quantum-espresso

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Pietro Delugas 71a2981d93 galileo runner commented out from gitlab-ci.yml		2018-02-05 17:13:19 +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	It looks like CP with LDA+U gets confused when there are atomic wavefunctions	2018-01-20 10:12:07 +01:00
Doc	Documentation updates	2018-01-29 11:33:25 +01:00
EPW	Removal of ld1 dependence for EPW.	2018-01-11 09:45:14 +00:00
FFTXlib	fft_set_nl and fft_set_nlm unified in a single routine. mill is optional output.	2018-01-24 07:31:29 +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	make.depend updated	2018-01-19 21:05:07 +01:00
Modules	Documentation updates	2018-01-29 11:33:25 +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	Cleanup: make.depend, example 12	2018-01-25 09:54:01 +01:00
PP	make.depend updated	2018-01-19 21:05:07 +01:00
PW	Documentation updates	2018-01-29 11:33:25 +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	Squashed commit of the following:	2018-01-25 19:06:59 +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	routines in upftools needed a fix after I broke them with the last merge	2018-01-28 19:06:47 +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	routines in upftools needed a fix after I broke them with the last merge	2018-01-28 19:06:47 +01:00
.gitignore	added more disposable files to gitignore	2018-01-26 09:31:49 +01:00
.gitlab-ci.yml	galileo runner commented out from gitlab-ci.yml	2018-02-05 17:13:19 +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	Add contribution guide	2018-02-05 10:36:36 +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

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

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.