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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13998 c92efa57-630b-4861-b058-cf58834340f0
2017-11-16 06:40:56 +00:00
COUPLE Final cleanup of check_stop machinery - only real change in the end: 2017-08-25 09:51:34 +00:00
CPV Missing argument added 2017-10-31 07:15:52 +00:00
Doc q2r.f90 split sothat it can be directly called by "matdyn" (Sasha Fonari) 2017-11-15 14:15:45 +00:00
EPW Replace unit 100-102 since those are 2017-11-10 12:09:46 +00:00
FFTXlib Misc spelling errors 2017-10-25 20:08:57 +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 The last *.f files in the distribution converted to *.f90 2017-10-26 16:55:13 +00:00
KS_Solvers order of input arguments in KS_Solver routines changed 2017-08-29 08:09:06 +00:00
LAXlib Cleanup of unused routines. There are 1001 different routines distributing 2017-11-02 17:31:15 +00:00
LR_Modules Misc spelling errors 2017-10-25 20:08:57 +00:00
Modules smearing type label printed in xml output was not exactly what prescribed by the schema 2017-11-15 10:11:25 +00:00
NEB NEB Makefile with dft-d3 paths 2017-10-13 18:37:18 +00:00
PHonon Ooops ... forgot to add this file 2017-11-16 06:40:56 +00:00
PP Option "-in file" for fermi_proj.x and fermi_velocity.x was not working in 2017-11-10 15:05:24 +00:00
PW smearing type label printed in xml output was not exactly what prescribed by the schema 2017-11-15 10:11:25 +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 DOS with tetrahedra should work again with old XML file; make.depend updated 2017-11-13 15:49:20 +00:00
UtilXlib logic in commit 139000 was not wrong and mp_count_node was not compiled in non gfortran compilers, fixed 2017-10-12 14:59:48 +00:00
XSpectra Removal of too long lines (Pietro B.) and of tabulators 2017-09-14 15:13:08 +00:00
archive Patch by Jason Wood allowing FoX config.guess to recognize ARM 2017-10-25 16:17:36 +00:00
atomic Duplicate routines cdiaghg and rdiaghg moved from KS_Solvers/XX to LAXlib. 2017-08-08 21:44:44 +00:00
clib New code to compute total energy and phonons in 2D materials by enforcing 2D periodic boundary conditions. Inter-layer Coulomb interaction is truncated. Vacuum space need to be larger than the layer size. Also check phonon example17 and input documentation. 2017-10-25 10:40:59 +00:00
dev-tools Final update to release script 2017-10-23 17:26:35 +00:00
dft-d3 Dopcumentation update: acknowledgments for DFT-D3, new developments 2017-10-28 13:05:59 +00:00
include __OPENMP => _OPENMP (set by all OpenMP-aware compilers) 2017-10-25 07:32:10 +00:00
install Added make.inc for Fujitsu FX10: added option -x dir for cvray (prevents 2017-11-10 15:12:41 +00:00
pseudo Rremoved pseudopotentials from SVN 2017-10-25 14:51:27 +00:00
test-suite Correction to cope with new FFT scheme 2017-11-02 17:41:20 +00:00
upftools virtual.x was linking a duplicate obsolete "pseudo" module, leading 2017-10-13 16:21:40 +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 My previous fix needed a fix 2017-11-11 11:55:35 +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.