quantum-espresso

History

Paolo Giannozzi 9af0317f8d Once again, a problem with modules in Makefiles. In order to simplify things, after the proliferarion of modules and libraries, I have collected into a single variable BASEMOD_FLAGS, defined in make.inc, the list of directories for modules, to be included by all codes. IMPORTANT NOTICE: re-run "configure", the new Makefiles work in conjunction with the new make.inc		2018-01-08 22:28:48 +01:00
..
examples	Tests for COUPLE/ were not compiling either	2017-12-08 17:38:20 +00:00
include	Removal of unused "npot" parallelization had broken the interface for calling	2016-06-08 05:43:00 +00:00
src	Once again, a problem with modules in Makefiles. In order to simplify things,	2018-01-08 22:28:48 +01:00
tests	Added code and examples by Axel for calling QE as a subroutine	2013-10-22 17:03:07 +00:00
Makefile	make.sys => make.inc. All other codes using make.sys should modify their build	2016-06-25 07:26:50 +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>