible it is necessary to compile also FoX with the same flag.
 2018-07-01 08:50:55 +02:00
paoloumari 3df0c87e8c Merge branch 'develop' of https://gitlab.com/QEF/q-e into develop 2018-06-30 10:41:46 +02:00
paoloumari 77881a0e05 Added support for new GWW/simple GWW/simple_bse GWW/simple_ip 2018-06-30 10:13:19 +02:00
Paolo Giannozzi 512b8f89b8 Version in configure update; documentation updated to reflect the absence 
of the CUDA enabled version, even if configure is ready for it
 2018-06-29 15:22:35 +02:00
Pietro Delugas d738a3d45e Merge branch 'bonfus/q-e-configcuda' into develop 2018-06-29 13:54:58 +02:00
Pietro Bonfa a809a9e893 Don't fail when cleaning twice 2018-06-28 11:53:49 +02:00
Davide Ceresoli b209e0e94e Updating plugin for v6.3 2018-06-18 11:38:49 +02:00
Paolo Giannozzi 60f7557a8a Debug flags for gfortran include check, sort of, for uninitialized variables 2018-06-15 14:14:58 +02:00
Martin Schlipf ae55178750 update SternheimerGW version number 2018-06-08 10:23:56 +01:00
Paolo Giannozzi 5343ce7c72 Misc changes in install utilities for compilation on Windows: 
- remove -pthread option in gfortran for non-threaded executables
- avoid double "//" in Makefile
- remove symbolic link iotk every time
 2018-05-27 17:26:59 +02:00
Pietro Bonfa 8457380d92 Aligned changes to touch-dummy removal. 2018-05-22 12:05:46 +02:00
Paolo Giannozzi 042bbe5449 Simplified Makefiles: removed uneeded "touch-dummy" targets. 
May still need some tweaking and the addition of .PHONY directive in Makefile
 2018-05-15 21:50:31 +02:00
Paolo Giannozzi 58705a9216 xdm test merged with other vdw-related tests 2018-05-09 18:31:07 +02:00
Pietro Bonfa 5c47b63d09 Removed -r8 also from cray section of configure 2018-04-18 17:38:40 +02:00
Pietro Bonfa 5f1be4d459 Reverted last two commits. Now install/configure is again in the repository. 2018-04-16 12:07:43 +02:00
Pietro Bonfa 02a81c7b58 Removed install/configure from the repository, added autogeneration of conf script if missing 2018-04-10 09:52:25 +02:00
Pietro Bonfa 466c74bd94 Added large_arrays and removed -r8 to F90 flags for PGI. Modified makefile of GPU Eigensolver accordingly 2018-04-06 10:36:59 +02:00
Pietro Bonfa b60d563cfa Patch from Pietro Delugas fixing propagation of FFLAGS for FoX 2018-04-05 09:56:10 +02:00
Paolo Giannozzi 81f69035ae Minor fixes for pedantic compilation (explicit declarations, character 
variables not truncated, etc). Added option --enable-pedantic in configure
(only gfortran)
 2018-03-26 18:40:16 +02:00
Pietro Bonfa 1ae22bd788 Refreshed configure, added helper functions for CUDA compilation. 2018-03-15 14:13:49 +01:00
Pietro Bonfa d7ef46d545 Updated building mechanism to allow for multiple CUDA libs 2018-03-15 10:40:29 +01:00
Pietro Bonfa ca1eca7a49 Fixed compilation. All references to GPU components are now in x_ac_qe_cuda.m4. 2018-03-14 16:23:58 +01:00
Davide Ceresoli fe1f002d34 URL for gipaw 6.2.2 2018-03-06 17:27:59 +01:00
Paolo Giannozzi 2554304d61 Functionality of makedeps.sh script restored 2018-02-26 15:23:11 +01:00
Paolo Giannozzi 22960e9b37 Quick-and-dirty memory tracker, courtesy Pietro Bonfà, added. Part of it had 
already been included by mistake in a previous commit. Can be activated using
script "dev-tools/mem_counter" on selected directories (and recompiling);
can be deactivated using "dev-tools/mem_counter -r" (and recompiling).
A small fortran file added into UtliXlib (seemed the most sensible place).
A small change to qes_libs.f90 to avoid compilation problems (line too long).
Small patch by Scott Brozel signaling download failures added.
Essential and very incomplete documentation of what is inside dev-tools added.
 2018-02-17 18:53:49 +01:00
Paolo Giannozzi 8dbf4faf0d Removed the no longer working machinery that saved svn revision information 
into version.f90. No idea how to adapt it to git.
 2018-02-15 09:39:31 +01:00
anoop chandran 322e94c781 corrected a minor mistake 2018-02-06 17:18:00 +01:00
anoop chandran 2e534440b1 changes for power systems 2018-02-06 17:16:43 +01:00
anoop chandran 5edc2b1d19 reactivated template copy for eigensolver-gpu 2018-02-06 15:32:03 +01:00
anoop chandran 40acc4af37 eigenslover-makefile template updated with global make.inc variables 2018-02-06 15:31:07 +01:00
anoop chandran bce6138b29 error caused by the old version eigensolver_makefile template fixed 2018-02-06 14:52:50 +01:00
anoop chandran 672e7976d4 missed a subdir in basemod_flags 2018-02-06 14:08:25 +01:00
anoop chandran 22c46567e7 added makfile template for gpu-eigensolver 2018-02-06 14:04:10 +01:00
anoop chandran b0605c7c87 eigensolver_gpu is added to BASEMOD_FLAGS (not included in LD_LIBS) 2018-02-06 13:51:52 +01:00
anoop chandran 39c272019f Added eigensolver external lib for GPU 2018-02-06 13:50:43 +01:00
Paolo Giannozzi 9cb7537fcb ELPA cleanup, following a suggestion by Ye Luo, Argonne: define 
__ELPA_2015 for old interface,__ELPA_2016 for new interface.
__ELPA_2017 is a mix of the two and was removed. Configure updated accordingly.
First attempt to commit into branch "develop"
 2018-02-05 17:16:07 +01:00
Pietro Delugas 23faf8edd2 routines in upftools needed a fix after I broke them with the last merge 2018-01-28 19:06:47 +01:00
Pietro Bonfa 457d408ed7 Build serial, run serial. Plus updated AC_PREREQ to 2.64 2018-01-26 17:32:01 +01:00
Pietro Bonfa ef429220b7 GPU eigensolver should not be there by default 2018-01-26 12:39:04 +01:00
Pietro Bonfa 6ce348c438 Initial draft for cuda detection in autotools 2018-01-25 18:49:45 +01:00
Pietro Bonfa fb0dc5b032 configure.ac now compatible with autoconf 2.69 2018-01-24 17:12:19 +01:00
Paolo Giannozzi 9af0317f8d Once again, a problem with modules in Makefiles. In order to simplify things, 
after the proliferarion of modules and libraries, I have collected into a
single variable BASEMOD_FLAGS, defined in make.inc, the list of directories
for modules, to be included by all codes. IMPORTANT NOTICE: re-run "configure",
the new Makefiles work in conjunction with the new make.inc
 2018-01-08 22:28:48 +01:00
giannozz 04b364b7cf FoX must be cleaned as well by a "make clean", or else compilation fails if 
done with a compiler different from the one previously used


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@14012 c92efa57-630b-4861-b058-cf58834340f0
 2017-11-26 09:11:55 +00:00
giannozz efe12bfd15 Spin-polarized SCAN (Hsin-Yu Ho and Marcos Calegari Andrade) for PW 
Check on libxc svn version removed: stable 3.0.1 version works


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@14009 c92efa57-630b-4861-b058-cf58834340f0
 2017-11-25 15:32:01 +00:00
giannozz d68da94095 Added make.inc for Fujitsu FX10: added option -x dir for cvray (prevents 
misinterpretation of Intel !DIR$ directives)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13988 c92efa57-630b-4861-b058-cf58834340f0
 2017-11-10 15:12:41 +00:00
paulatto d36cdf0ed3 Added a RELEASE_VERSION variable to the plugins_list to automatically updated Qe-version dependent packages, as it looks like we all forgot to update this time 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13976 c92efa57-630b-4861-b058-cf58834340f0
 2017-10-31 12:00:03 +00:00
pietrodelugas 4202cac866 updated the plugin list with the new url for gipaw 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13962 c92efa57-630b-4861-b058-cf58834340f0
 2017-10-27 11:43:24 +00:00
giannozz 2e4add51e1 More "configure" and user guide cleanup: remove support for obsolete machines 
(sparc), OS (solaris), compilers (pathscale plus others that never took off)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13960 c92efa57-630b-4861-b058-cf58834340f0
 2017-10-26 16:09:16 +00:00
giannozz c2567c51e8 Small change to configure by Jason to prevent appearence of uneeded "-lfftw3" 
Also: AIX deleted from configure and user guide, for good


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13959 c92efa57-630b-4861-b058-cf58834340f0
 2017-10-26 14:48:57 +00:00
giannozz bb112e77a8 __OPENMP => _OPENMP (set by all OpenMP-aware compilers) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13951 c92efa57-630b-4861-b058-cf58834340f0
 2017-10-25 07:32:10 +00:00
timrov c5166dbd28 makedeps was not finding dft-d3 modules required by PW/src 
O. Andreussi and I. Timrov


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13922 c92efa57-630b-4861-b058-cf58834340f0
 2017-10-16 15:02:12 +00:00
giannozz a756f96b8e Machinery for updated version.f90 simplified; references to obsolete D3 code 
removed; packaging script simplified and updated


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13866 c92efa57-630b-4861-b058-cf58834340f0
 2017-09-26 11:24:45 +00:00
sponce 4118ebf7cf Update version number EPW 4.2 to 4.3 
Update package reference for SGW for QE 6.2 



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13862 c92efa57-630b-4861-b058-cf58834340f0
 2017-09-26 09:48:19 +00:00
giannozz 9f829ba6da Final updates (minor stuff) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13853 c92efa57-630b-4861-b058-cf58834340f0
 2017-09-25 07:00:39 +00:00
giannozz dd6f05a28a Complete removal of g95 from configure 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13847 c92efa57-630b-4861-b058-cf58834340f0
 2017-09-18 08:46:37 +00:00
pietrodelugas 8844bbd786 inverted lookout for h5df5 compile wrappers; first try prefered parallel installation if failed try serial 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13809 c92efa57-630b-4861-b058-cf58834340f0
 2017-08-31 10:00:01 +00:00
pietrodelugas 6de60f8af0 replacing gawk with awk for setting hdf5 library path 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13758 c92efa57-630b-4861-b058-cf58834340f0
 2017-08-23 13:28:57 +00:00
pietrodelugas f2f2ae0689 typo correction on previous commit 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13715 c92efa57-630b-4861-b058-cf58834340f0
 2017-08-09 07:08:38 +00:00
pietrodelugas 5118e399a5 modified the FoX install script because it was not working on case insensitive filesystems 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13714 c92efa57-630b-4861-b058-cf58834340f0
 2017-08-09 06:57:17 +00:00
degironc a8340b4d40 Duplicate routines cdiaghg and rdiaghg moved from KS_Solvers/XX to LAXlib. 
Duplicate module mp_bands.f90 moved from KS_Solvers/XX to UtilXlib/mp_bands_util.f90
Makefiles and makedepend.sh updated
 
that should take care of the duplicate symbols




git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13712 c92efa57-630b-4861-b058-cf58834340f0
 2017-08-08 21:44:44 +00:00
pietrodelugas 065fa069cf adding the forgotten install/configure file together with few other things 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13657 c92efa57-630b-4861-b058-cf58834340f0
 2017-07-30 20:54:07 +00:00
pietrodelugas ef26b499f8 we need to force FoX configure to select the same compiler selected by the general configure 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13655 c92efa57-630b-4861-b058-cf58834340f0
 2017-07-30 18:25:55 +00:00
degironc 4636bca635 KS_Solvers directory has been created with three subdirectories: 
KS_Solvers/CG, KS_Solvers/Davidson, KS_Solvers/Davidson_RCI.
Two are currently used by QE, the third one implements the Davidson
diagonalization within the Reverse Communication Interface paradigm,
courtesy of Micael Oliveira.

KS_Solvers routines depend only on lower level libraries, notably UtilXlib, 
LAXlib, (SCA)LAPACK, and BLAS.

reorganization can be improved. For instance some duplicated routines like
cdiaghg and rdiaghg could/should be moved in LAXlib. This could reduce the need
to include  KS_Solvers directories in the link step of many codes.    

Minimal changes to calling sequence have been made, essentially just adding
h_psi,s_psi,g_psi and h_1psi,s_1psi routines names as arguments (with a
specific calling sequence ihardcode inside the routines that agree with PWSCF one). 
This could be avoided adopting the RCI paradigm.

Compiled in serial and parallel, 177/182 pw tests passed (3 that were failing 
even before on my laptop pw-berry, pw-langevin, pw-pawatom + 2 unknown==not tested), 
12 /17 cp tests passed (some o2-us-para-pbe-X fail but the same was for the 
original version)

I assume the modified calling procedure is working and the problem lies somewhere else.
 
Randomly tested some examples in pw, ph, pwcond and it seams to work.

Please report any problem.





git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13644 c92efa57-630b-4861-b058-cf58834340f0
 2017-07-29 12:19:19 +00:00
pietrodelugas 2d1e77948a adding the FoX library to the archive and adding its compilation as external library 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13643 c92efa57-630b-4861-b058-cf58834340f0
 2017-07-28 20:01:07 +00:00
degironc fe8300299c mp_diag.f90 moved from Modules to LAXlib 
dependencies updated


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13641 c92efa57-630b-4861-b058-cf58834340f0
 2017-07-28 14:21:28 +00:00
giannozz df779596bd F77_FUNC wrapper for C routines deleted with all associated configure machinery. 
IMPORTANT: please verify the correct functioning of "ec_fill_radii" for qmmm


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13640 c92efa57-630b-4861-b058-cf58834340f0
 2017-07-28 13:55:26 +00:00
degironc 3e20b43121 a problem with world_comm that was referenced in mp_global in 
an obscure way solved.



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13638 c92efa57-630b-4861-b058-cf58834340f0
 2017-07-28 12:32:24 +00:00
degironc 7fd27ba0ad UtilXlib directory created to contain a library (libutil.a) for 
basic operations: error handling, timing clocks, interfaces to basic mpi 
calls, find free units...
These routines are moved from Modules and dependencies to other modules
are removed. 

MANY files are updated to comply with the move.



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13629 c92efa57-630b-4861-b058-cf58834340f0
 2017-07-26 11:15:20 +00:00
spigafi db7c93931d Removed references of stuff I do not maintain or develop anymore. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13615 c92efa57-630b-4861-b058-cf58834340f0
 2017-07-22 14:33:19 +00:00
giannozz 93832116a9 Some more minor C-fortran cleanup 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13606 c92efa57-630b-4861-b058-cf58834340f0
 2017-07-18 17:35:40 +00:00
giannozz 9d3cd8474e Home-made definition of C_POINTER, used by FFTW, replaced by standard 
iso_c_module types and variables


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13600 c92efa57-630b-4861-b058-cf58834340f0
 2017-07-15 14:24:22 +00:00
sponce 8e0bc6116e Addition of external download of SternheimerGW to the Makefile 
By Martin Schlipf


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13595 c92efa57-630b-4861-b058-cf58834340f0
 2017-07-13 13:36:19 +00:00
giannozz ac97151f87 Patches by Pietro Bonfa' for new ELPA; configure updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13583 c92efa57-630b-4861-b058-cf58834340f0
 2017-06-30 08:44:25 +00:00
pietrodelugas 9eda5085fe in previous commit a automatically generated file, real change is here 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13566 c92efa57-630b-4861-b058-cf58834340f0
 2017-06-10 17:55:44 +00:00
pietrodelugas 3f4c30831f when available the configure script can query directly the hdf5 library for the proper libraries paths 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13565 c92efa57-630b-4861-b058-cf58834340f0
 2017-06-10 13:54:35 +00:00
giannozz 86735b69ae Link for GIPAW updated so that it compiles with the svn version 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13518 c92efa57-630b-4861-b058-cf58834340f0
 2017-05-18 13:18:36 +00:00
giannozz 1a573d9781 New xml should be the default 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13496 c92efa57-630b-4861-b058-cf58834340f0
 2017-05-08 07:20:46 +00:00
giannozz bc7be41c07 - Small configure changes proposed by Scot Brosell (Ohio Supercomputer Center) 
- configure updated (using v.2.69 of autoconf instead of v.2.63, so many
  differences but little new)
- Small documentation updates


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13490 c92efa57-630b-4861-b058-cf58834340f0
 2017-05-04 07:50:58 +00:00
giannozz 9ef1b00e40 The new xml format with schema is now the default. Use configure option 
"--disable-xml", or add -D__OLDXML to MANUAL_FLAGS in make.inc, to revert
to the old xml format (note: configure is not yet updated). IMPORTANT NOTICE: 
some codes *.e.g CP) will no longer work with the default choice, until fixed. 


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13405 c92efa57-630b-4861-b058-cf58834340f0
 2017-03-16 09:42:22 +00:00
spigafi b613387c8e Bump version up 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13374 c92efa57-630b-4861-b058-cf58834340f0
 2017-03-03 10:59:41 +00:00
spigafi c939f2f347 Refresh configure 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13341 c92efa57-630b-4861-b058-cf58834340f0
 2017-02-24 09:34:51 +00:00
spigafi 472faa2c2e West 2.0.1 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13338 c92efa57-630b-4861-b058-cf58834340f0
 2017-02-23 08:00:42 +00:00
paulatto 5951c8373a New location for the d3q project, also automatic download of the latest tar.gz is now possible (independently from the version hard-coded in the makefile), to allow for bugfixes to be distributed 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13332 c92efa57-630b-4861-b058-cf58834340f0
 2017-02-20 14:47:25 +00:00
spigafi db3d9d28c7 Regenerated configure 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13284 c92efa57-630b-4861-b058-cf58834340f0
 2017-02-05 14:25:25 +00:00
spigafi ee04aa519a PGI does not need two-step preprocessing 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13283 c92efa57-630b-4861-b058-cf58834340f0
 2017-02-05 14:20:21 +00:00
pietrodelugas 0e848e34f7 fixed the hdf5 library check in autoconf script 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13281 c92efa57-630b-4861-b058-cf58834340f0
 2017-02-02 15:28:05 +00:00
spigafi ede7a95597 Disabled ELPA 2016.05.003, added new API for ELPA 2016.11.001_pre. 
Configure does not detect the version, make sure you got the right one!


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13250 c92efa57-630b-4861-b058-cf58834340f0
 2017-01-15 16:36:42 +00:00
sponce b6571811da Update from wannier90-2.0.1 to the new wannier90-2.1.0 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13225 c92efa57-630b-4861-b058-cf58834340f0
 2017-01-07 16:42:26 +00:00
spigafi 1850d92c41 Cosmetic changes 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13212 c92efa57-630b-4861-b058-cf58834340f0
 2016-12-24 22:48:40 +00:00
paulatto 9355290c84 D3Q updated to latest version. 
I hope this is enough to get it downloaded, it would also be nice to have some kind of "latest" verion link that I can update. I'm thinking about moving this to some external server space for convenience (let me know if these problems are going to be obsolete with the upcoming portal update I've heard about)





git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13186 c92efa57-630b-4861-b058-cf58834340f0
 2016-11-28 10:25:41 +00:00
giannozz 229692d720 Cleanup of FFTXlib: 
1) routines fwfft and invfft moved out of file fft_interfaces.f90 into new
   file fft_fwinv.f90. Prevents massive recompilation if something changes
   in the FFT routines.
2) machine-dependent fft_scalar.*.f90 are now modules with different names,
   conditionally included into fft_scalar with a USE, no longer an #include.
   Avoids trouble with dependencies, allow simplification of makedeps.sh.
All changes should be harmless, but I have tested only FFTW, FFTW3, DFTI.
Please let me know if there is any problem



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13185 c92efa57-630b-4861-b058-cf58834340f0
 2016-11-27 21:43:15 +00:00
giannozz 388e5e4b58 QE made ready to use MPI module instead of mpif.h include file. See the three 
files Modules/parallel_include.f90, LAXlib/la_param.f90, FFTXlib/fft_param.f90
The latter two are now modules and are included as modules, no longer as files


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13183 c92efa57-630b-4861-b058-cf58834340f0
 2016-11-25 14:11:28 +00:00
giannozz 0350d74c8f No reason to have {} for one variable and () for all others 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13177 c92efa57-630b-4861-b058-cf58834340f0
 2016-11-24 08:16:19 +00:00
giannozz 08a362bc23 Miscellaneous cleanup 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13165 c92efa57-630b-4861-b058-cf58834340f0
 2016-11-19 18:24:14 +00:00
giannozz 0c0e1a3a21 Cleanup of __GFORTRAN and __INTEL #ifdefs, replaced by compiler-enabled 
preprocessing options (note: configure not updated) 


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13092 c92efa57-630b-4861-b058-cf58834340f0
 2016-10-05 17:48:02 +00:00
giannozz d7895a81ac Safer detection of FFT libraries with Intel MKL 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13089 c92efa57-630b-4861-b058-cf58834340f0
 2016-10-05 14:50:44 +00:00
spigafi 4fe0325106 Updated packaging procedure (still a lot of manual labor and checking, far than perfect) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13082 c92efa57-630b-4861-b058-cf58834340f0
 2016-10-04 07:29:34 +00:00
spigafi 6bdbee1b18 Configure regenerated (to backpot in to tag 6.0) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13079 c92efa57-630b-4861-b058-cf58834340f0
 2016-10-03 15:46:12 +00:00
ferretti 68da70db0a small bug fixed 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13078 c92efa57-630b-4861-b058-cf58834340f0
 2016-10-03 15:03:30 +00:00
ferretti fd83e84dfe WanT download made version independent 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13077 c92efa57-630b-4861-b058-cf58834340f0
 2016-10-03 13:54:36 +00:00
spigafi 69cd3955c0 PWgui included in qe source package 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13057 c92efa57-630b-4861-b058-cf58834340f0
 2016-10-02 10:01:15 +00:00
spigafi 9f1324e20b "Examples" is a new external target 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13056 c92efa57-630b-4861-b058-cf58834340f0
 2016-10-02 09:32:22 +00:00
spigafi 334d6f9823 Fix D3Q target, added Examples 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13055 c92efa57-630b-4861-b058-cf58834340f0
 2016-10-02 08:50:42 +00:00
spigafi ad603aeaed New packaging 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13052 c92efa57-630b-4861-b058-cf58834340f0
 2016-10-01 17:20:29 +00:00
spigafi 18c3354bc4 Detecting FFTW3 is not yet perfect ... 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13050 c92efa57-630b-4861-b058-cf58834340f0
 2016-10-01 17:10:43 +00:00
spigafi afc5313ca8 Supress warning in case of serial compilation 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13049 c92efa57-630b-4861-b058-cf58834340f0
 2016-10-01 17:10:07 +00:00
spigafi da25d73e12 Updated WEST 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13048 c92efa57-630b-4861-b058-cf58834340f0
 2016-10-01 13:59:08 +00:00