scnc
/
quantum-espresso
mirror of https://gitlab.com/QEF/q-e.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity
17,984 Commits 5 Branches 40 Tags 1.8 GiB
Commit Graph

419 Commits

Author SHA1 Message Date
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
giannozz 60c56264af configure updated to recognize MASS libs on BG machines 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6893 c92efa57-630b-4861-b058-cf58834340f0
 2010-07-09 08:02:47 +00:00
giannozz a49a489c85 Minor fixes for BG: better (?) check, on existence of /bgsys filesystem; 
use __ESSL instead on __LINUX_ESSL (not the good choice, at least in Julich)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6887 c92efa57-630b-4861-b058-cf58834340f0
 2010-07-06 17:02:54 +00:00
nn245 85f7d657d0 add -vec-report0 and -par-report0 to ifort compiler options to reduce pointless output (N. Nemec) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6864 c92efa57-630b-4861-b058-cf58834340f0
 2010-06-25 11:26:45 +00:00
giannozz 5820eb34da Yet another configure glitch with openmp 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6807 c92efa57-630b-4861-b058-cf58834340f0
 2010-05-29 13:15:04 +00:00
giannozz 356a1e73af Missing option in LDFLAGS for BG SMP 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6806 c92efa57-630b-4861-b058-cf58834340f0
 2010-05-29 10:59:34 +00:00
giannozz b6317b7e5a Missing space before and after "=" in "test" 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6805 c92efa57-630b-4861-b058-cf58834340f0
 2010-05-29 10:12:38 +00:00
giannozz cc81b1665d configure updated for MPI+OpenMP on BlueGene - may or may not work. Use as 
./configure ARCH=ppc64-bg --enable-openmp


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6802 c92efa57-630b-4861-b058-cf58834340f0
 2010-05-28 19:59:51 +00:00
giannozz 41c8c89044 Oops...one missing space and all machines are BlueGene 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6781 c92efa57-630b-4861-b058-cf58834340f0
 2010-05-21 08:49:42 +00:00
giannozz aa3c1b6356 BG configure glitch (use essl instead of fftw) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6780 c92efa57-630b-4861-b058-cf58834340f0
 2010-05-20 13:43:48 +00:00
giannozz 72c33e160b First attempt of configure for BlueGene - likely working only for the 
Julich machine. In other places, try "./configure ARCH=ppc64-bg BLAS_LIBS=...
LAPACK_LIBS=... SCALAPACK_DIR=... BLACS_DIR=..."


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6778 c92efa57-630b-4861-b058-cf58834340f0
 2010-05-20 13:02:28 +00:00
obm 8082e1d8ff Mac Os X 10.6 related info&touches 
!Warning: 64 bit support of intel compilers in Mac Os X 10.6.3 is buggy as of
11.1.088, any double complex on-the-fly constant passed to a subroutine i.e.
(1.d0,0.d0), is registered as a crazily small number.

!Warning: Trying to compile 64 bit using intel compilers 11.1.084 and below
results in very hard to debug errors, any on the fly double complex constant
overflows to a very small number leading to NaNs and unexpected zeroes everywhere

Intel compilers <11.067 are not supported under MacOs 10.6 (Linking Registers fail)

Be sure to use ranlib in compatibility mode


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6771 c92efa57-630b-4861-b058-cf58834340f0
 2010-05-15 23:43:19 +00:00
giannozz 4a40332d1a No reason to have two different ways to detect mkl 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6768 c92efa57-630b-4861-b058-cf58834340f0
 2010-05-14 13:12:54 +00:00
nn245 304e2541d5 Revert "configure: check for fftw (not fftw3)" (N. Nemec) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6757 c92efa57-630b-4861-b058-cf58834340f0
 2010-05-11 15:49:46 +00:00
nn245 ef33d7352e install/configure: improvements for crayxt (arch=crayxt is now autodetected) (N. Nemec) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6753 c92efa57-630b-4861-b058-cf58834340f0
 2010-05-10 17:34:46 +00:00
nn245 0cef31c889 install/configure.ac: use AC_PROG_FC rather than the old AC_PROC_F77 (N. Nemec) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6752 c92efa57-630b-4861-b058-cf58834340f0
 2010-05-10 17:34:36 +00:00
nn245 4c4841c5bc install/configure.ac: fix indentation (N. Nemec) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6751 c92efa57-630b-4861-b058-cf58834340f0
 2010-05-10 17:34:26 +00:00
nn245 d16365b2aa configure: check for fftw (not fftw3) (N. Nemec) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6750 c92efa57-630b-4861-b058-cf58834340f0
 2010-05-10 16:01:30 +00:00
nn245 36c741a6b8 Check for libraries blas-3/lapack-3 before blas/lapack (default on Debian/Ubuntu). (N. Nemec) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6749 c92efa57-630b-4861-b058-cf58834340f0
 2010-05-10 16:01:21 +00:00
nn245 e5bfde5be5 Add correct detection of pathscale mpif90 (N. Nemec) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6748 c92efa57-630b-4861-b058-cf58834340f0
 2010-05-10 16:01:03 +00:00
nn245 818e1be2a3 install/configure(.ac)?: normalize whitespace (N. Nemec) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6747 c92efa57-630b-4861-b058-cf58834340f0
 2010-05-10 16:00:47 +00:00
obm f0ec0671e9 Small touches for easier compilation in MACOS X 10.6 
This one enables compilation of pw using macports g95 gcc and apple libtool
I still have to test if the compilation was proper.

MacOs X 10.6 is an esoteric operating system, especially how the '64 bit' is
handled. Any help on the matter is really appreciated

1) g95 from macports complain that beta in exx.f90 is not an integer. I did not
 see any reason why it was not an integer either. Please verify

2) apple suplied ranlib has some 'touches' related to 'universal' libraries
which mix 64 bit 32 bit and ppc all together, this results in lost symbols
in some cases (sadly Q-E is one such case). Details at
http://osdir.com/ml/gnu.libtool.general/2002-07/msg00045.html
modifying configure.ac such that in mac pcs ranlib is run in compatibility mode

The next patch will be about MKL. At least in the trial version, MKL is supplied
with ifort by default, however configure does not look for it. I will check
if it is due to some esoteric behaviour, otherwise enable it.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6692 c92efa57-630b-4861-b058-cf58834340f0
 2010-05-02 06:25:01 +00:00
marsamos 8abea0f6c4 added AC_SUBST for topdir 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6584 c92efa57-630b-4861-b058-cf58834340f0
 2010-04-01 08:25:26 +00:00
ferretti 8ddad778e4 -fast option added to LDFLAGS when using sun studio. This is to avoid missing libraries 
due to a symbol name mismatch (__sincos).


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6512 c92efa57-630b-4861-b058-cf58834340f0
 2010-03-18 16:08:51 +00:00
giannozz 134cc39ef6 Cleanup of configure: removed several obsolete cases. Documentation 
updated accordingly, removed old stuff.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6508 c92efa57-630b-4861-b058-cf58834340f0
 2010-03-17 17:07:05 +00:00
giannozz a52eb0f295 Sun compiler name unified to sunf95 for both Solaris and Linux 
(please verify)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6504 c92efa57-630b-4861-b058-cf58834340f0
 2010-03-17 07:48:18 +00:00
giannozz e9b112ea4e "--with-scalapack" should be the default, as stated in the documentation 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6491 c92efa57-630b-4861-b058-cf58834340f0
 2010-03-16 09:42:50 +00:00
giannozz f0847d5054 Fixed problem on sp6: --with-scalapack + no scalapack = bogus library found 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6476 c92efa57-630b-4861-b058-cf58834340f0
 2010-03-09 09:26:08 +00:00
nn245 65ef38ae30 Fix error in configure -- affected compilers without CPP (N. Nemec) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6462 c92efa57-630b-4861-b058-cf58834340f0
 2010-03-02 15:01:07 +00:00
nn245 fadb0f945a Add -g flag to gfortran to include debugging symbols for better backtrace information (N. Nemec) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6461 c92efa57-630b-4861-b058-cf58834340f0
 2010-03-02 15:00:54 +00:00
giannozz 30026538c5 Added "-Mcache_align" for portland (Filippo Spiga) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6458 c92efa57-630b-4861-b058-cf58834340f0
 2010-03-01 21:12:00 +00:00
giannozz 3f297f87a9 Minor addition to installation system: makefile for cray-xt4 with openmp, 
configure updtae for openmp (Filippo Spiga), added possibility to pass
LD_LIBS to configure (Henning Glawe)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6452 c92efa57-630b-4861-b058-cf58834340f0
 2010-02-25 20:29:47 +00:00
marsamos 148e49c59b bug fixed for ibm essl 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6437 c92efa57-630b-4861-b058-cf58834340f0
 2010-02-18 10:43:48 +00:00
giannozz e31d6fabfd Workaround for PGI and Cray compilers that get confused by f77 files in 
Multigrid/: optimization for f77 files lowered from -fast to -O3
(courtesy of Filippo Spiga)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6414 c92efa57-630b-4861-b058-cf58834340f0
 2010-02-15 18:34:26 +00:00
nn245 8daa9b3256 Add traceback for ifort compilation (N. Nemec) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6412 c92efa57-630b-4861-b058-cf58834340f0
 2010-02-15 12:31:32 +00:00
nn245 b77ad91ac2 sunf90: fix -M compiler flag (N. Nemec) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6374 c92efa57-630b-4861-b058-cf58834340f0
 2010-02-09 15:16:14 +00:00
nn245 fec0711674 sunf90: correct -fpp option (N. Nemec) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6372 c92efa57-630b-4861-b058-cf58834340f0
 2010-02-09 15:15:57 +00:00
giannozz 4934b395ba Added signal processing by RdM. Disabled by default, enabled by option 
-D__TRAP_SIGUSR1 or using "./configure --enable-signals"


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6370 c92efa57-630b-4861-b058-cf58834340f0
 2010-02-08 19:25:34 +00:00
nn245 6e9aae1fcb Correctly detect gfortran in mpif90 call 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6320 c92efa57-630b-4861-b058-cf58834340f0
 2010-01-27 17:01:47 +00:00
nn245 ffc1fe51e7 Enable Sun Fortran on ia32 and x86_64 architectures 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6319 c92efa57-630b-4861-b058-cf58834340f0
 2010-01-27 17:00:47 +00:00
giannozz 197f6e7964 Configure cleanup and simplification. The unthreaded verison of MKL is 
now linked by default. Should work with recent versions of MKL as well.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6251 c92efa57-630b-4861-b058-cf58834340f0
 2009-12-15 12:35:55 +00:00
giannozz 2d451be769 Support for intel compilers v.7 and earlier (ifc) removed 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6246 c92efa57-630b-4861-b058-cf58834340f0
 2009-12-12 15:10:15 +00:00
giannozz c72f01195d Minor changes to increase clarity (or decrease obscurity) of configure 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6244 c92efa57-630b-4861-b058-cf58834340f0
 2009-12-12 11:16:36 +00:00
giannozz 6a1776186d Minor update for ifort: -i-static is deprecated and replaced by -static-intel 
since ifort v.10


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6241 c92efa57-630b-4861-b058-cf58834340f0
 2009-12-11 17:18:35 +00:00
giannozz e6d0b17d59 Debug message had been left in configure 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6117 c92efa57-630b-4861-b058-cf58834340f0
 2009-11-08 17:28:39 +00:00
obm 4666a4efea Some minor changes to configure environment: 
1)New wrapper for configure script now also outputs the help of install/configure when called with --help
2)A quick and dirty trick to make configure recognise MKL 10.x series in ia32 and x86_64 machines. Although
I have tested this on every machine I have my hands upon, would you be kind enough to check this more
throughly? Please note that some features of MKL 10 is not supported in MACOSX.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6104 c92efa57-630b-4861-b058-cf58834340f0
 2009-11-04 14:58:01 +00:00
marsamos 40cb97cd29 some logical problems in configure for lapack and blas 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6063 c92efa57-630b-4861-b058-cf58834340f0
 2009-10-21 07:15:47 +00:00
marsamos bd2f139c2b some inconsistencies in configure for use of essl solved. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6044 c92efa57-630b-4861-b058-cf58834340f0
 2009-10-19 16:34:06 +00:00
marsamos 568fc5d132 main configure files addapted to configure internal blas lapack 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6013 c92efa57-630b-4861-b058-cf58834340f0
 2009-10-15 13:25:31 +00:00
giannozz 5d4372e58a Cleanup: gfortran hacks split into __GFORTRAN (for bugs) and __STD_F95 
(for what is not a bug but a feature of standard f95: no allocatable arrays
in derived types); GWW made gfortran-compatible (#endif something is also
not standard ; removed unused allocate_bec and deallocate_bec; make.depend,
configure, doc updated


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5970 c92efa57-630b-4861-b058-cf58834340f0
 2009-09-25 14:05:11 +00:00
marsamos d212b0c605 add module coulomb_vcut for EXX div (G. Bussi, A. Ferretti, L. Martin-S) 
add plugins dir (and related modif to Makefile) for "external applications"
add released wannier90 (from www.wannier90.org) in plugins
small modif exx example
small bug fixed in nscf calc save_in_cbands for compilation with -DEXX


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5927 c92efa57-630b-4861-b058-cf58834340f0
 2009-09-13 16:48:24 +00:00
giannozz 9b71e171f1 Misspell corrected 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5855 c92efa57-630b-4861-b058-cf58834340f0
 2009-08-21 15:44:02 +00:00
ccavazzoni a146789805 - better support for SCALAPACK library. 
Now to build QE with SCALAPACK on SP6 you can simply configure it like that:
    module load blacs scalapack
    ./configure --with-scalapack
  In general confugure now looks for environment variable SCALAPACK_LIB and BLACS_LIB
  which are the standard on many systems


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5852 c92efa57-630b-4861-b058-cf58834340f0
 2009-08-20 13:24:31 +00:00
marsamos d0f7843250 Forgot to change configure after a test on iflag 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5842 c92efa57-630b-4861-b058-cf58834340f0
 2009-08-08 08:44:18 +00:00
marsamos ac1a8ef75c same as for configure.ac 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5840 c92efa57-630b-4861-b058-cf58834340f0
 2009-08-07 13:36:52 +00:00
giannozz 54d31284f8 Removed SHMEM, Makefiloes and make.depend updated; lenght => length ; misc 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5814 c92efa57-630b-4861-b058-cf58834340f0
 2009-08-04 14:34:32 +00:00
giannozz 67b47f975b Better (or less bad) configure support for openmp 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5771 c92efa57-630b-4861-b058-cf58834340f0
 2009-07-29 15:05:15 +00:00
giannozz ead2080eb4 First attempt towards a configure for openmp (--enable-openmp). 
Should work only for ifort + fftw


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5753 c92efa57-630b-4861-b058-cf58834340f0
 2009-07-25 14:59:51 +00:00
giannozz bf3af6870f Removed ARFLAGS_DYNAMICS - I don't think there is anybody still using 
PowerPC Macs with a buggy version of xlf requiring this workaround.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5739 c92efa57-630b-4861-b058-cf58834340f0
 2009-07-23 08:23:39 +00:00
giannozz 107a5d34aa Some configure tweaking: added options --enable-scalapack, --disable-wrappers, 
better message from --help


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5447 c92efa57-630b-4861-b058-cf58834340f0
 2009-02-25 16:45:57 +00:00
giannozz 567bc16387 Better treatment of the case of mismatching serial/parallel compiler: 
parallel one prevails


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5356 c92efa57-630b-4861-b058-cf58834340f0
 2009-01-26 21:12:41 +00:00
giannozz 3fe30d0ec3 Lapck testing uses dspev instead of zggev (the latter is not part of essl) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5277 c92efa57-630b-4861-b058-cf58834340f0
 2008-11-11 09:50:08 +00:00
giannozz 682e063081 Minor changes for Sun Sparcs 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5263 c92efa57-630b-4861-b058-cf58834340f0
 2008-11-04 11:04:30 +00:00
giannozz f22f6889c2 Bug in configure for some IBM SP machines 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5254 c92efa57-630b-4861-b058-cf58834340f0
 2008-10-30 15:31:30 +00:00
giannozz d1221754a4 configure slightly simplified and better explained 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5253 c92efa57-630b-4861-b058-cf58834340f0
 2008-10-30 08:04:41 +00:00
giannozz 0526f6ac21 More configure tweakings, preventing env. variable F77 to make trouble 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5247 c92efa57-630b-4861-b058-cf58834340f0
 2008-10-27 11:04:24 +00:00
giannozz c1d4096628 Detection of ffts in acml now really seems to work 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5246 c92efa57-630b-4861-b058-cf58834340f0
 2008-10-27 10:12:08 +00:00
giannozz 77f1aa4b1f More configure tweakings, removal of obsolete stuff. Blas, Lapack, fft from 
ACML should be recognized when using PGI and pathscale, intel not yet.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5245 c92efa57-630b-4861-b058-cf58834340f0
 2008-10-27 09:41:01 +00:00
giannozz 4e8eb847ac Ooops.. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5240 c92efa57-630b-4861-b058-cf58834340f0
 2008-10-24 14:24:22 +00:00
giannozz 8d339650a3 Minor changes to installation and its documentation 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5239 c92efa57-630b-4861-b058-cf58834340f0
 2008-10-24 12:41:05 +00:00
giannozz 0b8cbf3b75 Configure modified so that it recognizes FFTW3 and FFT libraries from ACML. 
Mostly untested. Support for external fftw v.2 removed.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5228 c92efa57-630b-4861-b058-cf58834340f0
 2008-10-18 14:40:51 +00:00
giannozz aba425bd18 Minor changes for Pathscale compiler 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5076 c92efa57-630b-4861-b058-cf58834340f0
 2008-07-27 18:01:53 +00:00
giannozz c80bd090af configure updated with small changes for NEC (courtesy of Nathalie Vast) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4833 c92efa57-630b-4861-b058-cf58834340f0
 2008-04-23 20:35:07 +00:00
giannozz ff3a40269f Added warning for serial/parallel compiler mismatch. Not that anybody 
will notice, even less understand, but at least we have tried.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4749 c92efa57-630b-4861-b058-cf58834340f0
 2008-03-19 11:58:19 +00:00
giannozz b7e3c74521 Better conceived (or at least, more studied) approach to the latest 
ifort+mkl v.10 weirdness: -lmkl_lapack is no longer required


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4674 c92efa57-630b-4861-b058-cf58834340f0
 2008-02-04 10:02:31 +00:00
giannozz 15fa2e07fb Attempt to fix linking for recent MKL - will not work in all cases, though 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4666 c92efa57-630b-4861-b058-cf58834340f0
 2008-01-30 21:03:37 +00:00
giannozz bea61e7dc2 Support for Solaris PC with Sun compiler added 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4631 c92efa57-630b-4861-b058-cf58834340f0
 2008-01-16 15:23:43 +00:00
giannozz 89763f735c FFT drivers for COMPLIB and CXML removed as well 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4594 c92efa57-630b-4861-b058-cf58834340f0
 2008-01-03 10:56:26 +00:00
giannozz f0cd38a152 Static linkng option for g95 as well 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4522 c92efa57-630b-4861-b058-cf58834340f0
 2007-12-12 10:59:29 +00:00
giannozz f0e14c73dd TODO updated, static option added for gfortran 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4521 c92efa57-630b-4861-b058-cf58834340f0
 2007-12-12 09:53:06 +00:00
cavazzon d689c5398c - fix for ftn cray xt4 compiler 
WARNING autoconf 2.59 generates a broken configure on cray xt4 systems!


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4507 c92efa57-630b-4861-b058-cf58834340f0
 2007-12-06 09:59:42 +00:00
giannozz 2af1f3ef6a Doc + configure update 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4463 c92efa57-630b-4861-b058-cf58834340f0
 2007-11-21 15:49:25 +00:00
giannozz c9cf24587e Version number updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4405 c92efa57-630b-4861-b058-cf58834340f0
 2007-11-06 15:28:29 +00:00
giannozz 3c24c5259e Makefile: added missing link, removed obsolete link 
configure: fixed case --disable-parallel that wasn't finding MKL,
removed some obsolete stuff (courtesy of Andrea Ferretti)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4023 c92efa57-630b-4861-b058-cf58834340f0
 2007-07-12 19:50:08 +00:00
giannozz ac82c40ab7 configure updated (only configure.ac had been previously updated). 
LD used instead of MPIF90 in Makefiles for loading. Since LD is used
anyway in iotk, it makes sense to use it. In some cases it may be
useful to have distinct options for compiling and for loading.
Minor cleanup in some routines


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3976 c92efa57-630b-4861-b058-cf58834340f0
 2007-06-20 17:04:47 +00:00
ceresoli 20db02bc29 Added includefftw="$try_iflags". It should be harmless. (D.C.) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3937 c92efa57-630b-4861-b058-cf58834340f0
 2007-05-11 15:57:19 +00:00
giannozz 669b8b20e5 Misc updates: configure (mac intel + ifort), make.depend, Makefiles 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3907 c92efa57-630b-4861-b058-cf58834340f0
 2007-04-10 20:39:42 +00:00
giannozz 0f87e3f8c0 Axel's suggested flags for ifort v.9 + mkl is now correctly implemented 
but temporarily disabled - apparently it doesn't work in some cases


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3825 c92efa57-630b-4861-b058-cf58834340f0
 2007-02-28 17:08:31 +00:00
giannozz 5c26f72021 Second attempt to implement Axel's suggested flags for ifort v.9 + mkl 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3822 c92efa57-630b-4861-b058-cf58834340f0
 2007-02-27 16:57:37 +00:00
giannozz 0116b4e4c4 oops, configure confusion ... 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3806 c92efa57-630b-4861-b058-cf58834340f0
 2007-02-22 08:08:33 +00:00
giannozz d654a566a7 Compilation of VIB removed from Makefile. TODO updated. 
configure updated following Axel's suggestion on semi-static linking


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3799 c92efa57-630b-4861-b058-cf58834340f0
 2007-02-21 12:44:17 +00:00
giannozz d2634693b8 Minor configure updates for nec 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3778 c92efa57-630b-4861-b058-cf58834340f0
 2007-02-13 15:38:19 +00:00
giannozz a60c0573f4 There isn't a strong reason to try a different compiler for F77 and 
F90. In at least some cases (eg F90=g95), this may create problems.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3775 c92efa57-630b-4861-b058-cf58834340f0
 2007-02-09 12:42:37 +00:00
giannozz 3a27d4dc0c Configure updated for Nec 
"makedeps.sh directory" works if there is "/" at the end of directory name


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3742 c92efa57-630b-4861-b058-cf58834340f0
 2007-02-02 17:56:08 +00:00
giannozz 1bd9f027f3 Updated configure for SX6 (Guido) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3530 c92efa57-630b-4861-b058-cf58834340f0
 2006-11-14 17:11:58 +00:00
giannozz 6595b18056 Yesterday's changes to configure were not that smart after all: 
changing cross_compilation may have unexpected side effects.
Now ranlib is set to echo only if a true corss compilation is performed


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3516 c92efa57-630b-4861-b058-cf58834340f0
 2006-11-08 08:15:51 +00:00
giannozz 3c0d2a794b Configure for Nec SX6 (courtesy of Guido Roma) 
Minor configure problem: do not load lapack if acml is present
on AMD with pgf90 compiler
Documentation update
Makefile: save cvs2cl.pl script


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3515 c92efa57-630b-4861-b058-cf58834340f0
 2006-11-07 16:02:47 +00:00
giannozz 77f79524f8 Yet another configure glitch: missing $ in variable name. 
As a consequence, internal blas were not loaded when needed.
Note that the large change in configure is due to the different
version of autoconf, not to the 1-character change in configure.ac


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3504 c92efa57-630b-4861-b058-cf58834340f0
 2006-11-03 09:55:19 +00:00
sbraccia f1b7789a5a INCLUDEFFTW environment variable was not properly used. Added the possibility to set 
PGPLOT_LIBS environment variable.
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3497 c92efa57-630b-4861-b058-cf58834340f0
 2006-10-29 23:20:12 +00:00
giannozz 454900a07b Better detection of atlas libraries 
script makedeps.sh accepts a directory as argument


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3468 c92efa57-630b-4861-b058-cf58834340f0
 2006-10-19 21:17:24 +00:00
giannozz 0263240f32 More fun with "configure": some cleanup + fixes for bugs introduced 
with the latest changes


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3442 c92efa57-630b-4861-b058-cf58834340f0
 2006-10-09 16:21:45 +00:00
giannozz 27c4f86482 Do not ignore (but do not check either) the values of BLAS_LIBS and 
LAPACK_LIBS if set


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3440 c92efa57-630b-4861-b058-cf58834340f0
 2006-10-06 20:58:03 +00:00
giannozz 0874b4a10c More minor installation cleanup 
lapack_mkl.f does not seem to be needed any longer starting from mkl v6 or so
Since earlier versions are not supported by configure anyway I removed it


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3436 c92efa57-630b-4861-b058-cf58834340f0
 2006-10-05 21:11:19 +00:00
giannozz af76cd8021 More installation cleanup / messup : 
blas and lapack libraries are specified solely in BLAS_LIB and LAPACK_LIB,
no more in MYLIB. A Lapack library is always compiled but used only if
needed. Problem with conflicting essl/lapack on cineca sp5 solved (i hope)
Re-run configure before complaining that nothing works !


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3435 c92efa57-630b-4861-b058-cf58834340f0
 2006-10-05 18:00:50 +00:00
giannozz bd24b32d6f Installation cleanup (maybe) : the blas libraries are always compiled, 
loaded only when nothing else is found using BLAS_LIBS


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3434 c92efa57-630b-4861-b058-cf58834340f0
 2006-10-05 01:19:44 +00:00
giannozz cc73a76a46 - misspell in configure 
- symmetrize_at needed for compilation of PP
- more preprocessing cleanup


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3427 c92efa57-630b-4861-b058-cf58834340f0
 2006-10-03 14:29:27 +00:00
giannozz aab0e4a65b More preprocessing and installation cleanup (or maybe messup) 
The include file for C routines is generated by configure,
in a way that should be very general and robust.  Beware:
you need to re-run configure to regenerate include/c_defs.h


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3423 c92efa57-630b-4861-b058-cf58834340f0
 2006-09-29 15:25:53 +00:00
giannozz 2bbb557fd4 Bug in the --disable-parallel option of configure fixed. 
It had gone unnoticed for a long time, but the recent changes
made its presence noticeable via a rather obscure failure.
C_POINTER is defined integer*N instead of integer(kind=N).
The former definition is obsolescent but always valid, while the latter
may fail for compilers (ex. NAG) not using the length in bytes as kind


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3413 c92efa57-630b-4861-b058-cf58834340f0
 2006-09-22 12:49:52 +00:00
giannozz 7d8cbc267d oops, I forgot this 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3412 c92efa57-630b-4861-b058-cf58834340f0
 2006-09-21 20:12:02 +00:00
giannozz 43e4e5d38d There is no reason to generate dependencies every time. Files 
make.depend are now in the CVS and shouldn't be updated unless
needed. Configure no longer runs makedeps.sh. Type 'make depend'
to regenerate dependencies.

Remove all */make.depend files before updating!


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3409 c92efa57-630b-4861-b058-cf58834340f0
 2006-09-21 17:49:53 +00:00
giannozz 1beef54c1c The check for dependencies must be done after fft_defs.h is written 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3408 c92efa57-630b-4861-b058-cf58834340f0
 2006-09-21 15:35:25 +00:00
giannozz fe7f0cfee7 More installation cleanup (or maybe messup): "configure" should now 
recognize the correct length of fortran integer variables containing
C pointers, writing it into file include/fft_defs.h . Side effects
not unlikely, please check and correct if you can (and dare to).
Version number moved to 3.2cvs


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3407 c92efa57-630b-4861-b058-cf58834340f0
 2006-09-21 15:23:47 +00:00
giannozz 5d0678797a Several unused variables removed from configure and make.sys 
configure should automatically recognize if "memstat" will work


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3404 c92efa57-630b-4861-b058-cf58834340f0
 2006-09-20 12:26:19 +00:00
cavazzon fafe34f06b - fixed a configuration problem with pgi compiler and preprocessor 
- elapsed_seconds substituted by cclock
- fortran version of scnds substituted by c version.

now time information is taken only through:
cclock   for the real wall clock time
scnds    for cpu time of the running process
defined in file clib/cptimer.c


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3400 c92efa57-630b-4861-b058-cf58834340f0
 2006-09-19 17:00:18 +00:00
giannozz 2956309aee Support for gfortran added (?) to configure; some configure cleanup 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3392 c92efa57-630b-4861-b058-cf58834340f0
 2006-09-14 17:08:51 +00:00
giannozz fb5318a4e7 Fixes for Mac OSX and XLF (courtesy of Pascal Thibaudeau) 
Documentation updates


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3386 c92efa57-630b-4861-b058-cf58834340f0
 2006-09-13 16:41:56 +00:00
giannozz 65988cde08 Minor changes related to Mac OS-X support - hopefully no more need to 
locate malloc.h and to define __MAC


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3379 c92efa57-630b-4861-b058-cf58834340f0
 2006-09-12 16:17:24 +00:00
giannozz 2fb4a947a1 Support for Mac OS-X (Intel) with g95 added in configure 
re-aligned configure and configure.ac
fixed minor format glitches signaled by g95
added __XLF preprocessing option
updated documentation and Make.*, removed obsolete Make.ibm*


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3374 c92efa57-630b-4861-b058-cf58834340f0
 2006-09-11 12:56:12 +00:00
giannozz 01140a43b9 Misc installation changes: 
- configure updated for mkl v. 8.1
- added some explanation of the meaning of all variables to the
  template make.sys.in
- configure.old and related documentation removed;
  a short section in README.install explains what to do
- the (obsolete) case of ifc v.6 and earlier extracted from
  configure and configure.old and confined in a single script
  (ifcmods.sh)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3280 c92efa57-630b-4861-b058-cf58834340f0
 2006-07-24 21:15:20 +00:00
giannozz 6ff55479e9 Added support for Pathscale compiler (courtesy of Paolo Cazzato) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3252 c92efa57-630b-4861-b058-cf58834340f0
 2006-07-06 15:50:28 +00:00
giannozz 84bb4944aa Fixed small bug (courtesy by David Prendergast) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3015 c92efa57-630b-4861-b058-cf58834340f0
 2006-04-12 06:39:03 +00:00
giannozz 5331e5825a configure should now correctly set __ESSL 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2925 c92efa57-630b-4861-b058-cf58834340f0
 2006-03-16 18:32:40 +00:00
giannozz c52b213c59 Documentation updtae 
configure: option -fpe1 for alpha


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2884 c92efa57-630b-4861-b058-cf58834340f0
 2006-03-08 10:07:42 +00:00
giannozz 0df6e4726b Doc and configure update (for sgi) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2830 c92efa57-630b-4861-b058-cf58834340f0
 2006-02-16 16:46:41 +00:00
silviu eacf41b7e8 added flag '-assume buffered_io' when compiling on alpha systems, for improved i/o rates. [silviu] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2792 c92efa57-630b-4861-b058-cf58834340f0
 2006-02-09 07:30:15 +00:00
giannozz 04829cc556 - Version number updated to 3.1 
- Changed format when writing a copy of the UPF file: for some reason
  the free format adds an initial blank character, causing the program
  to fail when reading (in fixed format) additional info for spin-orbit.
  Format A is now used when writing, free format when reading. (AdC)
- More preprocessing cleanup and documentation: anybody having access
  to weird machines is kindly requested to verify if things work


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2732 c92efa57-630b-4861-b058-cf58834340f0
 2006-01-26 16:42:14 +00:00
giannozz 11a97cf0c5 oops...this is the correct fixe for alpha with cxml 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2624 c92efa57-630b-4861-b058-cf58834340f0
 2005-12-20 19:54:32 +00:00
giannozz 9a2ff547a9 Fix for Alpha + cxml 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2613 c92efa57-630b-4861-b058-cf58834340f0
 2005-12-19 16:18:49 +00:00
ballabio fbf76f307a small fix [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2529 c92efa57-630b-4861-b058-cf58834340f0
 2005-11-30 11:02:30 +00:00
ballabio a299b8883f split architectures: 
linux32 --> ia32
linux64 --> ia64, amd64
check for acml on amd64
[Gerardo]


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2528 c92efa57-630b-4861-b058-cf58834340f0
 2005-11-29 18:15:04 +00:00
silviu c50008a9b2 Fixing the definition of F77 for the cygwing environment. [silviu] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2390 c92efa57-630b-4861-b058-cf58834340f0
 2005-10-28 22:18:36 +00:00
giannozz e069328cc9 Miscellaneous small fixes and additions 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2318 c92efa57-630b-4861-b058-cf58834340f0
 2005-10-20 14:01:39 +00:00
giannozz c2b00a1aa1 configure extended to a few more cases (Axel) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2290 c92efa57-630b-4861-b058-cf58834340f0
 2005-10-14 13:14:46 +00:00
silviu c14929df20 Added support for cygwin/g95 combination, for serial code. It seems that configure.ac is not used (???) and all changes were introduced in configure script directly. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2280 c92efa57-630b-4861-b058-cf58834340f0
 2005-10-10 12:38:49 +00:00
ballabio d67a6334db g95 does have preprocessing, configure updated [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2266 c92efa57-630b-4861-b058-cf58834340f0
 2005-10-06 16:38:53 +00:00
ballabio bba3053b97 another fix [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2263 c92efa57-630b-4861-b058-cf58834340f0
 2005-10-06 10:08:41 +00:00
ballabio d1f46ac488 fixed problem with compilation rules [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2262 c92efa57-630b-4861-b058-cf58834340f0
 2005-10-06 09:44:04 +00:00
ballabio 670f4b64d5 now configure checks separately for serial and parallel compilers [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2258 c92efa57-630b-4861-b058-cf58834340f0
 2005-10-05 18:11:25 +00:00
ballabio 28f2c7e151 small change in configure output [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2246 c92efa57-630b-4861-b058-cf58834340f0
 2005-09-28 17:23:50 +00:00
ballabio e6095f858c moved Espresso-specific stuff from configure to external file 
configure may now be used also for other projects [Gerardo]


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2244 c92efa57-630b-4861-b058-cf58834340f0
 2005-09-28 17:10:14 +00:00
ballabio 5c4650d89d added support for g95+mkl (second try) 
plus some editing to final messages [Gerardo]


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2238 c92efa57-630b-4861-b058-cf58834340f0
 2005-09-27 11:07:33 +00:00
ballabio 1d1662c84b added support for g95+mkl [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2237 c92efa57-630b-4861-b058-cf58834340f0
 2005-09-27 10:29:39 +00:00
giannozz 3345d18428 Final output of configure is somewhat less confusing 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2208 c92efa57-630b-4861-b058-cf58834340f0
 2005-09-22 16:20:09 +00:00
ballabio 2520086cc8 splitted LIBS into BLAS_LIBS, LAPACK_LIBS, FFT_LIBS etc. 
everybody please try reconfiguring and check if I broke anything
[Gerardo]


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1925 c92efa57-630b-4861-b058-cf58834340f0
 2005-05-31 14:23:38 +00:00
ballabio ae4564c717 - reorganization of library checks (more to come) 
- removed warnings that could intimidate little girls
[Gerardo]


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1853 c92efa57-630b-4861-b058-cf58834340f0
 2005-05-10 16:55:02 +00:00
ballabio 807c017e63 *** empty log message *** 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1799 c92efa57-630b-4861-b058-cf58834340f0
 2005-04-13 15:30:26 +00:00
ballabio f66875374b some reorganization [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1745 c92efa57-630b-4861-b058-cf58834340f0
 2005-03-23 15:43:32 +00:00
ballabio 18fae8c1f6 now makedeps.sh prints something 
it was taking too much time without saying anything
[Gerardo]


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1725 c92efa57-630b-4861-b058-cf58834340f0
 2005-03-18 11:30:21 +00:00
ballabio 5c4c8b9d26 more cleanup 
problems with f90flags_noopt fixed
[Gerardo]


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1715 c92efa57-630b-4861-b058-cf58834340f0
 2005-03-16 12:20:24 +00:00
ballabio 37be000572 cleanup [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1714 c92efa57-630b-4861-b058-cf58834340f0
 2005-03-16 11:45:27 +00:00
ballabio 765729b8b3 merged make.sys and make.rules together 
there was no reason they should be two different files
everybody must rerun configure
[Gerardo]


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1690 c92efa57-630b-4861-b058-cf58834340f0
 2005-03-08 18:44:10 +00:00
ballabio ee366d19b7 cleanup [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1689 c92efa57-630b-4861-b058-cf58834340f0
 2005-03-08 16:57:25 +00:00
ballabio 5d6d65b2d0 added support for SUNperf library [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1636 c92efa57-630b-4861-b058-cf58834340f0
 2005-02-11 10:11:20 +00:00
degironc 7a813e2b34 added Raman and atomic in the list of directories that need intel.pcl 
file (for old version of ifc).

stefano


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1612 c92efa57-630b-4861-b058-cf58834340f0
 2005-02-02 13:41:10 +00:00
ballabio 814541ab25 fixed library path for g95 at cineca [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1604 c92efa57-630b-4861-b058-cf58834340f0
 2005-02-01 11:35:22 +00:00
ballabio bb3049d4b9 another bug fix with libraries [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1578 c92efa57-630b-4861-b058-cf58834340f0
 2005-01-26 16:32:21 +00:00
ballabio 6b11ba0fbb configure always assumes to be cross-compiling [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1577 c92efa57-630b-4861-b058-cf58834340f0
 2005-01-26 14:34:55 +00:00
ballabio 7eb6218eb3 fixed detection of mass libraries [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1576 c92efa57-630b-4861-b058-cf58834340f0
 2005-01-26 11:24:20 +00:00
ballabio dea9920f5c fix for problem on a Sun [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1557 c92efa57-630b-4861-b058-cf58834340f0
 2005-01-14 12:12:34 +00:00
ballabio 1a88ccf424 fixed problem when $(MAKE) wasn't defined [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1556 c92efa57-630b-4861-b058-cf58834340f0
 2005-01-14 11:32:21 +00:00
giannozz c015af1f3c All mentions of obsolete directory PWNC/ removed 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1542 c92efa57-630b-4861-b058-cf58834340f0
 2005-01-05 17:23:07 +00:00
ballabio f1e9a608f1 fixed conflict with make flags [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1528 c92efa57-630b-4861-b058-cf58834340f0
 2004-12-21 17:54:07 +00:00
ballabio eb58674bd9 Sun compiler wants -M instead of -I to look for modules [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1523 c92efa57-630b-4861-b058-cf58834340f0
 2004-12-21 15:47:43 +00:00
cazzato e9c9ae954b Added path for mkl 7.2 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1509 c92efa57-630b-4861-b058-cf58834340f0
 2004-12-14 14:08:31 +00:00
giannozz e35cb747e8 No need to scare people with unnecessary WARNING 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1496 c92efa57-630b-4861-b058-cf58834340f0
 2004-12-07 08:24:59 +00:00
cavazzon 87700b86cc - some more changes relative to FPMD files 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1481 c92efa57-630b-4861-b058-cf58834340f0
 2004-11-25 15:43:24 +00:00
ballabio 2221832461 workaround for problem with systems where you can't run interactively 
[Gerardo]


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1477 c92efa57-630b-4861-b058-cf58834340f0
 2004-11-25 11:33:35 +00:00
ballabio 2b8623bf74 added F90FLAGS_NOOPT flag (asked by Carlo C.) [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1476 c92efa57-630b-4861-b058-cf58834340f0
 2004-11-24 17:34:47 +00:00