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giannozz 9dadb615e9 Workaround for Intel 17 + Intel MPI: do not broadcast "attr" unless input
is read from xml file (which never happens and will soon disappear). The
broadcast hangs for messages of size iotk_attrlenx (65536)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13897 c92efa57-630b-4861-b058-cf58834340f0
2017-10-05 09:07:12 +00:00
COUPLE Final cleanup of check_stop machinery - only real change in the end: 2017-08-25 09:51:34 +00:00
CPV - start_clock was in the wrong place 2017-10-05 05:33:50 +00:00
Doc After all the different number of BFGS iteration in relax2.in test WAS a bug: 2017-10-03 20:59:12 +00:00
EPW Getpid intrinsic fonction with PGI 2017-09-29 13:09:04 +00:00
FFTXlib Another annoying message #define-d out 2017-09-22 19:38:34 +00:00
GUI explicitly stating fro which QE progs the 'M-x prog-insert-template' command is available 2017-09-28 10:44:59 +00:00
GWW dependencies updated 2017-08-28 10:20:06 +00:00
KS_Solvers order of input arguments in KS_Solver routines changed 2017-08-29 08:09:06 +00:00
LAXlib in parallel diagonalization eigenvalues are broadcast to the whole 2017-08-19 13:27:51 +00:00
LR_Modules Removal of too long lines (Pietro B.) and of tabulators 2017-09-14 15:13:08 +00:00
Modules Workaround for Intel 17 + Intel MPI: do not broadcast "attr" unless input 2017-10-05 09:07:12 +00:00
NEB Reference to QE paper moved to a single file 2017-09-28 12:14:17 +00:00
PHonon Reference to QE paper moved to a single file 2017-09-28 12:14:17 +00:00
PP Reference to QE paper moved to a single file 2017-09-28 12:14:17 +00:00
PW Reference to QE paper moved to a single file 2017-09-28 12:14:17 +00:00
PWCOND Final cleanup of check_stop machinery - only real change in the end: 2017-08-25 09:51:34 +00:00
PlotPhon Small bug (courtesy of Huiqun Zhou) 2010-10-18 13:25:32 +00:00
QHA QHA broken by format change 2014-04-09 11:14:35 +00:00
TDDFPT turbo_eels.x runs now with task groups but gives wrong results. 2017-08-31 10:33:55 +00:00
UtilXlib Compilation for serial execution wasn't working any longer 2017-09-14 17:27:42 +00:00
XSpectra Removal of too long lines (Pietro B.) and of tabulators 2017-09-14 15:13:08 +00:00
archive hopefully fixed problem of the pgi compilers with the fox library 2017-08-04 12:05:09 +00:00
atomic Duplicate routines cdiaghg and rdiaghg moved from KS_Solvers/XX to LAXlib. 2017-08-08 21:44:44 +00:00
clib no need for a portable stdint... normal stdint.h should work 2017-09-05 01:23:37 +00:00
dev-tools Workaround for Intel 17 + Intel MPI: do not broadcast "attr" unless input 2017-10-05 09:07:12 +00:00
include no need for a portable stdint... normal stdint.h should work 2017-09-05 01:23:37 +00:00
install Machinery for updated version.f90 simplified; references to obsolete D3 code 2017-09-26 11:24:45 +00:00
pseudo Added needed PP - it would be preferrable to use either an already available 2016-04-21 18:41:14 +00:00
test-suite Slight change to vdw4.in test (remove randomization of initial wavefunctions) 2017-10-05 07:40:42 +00:00
upftools UtilXlib directory created to contain a library (libutil.a) for 2017-07-26 11:15:20 +00:00
.gitignore Upon suggestion of Nicola Mounet et al. 2017-02-12 18:46:41 +00:00
.travis.yml Travis CI runs over a Ubuntu distro which does not support MPI-3. 2017-02-12 23:02:49 +00:00
License O-sesame 2003-01-19 21:58:50 +00:00
Makefile adding the forgotten install/configure file together with few other things 2017-07-30 20:54:07 +00:00
README Obsolete quote of Democritos as promoter of Quantum ESPRESSO 2016-06-17 12:54:16 +00:00
TODO make.sys => make.inc. All other codes using make.sys should modify their build 2016-06-25 07:26:50 +00:00
configure The "configure" script is supposed to do a "make clean" except with -s option 2017-07-31 16:49:52 +00:00
environment_variables KS_Solvers directory has been created with three subdirectories: 2017-07-29 12:19:19 +00:00

README

This is the distribution of the Quantum ESPRESSO suite of codes (ESPRESSO: 
opEn-Source Package for Research in Electronic Structure, Simulation, and
Optimization).

Quick installation instructions for the impatient:
   ./configure [options]
   make all
("make" alone prints a list of acceptable targets). Binaries go in bin/.
For more information, see the general documentation in directory Doc/, 
package-specific documentation in */Doc/, and the web site
http://www.quantum-espresso.org/

All the material included in this distribution is free software;
you can redistribute it and/or modify it under the terms of the GNU
General Public License as published by the Free Software Foundation;
either version 2 of the License, or (at your option) any later version.

These programs are distributed in the hope that they will be useful, but
WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY
or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License
for more details.

You should have received a copy of the GNU General Public License along
with this program; if not, write to the Free Software Foundation, Inc.,
675 Mass Ave, Cambridge, MA 02139, USA.