quantum-espresso

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giannozz 27bf099c5f Merge branch 'develop' into 'develop' Misc stuff See merge request QEF/q-e!113		2018-07-09 11:50:35 +00:00
.ci	Restored original CI.	2018-03-22 15:08:40 +01:00
COUPLE	No valid reason to re-defined IFLAGS inside Makefiles	2018-07-04 16:42:12 +02:00
CPV	No valid reason to re-defined IFLAGS inside Makefiles	2018-07-04 16:42:12 +02:00
Doc	update release notes	2018-07-04 11:06:03 +02:00
EPW	Merge branch 'develop' into 'develop'	2018-07-09 11:50:35 +00:00
FFTXlib	Correct data layout comment in fft_parallel.	2018-06-09 12:04:27 -05:00
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	Input documentation added, unused file removed	2018-07-05 20:59:06 +02:00
KS_Solvers	Need to clean up the garbage npw to npwx.	2018-06-14 19:58:00 -05:00
LAXlib	Aligned changes to touch-dummy removal.	2018-05-22 12:05:46 +02:00
LR_Modules	No valid reason to re-defined IFLAGS inside Makefiles	2018-07-04 16:42:12 +02:00
Modules	fixed bug in writing the PP_INFO text of UPF v2	2018-07-08 20:03:04 +02:00
NEB	No valid reason to re-defined IFLAGS inside Makefiles	2018-07-04 16:42:12 +02:00
PHonon	No valid reason to re-defined IFLAGS inside Makefiles	2018-07-04 16:42:12 +02:00
PP	Input documentation added, unused file removed	2018-07-05 20:59:06 +02:00
PW	What 'dft-d' means made more explicit in documentation	2018-07-06 17:21:08 +02:00
PWCOND	No valid reason to re-defined IFLAGS inside Makefiles	2018-07-04 16:42:12 +02:00
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	Deleted draft of CPC paper	2018-07-06 09:26:57 +02:00
UtilXlib	Updated using makedep.sh	2018-06-30 10:18:43 +02:00
XSpectra	No valid reason to re-defined IFLAGS inside Makefiles	2018-07-04 16:42:12 +02:00
archive	fox lib modified to avoid a recent gfortran bug	2018-04-26 18:00:44 +02:00
atomic	No valid reason to re-defined IFLAGS inside Makefiles	2018-07-04 16:42:12 +02:00
clib	Release notes updated; fixed localhost for i-Pi on MacOS (Venkat Kapil)	2018-06-04 17:54:42 +02:00
dev-tools	Merge branch 'bonfus/q-e-configcuda' into develop	2018-06-29 13:54:58 +02:00
dft-d3	Printout of DFT-D3 information should be done on stdout, not on all procs!	2018-06-20 19:08:35 +02:00
include	Various updates to documentation	2018-04-25 22:48:12 +02:00
install	fix make clean for SternheimerGW	2018-07-03 10:00:21 +01:00
pseudo	Rremoved pseudopotentials from SVN	2017-10-25 14:51:27 +00:00
test-suite	Add the possibility of linear mixing for IBTE.	2018-07-08 16:06:15 +01:00
upftools	Cleanup of read_rhog: it doesn't read Miller indices except when needed	2018-06-13 13:45:55 +02:00
.gitignore	Added compiled documentation files in .pdf. txt, *html format.	2018-06-22 17:41:44 +02:00
.gitlab-ci.yml	Reverted last two commits. Now install/configure is again in the repository.	2018-04-16 12:07:43 +02:00
.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	Documentation updated to reflect new mailing list name	2018-02-28 14:40:26 +01:00
License	O-sesame	2003-01-19 21:58:50 +00:00
Makefile	Merge branch 'bonfus/q-e-configcuda' into develop	2018-06-29 13:54:58 +02:00
README.md	Update Readme	2018-01-28 11:11:52 +00:00
configure	Version in configure update; documentation updated to reflect the absence	2018-06-29 15:22:35 +02:00
environment_variables	Various updates to documentation	2018-04-25 22:48:12 +02:00
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.