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Paolo Giannozzi 6e01664329 Added simple test for pw2bgw.x, courtesy Georgy Samsonidze 2018-01-17 18:41:30 +01:00
COUPLE Once again, a problem with modules in Makefiles. In order to simplify things, 2018-01-08 22:28:48 +01:00
CPV Test on dual > 4 made more robust towards roundoff errors (dual might turn 2018-01-17 17:31:04 +01:00
Doc pw2gbw.x should work again, courtesy Georgy Samsonidze 2018-01-16 18:28:21 +01:00
EPW Removal of ld1 dependence for EPW. 2018-01-11 09:45:14 +00:00
FFTXlib - printout of fft data distribution info moved to helper subroutines 2018-01-14 15:19:14 +01:00
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 Merge branch 'master' of https://gitlab.com/QEF/q-e 2018-01-10 14:58:38 +01:00
KS_Solvers Replicated routine "set_bgrp_index" replaced by "divide" 2017-12-23 22:00:32 +01:00
LAXlib - interface with LAMMPS was broken in 6.2 2017-11-25 13:41:57 +00:00
LR_Modules Routine "gradrho" moved to gradutils, with new name "fft_gradient_g2r", 2018-01-16 22:13:52 +01:00
Modules Routine "gradrho" moved to gradutils, with new name "fft_gradient_g2r", 2018-01-16 22:13:52 +01:00
NEB Once again, a problem with modules in Makefiles. In order to simplify things, 2018-01-08 22:28:48 +01:00
PHonon Routine "gradrho" moved to gradutils, with new name "fft_gradient_g2r", 2018-01-16 22:13:52 +01:00
PP Added simple test for pw2bgw.x, courtesy Georgy Samsonidze 2018-01-17 18:41:30 +01:00
PW Test on dual > 4 made more robust towards roundoff errors (dual might turn 2018-01-17 17:31:04 +01:00
PWCOND Once again, a problem with modules in Makefiles. In order to simplify things, 2018-01-08 22:28:48 +01:00
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 Merge branch 'master' of https://gitlab.com/QEF/q-e 2018-01-10 14:58:38 +01:00
UtilXlib Cleanup: release-notes and make.depend updated, a few commented lines and 2017-12-26 19:42:09 +01:00
XSpectra Once again, a problem with modules in Makefiles. In order to simplify things, 2018-01-08 22:28:48 +01:00
archive Patch by Jason Wood allowing FoX config.guess to recognize ARM 2017-10-25 16:17:36 +00:00
atomic Once again, a problem with modules in Makefiles. In order to simplify things, 2018-01-08 22:28:48 +01:00
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 Added new version of pw2gw with documentation (Olivia Pulci, Davide Grassano, 2017-12-11 10:41:41 +00:00
dft-d3 Once again, a problem with modules in Makefiles. In order to simplify things, 2018-01-08 22:28:48 +01:00
include __OPENMP => _OPENMP (set by all OpenMP-aware compilers) 2017-10-25 07:32:10 +00:00
install Once again, a problem with modules in Makefiles. In order to simplify things, 2018-01-08 22:28:48 +01:00
pseudo Rremoved pseudopotentials from SVN 2017-10-25 14:51:27 +00:00
test-suite Raised the lambda tolerence for EPW-pl 2017-12-16 13:00:33 +00:00
upftools Once again, a problem with modules in Makefiles. In order to simplify things, 2018-01-08 22:28:48 +01:00
.gitignore Added FoX and Modules/version.f90 2017-12-13 20:23:36 +01:00
.gitlab-ci.yml ci tests only on compilation 2017-12-20 19:50:01 +01:00
.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 Removal of ld1 dependence for EPW. 2018-01-11 09:45:14 +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.