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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7114 c92efa57-630b-4861-b058-cf58834340f0
2010-10-06 10:42:55 +00:00
CPV - bug fix, an unallocated array was causing a seg.fault in parallel (MPI) 2010-10-06 06:38:23 +00:00
D3 D3 wasn't honoring the "-inp" directive. Moreover the error management 2010-09-25 13:53:13 +00:00
Doc image type changed from gif to png in latex2html commands. 2010-10-06 10:42:55 +00:00
EE Harmonization of FFT grid variables with CP: 2010-09-18 16:48:39 +00:00
GIPAW Harmonization of FFT grid variables with CP: 2010-09-18 16:48:39 +00:00
GUI grrr #!@! 2010-05-12 10:14:24 +00:00
GWW Harmonization of FFT grid variables with CP: 2010-09-18 16:48:39 +00:00
Gamma Harmonization of FFT grid variables with CP: 2010-09-18 16:48:39 +00:00
Modules added xml input + neb specific namelist (always inside input_parameters 2010-09-29 14:16:57 +00:00
NEB I forgot in yesterday commit to add set_defaults in NEB. The name is 2010-09-30 07:44:00 +00:00
PH Further cleanup of the elphon routine. 2010-09-27 14:03:06 +00:00
PP Harmonization of FFT grid variables with CP: 2010-09-18 16:48:39 +00:00
PW xml input improvements + initialization of lscf, lmd eliminated from 2010-09-29 14:18:51 +00:00
PWCOND Harmonization of FFT grid variables with CP: 2010-09-18 16:48:39 +00:00
PlotPhon Added a small script to clean the PlotPhon examples. 2010-05-07 09:29:18 +00:00
QHA Added QHA package - Courtesy of Eyvaz Isaev 2010-04-29 14:29:09 +00:00
TDDFPT Harmonization of FFT grid variables with CP: 2010-09-18 16:48:39 +00:00
VdW Harmonization of FFT grid variables with CP: 2010-09-18 16:48:39 +00:00
XSpectra removal of unused variables 2010-09-02 10:21:40 +00:00
atomic Dependencies update. 2010-08-03 16:24:31 +00:00
atomic_doc Iron PAW dataset that, for some misterious reason, was not working anymore tenatively fixed. 2010-08-02 09:30:07 +00:00
clib clean-up of the md5_from_file routine 2010-08-19 15:30:58 +00:00
cptests Reference data updated, wall time properly printed 2010-08-30 11:50:20 +00:00
dev-tools dev-tools/src-normal: simple python script to normalize Fortran 90 source code (N. Nemec) 2010-05-14 14:56:29 +00:00
doc-def Added check on constraints. If I understand correctly, constraints with 2010-09-25 14:07:21 +00:00
examples added run_xml_example for QE examples 2010-09-29 14:23:26 +00:00
extlibs added new version of iotk 2010-09-29 14:15:02 +00:00
flib Harmonization of FFT grid variables with CP: 2010-09-18 16:48:39 +00:00
include Cleanup of configure: removed several obsolete cases. Documentation 2010-03-17 17:07:05 +00:00
install Cnfigure OpenMP again - there was still a misspelled variable 2010-09-25 07:36:27 +00:00
plugins distribution file re-added as binary. AF 2010-04-16 20:24:41 +00:00
pseudo Added the pseudopotentials for example36. 2010-05-23 11:58:59 +00:00
pwtools Added the routine to write the xml file. 2010-09-07 08:04:27 +00:00
tests Automatic test for NEB is no longer working - disabled waiting for bettere ideas 2010-09-01 01:15:35 +00:00
upftools Modified in such a way that it doesn't stop if there are additional lines 2010-08-17 20:49:15 +00:00
License O-sesame 2003-01-19 21:58:50 +00:00
Makefile add neb to "make pwall" 2010-09-09 19:26:01 +00:00
README More instances of nonstandard forms for "Quantum ESPRESSO" 2010-01-18 13:46:16 +00:00
TODO Updated list of things to be done 2010-09-27 07:33:45 +00:00
cl2html.pl "make log" produces a ChangeLog file: bug fixed, html format added 2005-06-20 12:33:53 +00:00
configure configure wrapper doesn't choke any longer on variables containing spaces. 2010-06-18 17:24:05 +00:00
cvs2cl.pl "make log" produces a ChangeLog file: bug fixed, html format added 2005-06-20 12:33:53 +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), promoted by the DEMOCRITOS National Simulation Center 
of the Italian INFM (http://www.democritos.it). 

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 documentation contained in directory Doc/,
consult the web site http://www.quantum-espresso.org/ and in particular
the Wiki page http://www.quantum-espresso.org/wiki/index.php/Main_Page .

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.