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2011-03-10 17:13:32 +00:00
CPV In the past commit I have commited wrogly the patches files. 2011-03-10 17:05:48 +00:00
D3 Some problem with d3 with pools. 2011-03-01 15:03:27 +00:00
Doc tetrahedra + noncolinear spin fixed, courtesy of Yurii Timrov 2011-03-07 10:54:10 +00:00
GIPAW make.depend updated; fixed mpi initialization in (seldom-used) xctest.f90 2011-01-23 16:14:41 +00:00
GUI grrr #!@! 2010-05-12 10:14:24 +00:00
GWW nrapp removed also from gww. 2011-03-01 08:42:04 +00:00
Gamma make.depend updated; fixed mpi initialization in (seldom-used) xctest.f90 2011-01-23 16:14:41 +00:00
Modules added change_directory in xml_io_base 2011-03-10 17:03:26 +00:00
NEB make.depend updated 2011-03-07 10:22:30 +00:00
PH more ACFDT changes not affecting other features. 2011-03-10 14:16:56 +00:00
PP Minor cleanup in xml data file, minor pw-cp merge (calculation of number 2011-02-17 21:27:28 +00:00
PW Cleanup 2011-03-08 16:13:09 +00:00
PWCOND Variable ecutwfc moved from "gvect" to "wvfct" 2010-12-22 21:44:25 +00:00
PlotPhon Small bug (courtesy of Huiqun Zhou) 2010-10-18 13:25:32 +00:00
QHA Added QHA package - Courtesy of Eyvaz Isaev 2010-04-29 14:29:09 +00:00
TDDFPT 1)Partial restart (i.e. read d0psi, but don't restart lanczos) now possible, useful for charge response 2011-03-09 14:31:22 +00:00
VdW make.depend updated; fixed mpi initialization in (seldom-used) xctest.f90 2011-01-23 16:14:41 +00:00
XSpectra make.depend updated; fixed mpi initialization in (seldom-used) xctest.f90 2011-01-23 16:14:41 +00:00
archive PLUMED synchro with cvs CP 2011-03-10 17:13:32 +00:00
atomic Minor changes: relativistic PPs can also be written as semilocal (not sure 2011-02-22 21:49:12 +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 add chdir to c_mkdir.c 2011-03-10 16:40:29 +00:00
cptests Added curl as wget replacement on Mac OSX and other machines 2011-02-25 17:43:51 +00:00
dev-tools Minor changes to packaging script. Tag "QE-4-3a" added. 2011-02-19 09:16:50 +00:00
doc-def Small update of the documentation. 2011-02-28 14:07:59 +00:00
examples Small update. 2011-03-01 15:02:03 +00:00
extlibs removed old iotk version 2010-12-17 11:10:00 +00:00
flib Minor cleanup. 2010-12-29 16:13:41 +00:00
include Cleanup of configure: removed several obsolete cases. Documentation 2010-03-17 17:07:05 +00:00
install Choose gfortran over g95 by default: gfortran is better maintained, produces 2011-01-17 12:59:52 +00:00
pseudo More removal of PP files from CVS. Only PPs left: PAWset, full-relativistic, 2011-01-22 20:16:09 +00:00
pwtools Startup routines mp_start and mp_env merged into one 2011-01-17 21:05:54 +00:00
tests Added curl as wget replacement on Mac OSX and other machines 2011-02-25 17:43:51 +00:00
upftools program interpolate.x reads a pseudopotential in the UPF format and 2010-11-13 23:36:46 +00:00
License O-sesame 2003-01-19 21:58:50 +00:00
Makefile Minor changes to packaging script. Tag "QE-4-3a" added. 2011-02-19 09:16:50 +00:00
README More instances of nonstandard forms for "Quantum ESPRESSO" 2010-01-18 13:46:16 +00:00
TODO Minor update of the TODO list 2011-02-13 14:39:47 +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.