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286 Commits

Author SHA1 Message Date
spigafi ca2afbd4ab ELPA can be self-compiled within QE build process or it is possible to specify a path where the library has been altrady built. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10449 c92efa57-630b-4861-b058-cf58834340f0
 2013-08-27 15:28:29 +00:00
giannozz 4aba70728a On ppc64 architecture, the correct option should be -D__LINUX_ESSL, not __ESSL 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10284 c92efa57-630b-4861-b058-cf58834340f0
 2013-05-30 12:59:31 +00:00
spigafi 57c4e1669a Fixed typo. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10195 c92efa57-630b-4861-b058-cf58834340f0
 2013-04-27 14:11:06 +00:00
spigafi 06fa50001c There were a problem at the linking phase using ifort... this need to be double-checked properly. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10118 c92efa57-630b-4861-b058-cf58834340f0
 2013-04-08 10:34:50 +00:00
giannozz d40e82de01 Configure can now distinguish between mkl interface for ifort and for 
gfortran/g95 (I assume that the g95 behaves like gfortran in this respect)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10106 c92efa57-630b-4861-b058-cf58834340f0
 2013-04-05 14:52:50 +00:00
spigafi 7177337cf2 CRAY flags, final (hopefully good) version. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10095 c92efa57-630b-4861-b058-cf58834340f0
 2013-04-03 13:11:30 +00:00
obm 967222ff2a Intel composer XE series has a new idea where to put MKL. I've modified the 
configure script accordingly. Checked using MacOsX 10.8.3 and intel 13. 
Please check well behavior in linux.  


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10093 c92efa57-630b-4861-b058-cf58834340f0
 2013-04-02 19:43:19 +00:00
spigafi 150f0e82d5 CRAY compiler now supported. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10087 c92efa57-630b-4861-b058-cf58834340f0
 2013-03-28 16:57:44 +00:00
giannozz 4e6b194b7b Configure updated to recognize i386-apple-darwin* architecture as mac686. 
Option --with-scalapack has better explanation and doesn't default to "no"
unless "no" is explicitly specified


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9956 c92efa57-630b-4861-b058-cf58834340f0
 2013-02-08 12:09:48 +00:00
spigafi aa8b2def03 ke all' now works also when ELPA is enabled, linking occours properly. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9921 c92efa57-630b-4861-b058-cf58834340f0
 2013-02-03 13:48:18 +00:00
spigafi 8a232a9482 CRAY systems support Intel compiler 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9587 c92efa57-630b-4861-b058-cf58834340f0
 2012-10-28 22:17:50 +00:00
spigafi fb8e2c8d84 ELPA v0.2: temporary disabled OpenMP extensions since they were producing crashes on Linux machines, added COPYING/License informations, improved configure (if --without-elpa then the library is not compiled at all). 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9564 c92efa57-630b-4861-b058-cf58834340f0
 2012-10-23 11:30:37 +00:00
spigafi b2b24dd848 ELPA library is completely detached from the main code, compiled as external library provided under ./archive/ 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9559 c92efa57-630b-4861-b058-cf58834340f0
 2012-10-20 14:56:34 +00:00
spigafi 91d48c02c1 Improvements for BG/Q suggested by Carlo Cavazzoni (please double-check, I do not have an access to a BG/Q machine) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9558 c92efa57-630b-4861-b058-cf58834340f0
 2012-10-20 13:44:38 +00:00
faffinito ed7bf1dbfb Correction to a previous commit (now it integrates ELPA updated with revision 9449 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9452 c92efa57-630b-4861-b058-cf58834340f0
 2012-09-26 15:53:20 +00:00
spigafi 30be0a24c6 For CRAY and PGI the macro -D__IOTK_WORKAROUND1 is mandatory (and users usually forget it). 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9447 c92efa57-630b-4861-b058-cf58834340f0
 2012-09-24 22:14:10 +00:00
ccavazzoni 72706502d9 - configure re-processed (with autotools 2.65) to 
include further details of BG/Q machines


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9313 c92efa57-630b-4861-b058-cf58834340f0
 2012-08-15 21:05:04 +00:00
spigafi 5034059668 New configure regenerated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9277 c92efa57-630b-4861-b058-cf58834340f0
 2012-08-10 00:48:09 +00:00
spigafi 05cd55867c Missing -fopenmp in LDFLAGS if OpenMP is enabled. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9157 c92efa57-630b-4861-b058-cf58834340f0
 2012-07-07 07:09:03 +00:00
giannozz 8df82da85d Added option --with-scalapack=intelmpi with obvious meaning 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9060 c92efa57-630b-4861-b058-cf58834340f0
 2012-06-06 05:52:30 +00:00
spigafi 915003aae6 Improved PGI+OMP (added flags where needed). Detecting ACML_MP properly (at least where I tried the changes). 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8890 c92efa57-630b-4861-b058-cf58834340f0
 2012-04-14 19:02:48 +00:00
giannozz 509a845418 FFT from ACML removed (were not working any longer and have never been 
really useful anyway); -D__ACML remved as well, documentation updated


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8795 c92efa57-630b-4861-b058-cf58834340f0
 2012-03-17 15:26:26 +00:00
giannozz 47406c55ad New help message wasn't really helpful 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8639 c92efa57-630b-4861-b058-cf58834340f0
 2012-02-14 13:29:42 +00:00
marsamos 3f75fe81c3 --enable-environment add to configure for SOLVENT things 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8638 c92efa57-630b-4861-b058-cf58834340f0
 2012-02-14 13:07:40 +00:00
giannozz 5aa165020c Documentation pdates after removal of -DEXX 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8566 c92efa57-630b-4861-b058-cf58834340f0
 2012-02-01 21:37:29 +00:00
giannozz 02845d8461 Oops...much more had been removed in the previous commit than expected 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8553 c92efa57-630b-4861-b058-cf58834340f0
 2012-01-30 09:26:50 +00:00
giannozz 5557f3afab Old stuff removed: macppc, old Make.sys 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8543 c92efa57-630b-4861-b058-cf58834340f0
 2012-01-28 20:12:41 +00:00
giannozz 556da55f0b scalapack on sp6 automatically recognized if module loaded 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8400 c92efa57-630b-4861-b058-cf58834340f0
 2012-01-07 08:18:59 +00:00
giannozz d2000a6507 An attempt to have SP recognize scalapack 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8386 c92efa57-630b-4861-b058-cf58834340f0
 2012-01-05 19:35:16 +00:00
marsamos 44ec45bf04 extlibs deleted moved to archive and main install 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8377 c92efa57-630b-4861-b058-cf58834340f0
 2012-01-03 11:33:44 +00:00
giannozz 42267e720a wget or curl auto-detected by configure. Not sure it always works. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8332 c92efa57-630b-4861-b058-cf58834340f0
 2011-12-14 14:33:34 +00:00
giannozz f52f9955a2 Added (more exactly, activated) support for Scalapack library contained 
in recent MKL versions. It works on at least one machine.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8331 c92efa57-630b-4861-b058-cf58834340f0
 2011-12-14 13:59:08 +00:00
giannozz 32ac9359d0 Missing flag for openmp on some AIX machines 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7913 c92efa57-630b-4861-b058-cf58834340f0
 2011-06-28 13:46:13 +00:00
marsamos 05cfd8882b configure search option nomain, Added flag to plugins_makefile. 
now yambo is compiling automatically with ifort.



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7868 c92efa57-630b-4861-b058-cf58834340f0
 2011-06-15 09:53:20 +00:00
giannozz 253fae459c Configure didn't properly recognize mpif90 + pathscale compiler. 
I don't understand why the test of the compiler called by mpif90 
is sometimes done with mpif90 -v, sometimes with mpif90 -V


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7709 c92efa57-630b-4861-b058-cf58834340f0
 2011-04-28 08:46:01 +00:00
giannozz 21c7223b5b configure updated: now it makes some (not necessarily good!) usage of 
variables SCALAPACK_LIBS and SCALAPACK_DIR; SMP version of essl linked 
when compiling with openmp on aix (e.g. BlueGene) 


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7689 c92efa57-630b-4861-b058-cf58834340f0
 2011-04-21 12:04:55 +00:00
giannozz 5b623a015e Choose gfortran over g95 by default: gfortran is better maintained, produces 
faster executables, seems to be as reliable as g95.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7404 c92efa57-630b-4861-b058-cf58834340f0
 2011-01-17 12:59:52 +00:00
marsamos d3c7eb875c cahnge dir for wannier90-make.sys 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7239 c92efa57-630b-4861-b058-cf58834340f0
 2010-11-23 11:28:48 +00:00
giannozz 8bd4f61b6f Minor configure fix to prevent production of an empty value for MPIF90 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7202 c92efa57-630b-4861-b058-cf58834340f0
 2010-11-09 16:57:25 +00:00
obm dd9704527d Bugfix for default behaviour of xlc compilers in ppc64 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7156 c92efa57-630b-4861-b058-cf58834340f0
 2010-10-20 12:59:19 +00:00
obm 19da6aab82 The internal blas was not compiling correctly due to different compile flags 
used.

This is my first attempt to fix.

The solution I use is to define a new "precious" variable (as defined by gnu
automake standarts) extlib_flags, and pass it to make_blas.inc.in
The advantage of defining a precious variable is mostly due to caching against
problems in automatic remaking. The document is here:
http://www.gnu.org/software/hello/manual/autoconf/Setting-Output-Variables.html#Setting-Output-Variables

I also suggest setting variables from ln:145 to ln:151 in configure.ac as
precious variables to be on the safe side and conform to GNU guidelines.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7154 c92efa57-630b-4861-b058-cf58834340f0
 2010-10-19 21:22:47 +00:00
obm 270b8b0b59 This is a first attempt to make "ppc64" machine type relevant with 
IBM-LINUX-SLURM combination. I think this should not break compatibility,
with whatever that was intended with ppc64, but I do not have resources to test.
This is still highly experimental!


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7152 c92efa57-630b-4861-b058-cf58834340f0
 2010-10-19 15:09:21 +00:00
giannozz ac98aeb226 Cnfigure OpenMP again - there was still a misspelled variable 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7097 c92efa57-630b-4861-b058-cf58834340f0
 2010-09-25 07:36:27 +00:00
giannozz 21603c0efd Incorrect LDFLLAGS for openmp - please check 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7096 c92efa57-630b-4861-b058-cf58834340f0
 2010-09-24 21:24:27 +00:00
giannozz cf9b19fdc7 option -allow-multiple-defintions only on BG, not on other IBM machines 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7093 c92efa57-630b-4861-b058-cf58834340f0
 2010-09-19 08:36:46 +00:00
degironc f7b9561abc --enable-exx added to the configure script. 
If given make.sys is set so that the exact exchange part is compiled. No
need to manually edit it


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7090 c92efa57-630b-4861-b058-cf58834340f0
 2010-09-17 16:05:13 +00:00
nn245 ead25648b1 Deactivate probing for MKL scalapack. Automatic configuration needs to be solved. (N. Nemec) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7001 c92efa57-630b-4861-b058-cf58834340f0
 2010-08-20 12:13:30 +00:00
nn245 4e0a959e10 Search for MKL blacs&scalapack (needs further testing!) (N. Nemec) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6944 c92efa57-630b-4861-b058-cf58834340f0
 2010-08-02 10:13:36 +00:00
nn245 52df726c60 Correct comment in configure.ac (N. Nemec) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6943 c92efa57-630b-4861-b058-cf58834340f0
 2010-08-02 10:13:27 +00:00
giannozz 0fd926309a In previous commit, a linker option was missing 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6894 c92efa57-630b-4861-b058-cf58834340f0
 2010-07-09 08:29:21 +00:00