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
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
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
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
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
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
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
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
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
spigafi
de9f9836d0
Moving from monolithic to modular configure (enhancements commit in a second stage).
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11942 c92efa57-630b-4861-b058-cf58834340f0
2016-01-05 23:16:22 +00:00
spigafi
aa80e97a06
Added basic support for NAG (NAG Fortran >6.0).
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11807 c92efa57-630b-4861-b058-cf58834340f0
2015-10-25 19:24:20 +00:00
spigafi
27884f769b
Ready for release v5.2.1
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11757 c92efa57-630b-4861-b058-cf58834340f0
2015-09-23 20:09:52 +00:00
spigafi
7965073c68
Recornizes and accepts new version of OSX
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11706 c92efa57-630b-4861-b058-cf58834340f0
2015-08-25 21:02:09 +00:00
spigafi
c0f3477921
Updated version number.
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11601 c92efa57-630b-4861-b058-cf58834340f0
2015-06-20 15:17:03 +00:00
giannozz
8e410c2fd2
Minor cleanup of script finding dependencies, version number updated
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11419 c92efa57-630b-4861-b058-cf58834340f0
2015-03-03 15:08:06 +00:00
spigafi
05616dd69c
Updated configure, deprecated flags for latest Intel compiler 15.x (and btw, the default is OFF)
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11263 c92efa57-630b-4861-b058-cf58834340f0
2014-11-12 15:28:33 +00:00
spigafi
8140b42424
Enabling --prefix
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11241 c92efa57-630b-4861-b058-cf58834340f0
2014-10-30 16:14:03 +00:00
spigafi
d6e94a2f9f
If PGI is used, check first Intel MKL then ACML. Works single and multi-threading. Tested using PGI 14.7 and Intel MKL 11.1, not yet ready to handle the CRAY case.
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11145 c92efa57-630b-4861-b058-cf58834340f0
2014-08-23 18:49:48 +00:00
giannozz
8d0a8bd8b0
Updated configure for PathScale compiler, courtesy of Åke Sandgren
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11140 c92efa57-630b-4861-b058-cf58834340f0
2014-08-19 15:06:58 +00:00
spigafi
392c0bd069
Fix: recornize GFORTRAN and multi-threaded Intel MKL.
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11137 c92efa57-630b-4861-b058-cf58834340f0
2014-08-10 19:30:47 +00:00
spigafi
592d517b8e
Fix path for external single-threaded ELPA.
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11046 c92efa57-630b-4861-b058-cf58834340f0
2014-06-15 19:37:33 +00:00
spigafi
89ce939d5d
Now possible to link statically latest ELPA (ELPA 2013.11-v8) compiled for a specific architecture. Both single- and multi-threaded version supported.
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11042 c92efa57-630b-4861-b058-cf58834340f0
2014-06-13 16:21:44 +00:00
dceresoli
6c72bec932
Support for ARM. Could someone should run autoconf to regenerate configure?
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10690 c92efa57-630b-4861-b058-cf58834340f0
2014-01-23 10:37:34 +00:00
giannozz
2da8150697
More configure and mingw install tweakings by Axel
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10596 c92efa57-630b-4861-b058-cf58834340f0
2013-11-11 08:59:02 +00:00
giannozz
7c01062ba0
Final (?) set of changes to the build system, especially for Windows (Axel)
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10590 c92efa57-630b-4861-b058-cf58834340f0
2013-11-07 21:06:06 +00:00
giannozz
54aa35ab00
More changes to the build system for MinGW by Axel, more Makefile cleanup
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10586 c92efa57-630b-4861-b058-cf58834340f0
2013-11-06 20:45:58 +00:00
giannozz
c8078f737a
More minor patches from Axel for Windows
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10580 c92efa57-630b-4861-b058-cf58834340f0
2013-11-05 17:09:39 +00:00
giannozz
dab27f2c0d
More cleanup of mpi modules, plus support for cross-compilation on windows
...
using the mingw compiler (Axel)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10573 c92efa57-630b-4861-b058-cf58834340f0
2013-11-04 09:58:24 +00:00
dceresoli
f4ff8c044d
Added support for Scalapack compiled from netlib (which includes blacs
...
in the library file), and OpenBLAS.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10546 c92efa57-630b-4861-b058-cf58834340f0
2013-10-22 14:27:50 +00:00
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
giannozz
f027fe4596
I guess the "walkaround" is supposed to be a "workaround"
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9951 c92efa57-630b-4861-b058-cf58834340f0
2013-02-07 14:26:46 +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
giannozz
363e876cff
Obsolete statement removed
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9659 c92efa57-630b-4861-b058-cf58834340f0
2012-11-22 16:23:44 +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
faffinito
d23f5fd30c
Implementation of the ELPA library for diagonalization of real matrices. To use ELPA it's necessary to link scalapack. Use with --with-scalapack --with-elpa
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9450 c92efa57-630b-4861-b058-cf58834340f0
2012-09-26 15:05:22 +00:00