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quantum-espresso/COUPLE
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Paolo Giannozzi a929525d7b No valid reason to re-defined IFLAGS inside Makefiles 2018-07-04 16:42:12 +02:00
..
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 No valid reason to re-defined IFLAGS inside Makefiles 2018-07-04 16:42:12 +02:00
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>