Recipe for using DBCSR/develop in CP2K

[hfp]

Recipe for using DBCSR/develop in CP2K

[pseewald]

I'm just about to create a pull request for CP2K that replaces CP2K-internal DBCSR with standalone DBCSR based on Alfio's fork. Then we have a CP2K branch that works with standalone DBCSR and the pull request can be updated following our ongoing discussions (git-submodules etc).

[alazzaro]

@dev-zero is working on that.
This is the receipt (not sure if it still works), which are based on my CP2K-svn repo:

https://github.com/alazzaro/cp2k/tree/master/cp2k

-) remove the directories src/dbcsr and src/dbcsr_tensor
-) remove the directories tools/build_libsmm and tools/dbcsr_test
-) Update of the corresponding PACKAGEs file: src/arnoldi/PACKAGE, src/dbcsrx/PACKAGE, src/emd/PACKAGE, src/motion/PACKAGE, src/PACKAGE, src/start/PACKAGE
-) Update of src/f77_interface.F to have DBCSR timers add loggers hooks in CP2K
-) Update of the Makefile
-) Include the exts directory (makefile, dbcsr as submodule/copy)

The CP2K calls the DBCSR make (see exts/Makefile.inc). As a configuration for the DBCSR compilation it uses the same CP2K arch file (they are compatible). The obj and libraries will be copied under the corresponding CP2K directories. Note that any change in DBCSR library will force a full compilation of CP2K. I don't think this is a problem because no so many people are developing DBCSR.

[hfp]

Thank you, Alfio for sharing the steps!

[hfp]

cp2k/cp2k#52