quantum-espresso

History

giannozz df30a665aa Explicit preprocessing produces _tmp.f90 files instead of .F90 files, to prevent trouble with OS-X. May or may not work (it won't unless configure is updated: please somebody with v.2.63 of autoconf do it), may turn out to be obsolete anyway. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12364 c92efa57-630b-4861-b058-cf58834340f0		2016-04-27 14:53:38 +00:00
..
examples	"pot" parallelization level, no longer used, is removed	2015-08-20 17:29:18 +00:00
include	Obsolete reference to deleted variable removed	2015-12-21 12:50:36 +00:00
src	Explicit preprocessing produces _tmp.f90 files instead of .F90 files, to	2016-04-27 14:53:38 +00:00
tests	Added code and examples by Axel for calling QE as a subroutine	2013-10-22 17:03:07 +00:00
Makefile	Final (?) set of changes to the build system, especially for Windows (Axel)	2013-11-07 21:06:06 +00:00
README	Added code and examples by Axel for calling QE as a subroutine	2013-10-22 17:03:07 +00:00

README

Library Interface to Quantum ESPRESSO

This package allows calling programs of the Quantum Espresso package as
subroutines. At the moment this feature is restricted to do something
similar to calling an executable with the corresponding flags through
the system() command. This is useful for building hybrid parallel programs
where multiple executables, or multiple copies of the same executable
are sharing a single MPI communicator and need to exchange information
during the run.

Additional APIs will be added as the need arises.

Authors:
Axel Kohlmeyer <akohlmey@gmail.com>