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Author SHA1 Message Date
oliviero 9834261286 Modified the makedeps.sh to operate also on the Solvent directory, when present. Since at the moment the directory is not present 
in the official distribution, I would keep the workaround of Paolo Giannozzi to avoid false (they are all within ifdef blocks) 
missing dependencies in PW.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7717 c92efa57-630b-4861-b058-cf58834340f0
 2011-04-28 11:46:36 +00:00
giannozz 4b2647c08f Version number updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7714 c92efa57-630b-4861-b058-cf58834340f0
 2011-04-28 11:03:00 +00:00
giannozz 0406ec0b82 The recent addition of pre-processed lines making reference to a module 
"solvent_base" not yet in the distribution breaks the script make.depends
This is just a workaround, waiting for better solutions


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7712 c92efa57-630b-4861-b058-cf58834340f0
 2011-04-28 10:58:42 +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
marsamos c740538825 add possibility of free postfix for plugins in plugin_makefile 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7653 c92efa57-630b-4861-b058-cf58834340f0
 2011-04-01 14:49:17 +00:00
marsamos 371899cc89 eliminated Multigrid dep in Make.something in dir install 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7607 c92efa57-630b-4861-b058-cf58834340f0
 2011-03-24 15:44:01 +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 b6cb973d67 updated plugin-Makefile for plumed 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7275 c92efa57-630b-4861-b058-cf58834340f0
 2010-12-02 13:47:37 +00:00
ccavazzoni b27e09a18a - link with esslsmp when building hybrid (MPI+OpenMP) executables 
on IBM platforms


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7253 c92efa57-630b-4861-b058-cf58834340f0
 2010-11-25 17:00:00 +00:00
marsamos 8b75c6258e make_wannier90.sys.in added to dir install 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7246 c92efa57-630b-4861-b058-cf58834340f0
 2010-11-23 11:57:58 +00:00
marsamos bbb6d4cdc6 plugins makefile moved to install dir 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7240 c92efa57-630b-4861-b058-cf58834340f0
 2010-11-23 11:29:17 +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 473a19205a All references to EE/ subdirectory and to libraries in Multigrid/ removed. 
Calls to variables and routines in EE/ commented, for the time being.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7226 c92efa57-630b-4861-b058-cf58834340f0
 2010-11-18 15:49:00 +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
giannozz 5220be7565 Mistake in last commit: quotes missing 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7199 c92efa57-630b-4861-b058-cf58834340f0
 2010-11-08 15:38:34 +00:00
giannozz b8eb7a81af PW does not (and must not!) depend any longer on modules in NEB - the 
previous dependency was due to the presence of leftover files


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7197 c92efa57-630b-4861-b058-cf58834340f0
 2010-11-05 18:25:37 +00:00
nn245 c460bc9d83 Fix 'make depend' (N. Nemec) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7190 c92efa57-630b-4861-b058-cf58834340f0
 2010-11-03 12:39:51 +00:00
giannozz 9ac1c4ecaf Remove dependency of XSpectra upon PP. Cleanup of calculations of dependencies 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7162 c92efa57-630b-4861-b058-cf58834340f0
 2010-10-22 16:36:36 +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
degironc edabe8c004 correct determination of dependencies for ACFDT 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7078 c92efa57-630b-4861-b058-cf58834340f0
 2010-09-09 19:23:57 +00:00
marsamos d6f5e4c3e2 small update to NEB 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7040 c92efa57-630b-4861-b058-cf58834340f0
 2010-08-30 12:16:05 +00:00
degironc 954d39aae8 small update to ACFDT 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7016 c92efa57-630b-4861-b058-cf58834340f0
 2010-08-25 09:20:45 +00:00
degironc 4d3e329b8f add ACFDT directory in the list checked for dependencies 
look for dependencies only if a directory exists


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7011 c92efa57-630b-4861-b058-cf58834340f0
 2010-08-23 13:12:29 +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 62242a4015 How boring to rename a file in cvs ... 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6803 c92efa57-630b-4861-b058-cf58834340f0
 2010-05-28 20:00:29 +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 9e313720bc Misc small corrections/updates/additions 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6779 c92efa57-630b-4861-b058-cf58834340f0
 2010-05-20 13:20:32 +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
giannozz ac52ad8adc Make for BlueGene updated to new installation mechanism. Still requires 
some hand work for lapack, may or may not run (but at least it links).
Comments on location of internal lapack library in make.sys.in corrected


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6776 c92efa57-630b-4861-b058-cf58834340f0
 2010-05-19 10:52:22 +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
giannozz 780f09d0f8 Cray XT confusion: both "crayxt" and "crayxt4" are used (the user guide 
documents the latter). They should be equivalent.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6759 c92efa57-630b-4861-b058-cf58834340f0
 2010-05-12 08:07:42 +00:00