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Ye Luo 9a94d4d047 Setting the chunk size as a constant 2018-06-02 12:30:11 -05:00
COUPLE Once again, a problem with modules in Makefiles. In order to simplify things, 2018-01-08 22:28:48 +01:00
CPV Documentation for ibrav=-13 was obviously wrong 2018-05-28 22:52:49 +02:00
Doc Additional comma in write - some comilers may not like it 2018-05-12 18:46:29 +02:00
EPW Merge branch 'develop' into 'develop' 2018-05-16 04:57:52 +00:00
FFTXlib Add functions to do threaded memcpy and memset 2018-06-02 12:22:42 -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 With the latest change, clean_pw, used in many places, depend upon dft-d3/. 2018-05-10 08:27:14 +02:00
KS_Solvers Setting the chunk size as a constant 2018-06-02 12:30:11 -05:00
LAXlib ELPA cleanup, following a suggestion by Ye Luo, Argonne: define 2018-02-05 17:16:07 +01:00
LR_Modules Fixes for two potential out-of-bound errors - Mitsuaki Kawamura 2018-05-15 14:03:33 +02:00
Modules fft_qgradient and fft_qgraddot are used by TD-DFPT with Gamma tricks as well 2018-05-29 14:27:16 +02:00
NEB Some general-purpose routines for file and directory handling: 2018-03-14 21:23:26 +01:00
PHonon make.depend updated 2018-05-28 18:31:21 +02:00
PP Some more fixes for I/O in Windows 2018-05-27 19:34:55 +02:00
PW Setting the chunk size as a constant 2018-06-02 12:30:11 -05:00
PWCOND With the latest change, clean_pw, used in many places, depend upon dft-d3/. 2018-05-10 08:27:14 +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 Simplified Makefiles: removed uneeded "touch-dummy" targets. 2018-05-15 21:50:31 +02:00
UtilXlib Add functions to do threaded memcpy and memset 2018-06-02 12:22:42 -05:00
XSpectra With the latest change, clean_pw, used in many places, depend upon dft-d3/. 2018-05-10 08:27:14 +02:00
archive fox lib modified to avoid a recent gfortran bug 2018-04-26 18:00:44 +02:00
atomic ios variable was checked before initialization 2018-04-30 11:27:26 +02:00
clib xdm test merged with other vdw-related tests 2018-05-09 18:31:07 +02:00
dev-tools Perl scripts calltree.pl and calltre.pl decyphered (sort of), README updated 2018-03-05 09:48:21 +01:00
dft-d3 DFT-D3 wasn't working with NEB due to missing deallocation. Cleanup: api.f90 2018-05-09 12:40:22 +02:00
include Various updates to documentation 2018-04-25 22:48:12 +02:00
install Misc changes in install utilities for compilation on Windows: 2018-05-27 17:26:59 +02:00
pseudo Rremoved pseudopotentials from SVN 2017-10-25 14:51:27 +00:00
test-suite Oops ... mispell 2018-05-10 19:10:27 +02:00
upftools Update virtual 2018-05-30 11:25:35 +00:00
.gitignore Example for using wannier90 with open_grid.x, bypassing the nscf calculation 2018-04-04 20:06:30 +00:00
.gitlab-ci.yml Add compilation of ph code to the gitlab-CI. 2018-02-13 18:02:06 +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
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 Removal of residual references to xytouch-dummy 2018-05-18 13:10:50 +02:00
README.md Update Readme 2018-01-28 11:11:52 +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 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

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.