e49ce4528a
Module mpi used in elpa was confusing the script that finds dependencies
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9458 c92efa57-630b-4861-b058-cf58834340f0
2012-09-29 11:05:45 +00:00
ed7bf1dbfb
Correction to a previous commit (now it integrates ELPA updated with revision 9449
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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
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
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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
b67c2bdb32
Added support for new sun compiler (8.6 - 2011/11/16).
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9448 c92efa57-630b-4861-b058-cf58834340f0
2012-09-25 11:29:14 +00:00
30be0a24c6
For CRAY and PGI the macro -D__IOTK_WORKAROUND1 is mandatory (and users usually forget it).
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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
a3135f9b27
Added the two available sets of instructions for specific HPC machines,
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as proposed by Emine. Please add more, along similar lines (i.e.
specify which machine and how to properly run "./configure")
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9425 c92efa57-630b-4861-b058-cf58834340f0
2012-09-13 09:56:22 +00:00
22fef0ea14
plugin_list now new url
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9387 c92efa57-630b-4861-b058-cf58834340f0
2012-08-28 13:00:27 +00:00
cfadaf3c60
Instances of "test ! -e" (true if file does not exist) replaced with "test ! -s" (true if file does not exist, or is empty). This should mitigate the recent problems with empty archives. Tested on SUSE and AIX.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9359 c92efa57-630b-4861-b058-cf58834340f0
2012-08-22 13:53:59 +00:00
75b9e1b28d
An error in previous commit.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9346 c92efa57-630b-4861-b058-cf58834340f0
2012-08-20 15:29:26 +00:00
3a98971c71
Further cleaning of the make clean command. Now also the pseudopotentials are
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cleaned.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9344 c92efa57-630b-4861-b058-cf58834340f0
2012-08-20 14:16:00 +00:00
72706502d9
- configure re-processed (with autotools 2.65) to
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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
f842daea11
other changes for BGQ
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9280 c92efa57-630b-4861-b058-cf58834340f0
2012-08-10 09:20:45 +00:00
f8181a8cf9
-further changes for BGQ configuration
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9279 c92efa57-630b-4861-b058-cf58834340f0
2012-08-10 08:31:52 +00:00
5034059668
New configure regenerated
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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
871af807b2
- detect BG/Q architecture and set the proper compiler flags
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NOTE: I've not generated a new configure script since
my autoconf tool is probably different from the one used to generate
the present configure script.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9276 c92efa57-630b-4861-b058-cf58834340f0
2012-08-09 16:39:16 +00:00
e00753f776
as for the other libraries adding the possibility to
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specify the scalapack lib from the environment variable SCALAPACK_LIBS.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9275 c92efa57-630b-4861-b058-cf58834340f0
2012-08-09 16:10:48 +00:00
95ffa5a9d7
change in plugin URL accordin to qe-forge indexes
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9225 c92efa57-630b-4861-b058-cf58834340f0
2012-07-26 07:49:39 +00:00
3b023a87cc
plugin version changed to 5.0.1
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9223 c92efa57-630b-4861-b058-cf58834340f0
2012-07-26 07:09:26 +00:00
2c2323f356
Temporary diversion to GIPAW svn trunk.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9220 c92efa57-630b-4861-b058-cf58834340f0
2012-07-25 08:26:54 +00:00
43f7159cf1
IBM machines do not like "diff -q"
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9210 c92efa57-630b-4861-b058-cf58834340f0
2012-07-20 13:37:00 +00:00
05cd55867c
Missing -fopenmp in LDFLAGS if OpenMP is enabled.
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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
ae7f5d15c4
Recent make.sys sample for BG, may be useful
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9133 c92efa57-630b-4861-b058-cf58834340f0
2012-06-28 15:44:23 +00:00
7f855c7929
Substitution of svn revision info wasn't working as expected
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9119 c92efa57-630b-4861-b058-cf58834340f0
2012-06-20 12:23:57 +00:00
e9dba46168
oops ...
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9115 c92efa57-630b-4861-b058-cf58834340f0
2012-06-20 08:10:46 +00:00
4856f21fc0
Simplified version of capturing svn version info
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9114 c92efa57-630b-4861-b058-cf58834340f0
2012-06-20 08:07:11 +00:00
6663b3fd6b
If a package cannot be downloaded from the web, stop makefile for good and
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issue an explicit explanation on what to do
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9065 c92efa57-630b-4861-b058-cf58834340f0
2012-06-07 13:53:53 +00:00
8df82da85d
Added option --with-scalapack=intelmpi with obvious meaning
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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
de7b82c60c
makedeps.sh wasn't working as expected, make.depend updated
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9016 c92efa57-630b-4861-b058-cf58834340f0
2012-05-20 17:34:00 +00:00
e291016453
updated pwgui url
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8998 c92efa57-630b-4861-b058-cf58834340f0
2012-05-14 12:24:20 +00:00
91003b3844
gui changed to PWgui in plugin makefile and list.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8997 c92efa57-630b-4861-b058-cf58834340f0
2012-05-14 12:13:23 +00:00
afb631039c
small cleaning of plugin makefile and main makefile
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add path to GUI-5.0.tar.gz
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8991 c92efa57-630b-4861-b058-cf58834340f0
2012-05-14 07:26:54 +00:00
d720277d78
preparing makefiles for automatic download and untar of pwGUI
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8982 c92efa57-630b-4861-b058-cf58834340f0
2012-05-11 13:36:34 +00:00
bce8b2bd0e
change address for some packages. I forgot to clean archive
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8973 c92efa57-630b-4861-b058-cf58834340f0
2012-05-10 16:11:31 +00:00
b393eb5acc
small updates to makefiles
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8971 c92efa57-630b-4861-b058-cf58834340f0
2012-05-10 14:56:08 +00:00
12fd434ce2
added NEB TDDFPT and PHonon to plugins_makefile.
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Needed modif to main Makefile
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8946 c92efa57-630b-4861-b058-cf58834340f0
2012-05-04 11:01:44 +00:00
3b6d7052e7
yambo version and URL updated in plugin_list
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8944 c92efa57-630b-4861-b058-cf58834340f0
2012-05-03 14:37:08 +00:00
c9a8161195
Cleaned the makov-payne subroutine from most of the Environ related calculations, reverted makedeps.sh to the previous version.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8937 c92efa57-630b-4861-b058-cf58834340f0
2012-04-30 18:15:46 +00:00
c9e4a1da4f
Misc minor fixes: obsolete reference to libsolvent removed; module
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"solvent" removed from dependencies; make.depend updated; cleanup
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8925 c92efa57-630b-4861-b058-cf58834340f0
2012-04-25 12:46:47 +00:00
2117af9b83
Updated GIPAW link to 5.0.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8916 c92efa57-630b-4861-b058-cf58834340f0
2012-04-23 13:56:22 +00:00
48d637fa4c
Makefile and plugin_makefile modified for pwcond
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8904 c92efa57-630b-4861-b058-cf58834340f0
2012-04-17 14:21:43 +00:00
73019b9f5f
main Makefile and plugins_makefile changed for XSpectra
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8903 c92efa57-630b-4861-b058-cf58834340f0
2012-04-17 14:02:50 +00:00
39068b7b78
preparing makefiles for ld1 treated as plugin
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8902 c92efa57-630b-4861-b058-cf58834340f0
2012-04-17 13:14:44 +00:00
7637cb9353
preparing plugin makefile for sax. PLUMED now also download from qe-forge
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8900 c92efa57-630b-4861-b058-cf58834340f0
2012-04-17 12:56:35 +00:00
915003aae6
Improved PGI+OMP (added flags where needed). Detecting ACML_MP properly (at least where I tried the changes).
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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
509a845418
FFT from ACML removed (were not working any longer and have never been
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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
e070fdc000
Global change in name of the solvent-related module, going from Solvent to Environ. All the modifications are still
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contained within #ifdef __ENVIRON ... #endif statements, so no effects should be present for normal compilations.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8646 c92efa57-630b-4861-b058-cf58834340f0
2012-02-14 16:18:50 +00:00
47406c55ad
New help message wasn't really helpful
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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
3f75fe81c3
--enable-environment add to configure for SOLVENT things
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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
5aa165020c
Documentation pdates after removal of -DEXX
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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
02845d8461
Oops...much more had been removed in the previous commit than expected
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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