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Pietro Bonfa 971d9de467 Real random numbers used now, paranoid data reset before tests 2018-03-06 11:42:00 +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 More gradint cleanup: fillgrad used by CP replaced by "standard" routine 2018-02-05 17:51:24 +01:00
Doc LDA+U for spin-orbit (kind=1) was crashing when run for a single k-point (per 2018-02-06 19:07:22 +01:00
EPW Cleaning + debug to plasmon spectral function. 2018-02-13 14:43:31 +00:00
FFTXlib AGAIN on the develop branch ... 2018-02-08 14:23:10 +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 ELPA cleanup, following a suggestion by Ye Luo, Argonne: define 2018-02-05 17:16:07 +01:00
LR_Modules make.depend updated 2018-01-19 21:05:07 +01:00
Modules Merge branch 'nodesplit' into 'develop' 2018-02-13 10:11:28 +00:00
NEB Once again, a problem with modules in Makefiles. In order to simplify things, 2018-01-08 22:28:48 +01:00
PHonon Cleanup: make.depend, example 12 2018-01-25 09:54:01 +01:00
PP Added example for pw2gw, courtesy Olivia PUlci and Davide Grassano 2018-02-08 22:30:56 +01:00
PW Routine computing band indices for the "egrp" communicator (parallelization 2018-02-12 09:39:24 +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 Real random numbers used now, paranoid data reset before tests 2018-03-06 11:42:00 +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 Upf IO 2018-02-07 13:09:37 +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 Added example for pw2gw, courtesy Olivia PUlci and Davide Grassano 2018-02-08 22:30:56 +01:00
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 ELPA cleanup, following a suggestion by Ye Luo, Argonne: define 2018-02-05 17:16:07 +01:00
pseudo Rremoved pseudopotentials from SVN 2017-10-25 14:51:27 +00:00
test-suite Threshold too low in recently added => unstable results 2018-02-01 22:40:16 +01:00
upftools Upf IO 2018-02-07 13:09:37 +00:00
.gitignore added more disposable files to gitignore 2018-01-26 09:31:49 +01:00
.gitlab-ci.yml Renamed autotest script 2018-02-22 15:08:32 +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
CONTRIBUTING.md Upf IO 2018-02-07 13:09:37 +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.md Update Readme 2018-01-28 11:11:52 +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
logo.jpg Update Readme 2018-01-28 11:11:52 +00:00

README.md

q-e-logo

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

License: GPL v2

USAGE

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/

LICENSE

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.