scnc
/
quantum-espresso
mirror of https://gitlab.com/QEF/q-e.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity
12,129 Commits 5 Branches 40 Tags 1.8 GiB
Commit Graph

316 Commits

Author SHA1 Message Date
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 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 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
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
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 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 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 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
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
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
giannozz f42a0d62ea autoconfigure run 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10691 c92efa57-630b-4861-b058-cf58834340f0
 2014-01-23 10:43:29 +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 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
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