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939 Commits

Author SHA1 Message Date
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
spigafi 3eccb2d40c Updates 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13047 c92efa57-630b-4861-b058-cf58834340f0
 2016-10-01 13:55:35 +00:00
spigafi 08cb39e8b8 ELPA as external library, step 1 (ScaLAPACK continues to be mandatory). Added 
"--with-elpa-include" and "--with-elpa-lib" to the configure, need to use 
"-L<path> -l<lib>" and "-I<path>" for now.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13041 c92efa57-630b-4861-b058-cf58834340f0
 2016-09-29 22:13:41 +00:00
kokalj 5654816df6 typo correction 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13031 c92efa57-630b-4861-b058-cf58834340f0
 2016-09-27 09:14:12 +00:00
pietrodelugas 608a4a23fe configure was failing to detect the hdf5 library with gcc that needs some hind to find where H5Fcreate is 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13014 c92efa57-630b-4861-b058-cf58834340f0
 2016-09-24 18:28:40 +00:00
paulatto 09097a29bb Putting back the last commit which I had reverted by mistake 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12985 c92efa57-630b-4861-b058-cf58834340f0
 2016-09-19 13:13:45 +00:00
paulatto 36b863d7cd Added automatic download and compialtion of D3Q and phonon thermal transport codes 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12984 c92efa57-630b-4861-b058-cf58834340f0
 2016-09-19 13:03:44 +00:00
spigafi ffa1b2289d Try to avoid full path in make.inc in LAPACK_LIBS and BLAS_LIBS. Helps avoiding 
compiler error in environment.f90 when a string exceeds 132 characters


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12955 c92efa57-630b-4861-b058-cf58834340f0
 2016-09-11 15:03:08 +00:00
spigafi ce83f0bd4a PHonon d3.x does not exist anymore 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12954 c92efa57-630b-4861-b058-cf58834340f0
 2016-09-11 15:01:06 +00:00
spigafi 77c713cf07 BLAS is not longer internal/external. It always comes with Netlib LAPACK or 
vendor-optimized math library detected by the configure 


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12950 c92efa57-630b-4861-b058-cf58834340f0
 2016-09-11 13:49:55 +00:00
spigafi ce634465c3 The position where AC_ARG_WITH and AC_ARG_ENABLE are located matters. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12945 c92efa57-630b-4861-b058-cf58834340f0
 2016-09-10 22:00:14 +00:00
spigafi 4890596d9d "--with-internal-blas" and "--with-internal-lapack" deprecated and collapsed in 
"--with-netlib". Netlib LAPACK package still present under archive/, tested 
self-downloading in case it is missing


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12944 c92efa57-630b-4861-b058-cf58834340f0
 2016-09-10 21:27:20 +00:00
spigafi 7f7807a958 Netlib BLAS is part of Netlib LAPACK (same packaging). No point to keep two 
separated targets. Configure option will reflect this as well. More cleaning 
needed toward simplified makefiles


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12939 c92efa57-630b-4861-b058-cf58834340f0
 2016-09-09 14:27:10 +00:00
spigafi 43872cf725 Netlib LAPACK is shipped with its own BLAS 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12938 c92efa57-630b-4861-b058-cf58834340f0
 2016-09-09 13:57:30 +00:00
spigafi 5f2d8af74c Compact form, minor fixes. I hope this is the last time I have to touch it... 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12937 c92efa57-630b-4861-b058-cf58834340f0
 2016-09-09 13:56:17 +00:00
spigafi 924f0147d8 Major version extracted properly when Intel compiler is used 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12935 c92efa57-630b-4861-b058-cf58834340f0
 2016-09-09 13:02:56 +00:00
spigafi 3d761c6060 Fix needed to deal with awful URL generated by QE-FORGE 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12934 c92efa57-630b-4861-b058-cf58834340f0
 2016-09-09 13:02:12 +00:00
spigafi 7757328be1 Improved HDF5 checks by controlling major/minor version of GNU (>= 4.9) and by 
verifying if hdf5.mod exists. Silent but in MPIF90 checkings due to awk. awk 
and autoconf is a nasty combination, never do it! awk now replaced with cut.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12933 c92efa57-630b-4861-b058-cf58834340f0
 2016-09-09 10:20:08 +00:00
spigafi 57a852b34a "download_and_unpack" used for all plug-ins and netlib libraries. Implementation 
can be better, still working on this...


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12931 c92efa57-630b-4861-b058-cf58834340f0
 2016-09-08 22:20:44 +00:00
spigafi f48447ed67 These files are no need anymore 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12930 c92efa57-630b-4861-b058-cf58834340f0
 2016-09-08 22:18:41 +00:00
spigafi 21a0e267b4 Updated Netlib versions (BLAS to 3.6.0, LAPACK to 3.6.1). 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12929 c92efa57-630b-4861-b058-cf58834340f0
 2016-09-08 20:52:28 +00:00
spigafi 80c9a93100 Why force cross-compiling mode every time? Let see how things go without it ... 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12927 c92efa57-630b-4861-b058-cf58834340f0
 2016-09-08 09:18:36 +00:00
spigafi 9fbfde5865 AC_CHECK_FILE if cross_compiling=no or AC_CHECK_HEADER if cross-compiling=yes 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12926 c92efa57-630b-4861-b058-cf58834340f0
 2016-09-08 09:13:46 +00:00
spigafi 65bf3e129a HDF5_LIB, not HFD5_LIB 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12909 c92efa57-630b-4861-b058-cf58834340f0
 2016-09-02 12:19:28 +00:00
spigafi 8ce42462e1 __PARA completely deprecated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12902 c92efa57-630b-4861-b058-cf58834340f0
 2016-09-01 11:19:13 +00:00
spigafi 7dbc8682dd Cleaning GPU targets. Version numbers updated. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12875 c92efa57-630b-4861-b058-cf58834340f0
 2016-08-29 13:06:21 +00:00
giannozz f54a31d7b6 "vi" ahi ahi 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12874 c92efa57-630b-4861-b058-cf58834340f0
 2016-08-29 12:49:09 +00:00
giannozz 325d3a75c6 The last changes to the makedeps script were not so smart (the script itself is 
not so smart and should be simplified as much as possible). Minor Makefile 
change: it is no longer needed to compile Modules in order to run the makedeps
script (it is sufficient to regenerate the version.f90 file). 
make.depend updated: there were several dependencies of nonexistent files.   


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12873 c92efa57-630b-4861-b058-cf58834340f0
 2016-08-29 12:42:14 +00:00
giannozz efa859db8c makedeps script updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12871 c92efa57-630b-4861-b058-cf58834340f0
 2016-08-29 07:49:22 +00:00
spigafi db91f99ce3 Prehistoric. Removed. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12870 c92efa57-630b-4861-b058-cf58834340f0
 2016-08-28 22:55:43 +00:00
spigafi f9db262ff3 I believe FERMI does not exist anymore ... 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12869 c92efa57-630b-4861-b058-cf58834340f0
 2016-08-28 22:53:08 +00:00
spigafi 7097b1cfea Never properly maintained. Removed. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12868 c92efa57-630b-4861-b058-cf58834340f0
 2016-08-28 22:31:36 +00:00
spigafi de10aaed31 Very few BlueGene/Q left in the world (and soon they will be dismissed). 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12867 c92efa57-630b-4861-b058-cf58834340f0
 2016-08-28 22:29:39 +00:00
spigafi c677659169 --enable-xml add __XDS to make.inc 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12862 c92efa57-630b-4861-b058-cf58834340f0
 2016-08-28 10:33:22 +00:00
spigafi 3f01729b5f OpenMP flag changes if ifort version > 15. Changed few name comnvention inside m4 files. configure script regenerated. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12855 c92efa57-630b-4861-b058-cf58834340f0
 2016-08-27 11:06:46 +00:00
spigafi f08e946b63 Another revert (r12419): cpp used only when needed instead of every time. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12854 c92efa57-630b-4861-b058-cf58834340f0
 2016-08-27 09:54:12 +00:00
spigafi 1294cd1733 HDF5 configured in semi-automatic way, a valid installation path must be specified. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12853 c92efa57-630b-4861-b058-cf58834340f0
 2016-08-26 20:38:11 +00:00
spigafi 6280936868 First HDF5 support -- changes pending 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12850 c92efa57-630b-4861-b058-cf58834340f0
 2016-08-26 14:34:01 +00:00
spigafi 45a9c121aa Minor updates 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12843 c92efa57-630b-4861-b058-cf58834340f0
 2016-08-26 00:37:34 +00:00
spigafi 79ea4da189 Reverting a change causing problems (r12419) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12842 c92efa57-630b-4861-b058-cf58834340f0
 2016-08-25 22:34:49 +00:00
giannozz 7ce7d161bf Makefile simplification: TOPDIR is used to define the same LIBOBJS everywhere. 
In case of trouble, see instruction in the make.inc file.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12840 c92efa57-630b-4861-b058-cf58834340f0
 2016-08-25 19:27:31 +00:00
sponce 9fb8eac101 I forgot two .inc in configure... sorry. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12553 c92efa57-630b-4861-b058-cf58834340f0
 2016-07-01 11:17:31 +00:00
sponce adcd78e7d5 Changes from .sys to .inc. 
.sys has to be conserved temporarily to be compatible with Wannier90.



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12552 c92efa57-630b-4861-b058-cf58834340f0
 2016-07-01 10:08:41 +00:00
giannozz 157eff6074 This is also needed 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12540 c92efa57-630b-4861-b058-cf58834340f0
 2016-06-25 07:29:38 +00:00
giannozz 02ce4df8d6 make.sys => make.inc. All other codes using make.sys should modify their build 
mechanism accordingly.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12539 c92efa57-630b-4861-b058-cf58834340f0
 2016-06-25 07:26:50 +00:00
giannozz 8c9e19e6ac configure-new is actually old and not usued 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12486 c92efa57-630b-4861-b058-cf58834340f0
 2016-06-11 15:00:38 +00:00
spigafi f6fc0c59bb Since we use now the configure.h generated by WanT, let remove it only when distclean is invoked 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12420 c92efa57-630b-4861-b058-cf58834340f0
 2016-05-19 08:34:33 +00:00
giannozz 28b480434e Improvements of configure, courtesy of David Strubbe 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12419 c92efa57-630b-4861-b058-cf58834340f0
 2016-05-18 19:05:54 +00:00
giannozz bbfca3eabb Option -C to cpp removed; various blas/lapack cases marked as obsolete 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12416 c92efa57-630b-4861-b058-cf58834340f0
 2016-05-18 13:51:34 +00:00
spigafi 513e19fccf Configure re-generated as per request in r12364 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12409 c92efa57-630b-4861-b058-cf58834340f0
 2016-05-15 17:39:27 +00:00
spigafi d9f4d5655f Minor changes in various makefiles 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12408 c92efa57-630b-4861-b058-cf58834340f0
 2016-05-15 17:38:52 +00:00
spigafi 9091dbcf18 Minor fixes to make install 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12407 c92efa57-630b-4861-b058-cf58834340f0
 2016-05-15 16:46:55 +00:00
giannozz 74dddf1e9f This wasn't supposed to be in the previous commit 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12365 c92efa57-630b-4861-b058-cf58834340f0
 2016-04-27 15:01:44 +00:00
giannozz df30a665aa Explicit preprocessing produces *_tmp.f90 files instead of *.F90 files, to 
prevent trouble with OS-X. May or may not work (it won't unless configure
is updated: please somebody with v.2.63 of autoconf do it), may turn out to
be obsolete anyway.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12364 c92efa57-630b-4861-b058-cf58834340f0
 2016-04-27 14:53:38 +00:00
spigafi 9f75263c56 Final fixes for EPW build process. Now it works ... yeee 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12356 c92efa57-630b-4861-b058-cf58834340f0
 2016-04-25 17:19:14 +00:00
sponce 589e35f0a4 EPW Makefile bugfix. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12355 c92efa57-630b-4861-b058-cf58834340f0
 2016-04-25 16:31:58 +00:00
spigafi 82a202d03c Couple of typos fixed backported from v5.4.0 archive 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12354 c92efa57-630b-4861-b058-cf58834340f0
 2016-04-25 11:40:02 +00:00
spigafi a8a8fcb756 EPW downloaded and unpacked if not present in the working directory 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12353 c92efa57-630b-4861-b058-cf58834340f0
 2016-04-25 11:23:14 +00:00
spigafi d5641dc15a Getting ready for v5.4.0 release 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12348 c92efa57-630b-4861-b058-cf58834340f0
 2016-04-24 18:25:19 +00:00
giannozz e94ed4d517 Bug in Raman fixed, misc documentation updates 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12334 c92efa57-630b-4861-b058-cf58834340f0
 2016-04-22 12:51:16 +00:00
spigafi abc2759165 Fix issues on BlueGene -- configure not regenerated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12333 c92efa57-630b-4861-b058-cf58834340f0
 2016-04-22 11:07:33 +00:00
giannozz baaa62ae0a Configure modified so that it produces a file include/configure.h with 
compilation info - borrowed from WanT. Not yet used anywhere, though, 
but it could be easily included and reprinted at startup.

EVERYBODY PLEASE CHECK include/defs.h.README FOR COMPLETENESS AND CORRECTNESS! 


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12292 c92efa57-630b-4861-b058-cf58834340f0
 2016-04-10 16:34:50 +00:00
degironc a2ede6d760 qexml.f90/pw_restart.f90 : saves/reads variable acfdt_in_pw which is set by default 
to .false. in acfdt_in_pw.f90.

wfcinit.f90  checks whether wfc unit is open before reading. if not opens it and 
closes it after reading. ie: the status of the unit is the same as it was originally.
 
makedeps.sh updated for ACFDT/src directory

all these changes should be harmless unless one plays with acfdt_in_pw 




git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12278 c92efa57-630b-4861-b058-cf58834340f0
 2016-04-04 20:16:41 +00:00
degironc 620330f595 -npot flag to deal with potential parallelization (recently suppressed) mapped into image parallelization 
a few more flags needed for ACFDT added to acfdtest.f90 (hopefully soon to be removed)
 makedeps.sh adapted to the new LR_Modules structure 



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12247 c92efa57-630b-4861-b058-cf58834340f0
 2016-03-24 19:14:59 +00:00
puma 2ec67fa984 Added GWL BSW. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12234 c92efa57-630b-4861-b058-cf58834340f0
 2016-03-21 11:31:57 +00:00
sponce 13ebafb372 Modification to the EPW makefile + debug of qmmm.f90 for gfortran suggested by Paolo 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12203 c92efa57-630b-4861-b058-cf58834340f0
 2016-03-10 15:23:43 +00:00
timrov 01bf571bd4 The TDDFPT module is no longer dependent on PHonon. All the dependencies were moved to LR_Modules. 
Further reunification of TDDFPT with the routines in LR_Modules can and should be done.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12183 c92efa57-630b-4861-b058-cf58834340f0
 2016-02-28 15:47:13 +00:00
giannozz 2afbc2c441 Removal of obsolete case: MKL v.8 and earlier 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12088 c92efa57-630b-4861-b058-cf58834340f0
 2016-02-02 12:31:49 +00:00
giannozz 37a161e9c6 Minor documentation updates 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12084 c92efa57-630b-4861-b058-cf58834340f0
 2016-01-30 21:54:15 +00:00
giannozz a89c019e29 Setting of FDFLAGS on AIX machines wasn't working any longer 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12081 c92efa57-630b-4861-b058-cf58834340f0
 2016-01-30 08:01:40 +00:00
giannozz 33ec1a8646 A few minor things left out of last commit 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12074 c92efa57-630b-4861-b058-cf58834340f0
 2016-01-26 13:06:44 +00:00
spigafi 93d651f847 Improving FFTW detection (courtesy of Nicola Varini). 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12069 c92efa57-630b-4861-b058-cf58834340f0
 2016-01-26 05:05:27 +00:00
ccavazzoni 8bc1abd65e - Changes for LAXlib 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12063 c92efa57-630b-4861-b058-cf58834340f0
 2016-01-23 20:10:40 +00:00
spigafi 6ac81c8eb2 Detecting HDF5 (the associated m4 is not fully tested, do not regenerate the configure yet). 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12055 c92efa57-630b-4861-b058-cf58834340f0
 2016-01-23 18:10:54 +00:00
degironc c436762fe4 dependencies and Makefiles updated so that "make all" compiles 
PH/phcom.f90 split in PH/phcom.f90 + LR_Modules/lrcom.f90 that contains
qpoint module 
A number of routines using these variables needed to be modified to explicitely
load qpoint (in addition to phcom)



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12005 c92efa57-630b-4861-b058-cf58834340f0
 2016-01-18 22:48:44 +00:00
giannozz 734458dd8c Script that produces dependencies simplified and re-ordered 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12004 c92efa57-630b-4861-b058-cf58834340f0
 2016-01-18 21:07:04 +00:00
spigafi cb2e008d8d Old stuff 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11978 c92efa57-630b-4861-b058-cf58834340f0
 2016-01-12 05:09:26 +00:00
spigafi d55fa05fb7 These specialized up-to-date make.sys examples for CRAY XK7 are probably not up-to-date anymore... 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11977 c92efa57-630b-4861-b058-cf58834340f0
 2016-01-12 05:08:23 +00:00
spigafi 7304bde6b6 Re-introduced support to recent Apple/OSX 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11976 c92efa57-630b-4861-b058-cf58834340f0
 2016-01-12 04:59:04 +00:00
spigafi 6ea4f9c1ae Release done. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11972 c92efa57-630b-4861-b058-cf58834340f0
 2016-01-08 16:17:53 +00:00