quantum-espresso

History

Ye Luo 10dda1a497 Move custom targets to individual components.		2021-12-22 10:23:40 -06:00
..
examples	clib/ is no more	2021-08-29 18:08:27 +00:00
include	Removal of unused "npot" parallelization had broken the interface for calling	2016-06-08 05:43:00 +00:00
src	Respect communicator when initializing laxlib.	2021-11-12 19:30:18 -06:00
tests	Unset executable flag [ci skip]	2019-11-20 15:51:54 +09:00
CMakeLists.txt	Move custom targets to individual components.	2021-12-22 10:23:40 -06:00
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>