dbcsr

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[ci] use libxsmm when doing CI on Piz Daint

1

dev-zero

This is a placeholder for future code modifications to OO: - [ ] use member functions instead of separation between types and functions for proper data encapsulation - [ ]...

alazzaro

grid initialization in mp_env_obj. Unify dbcsr_mp_new and dbcsr_mp_grid_setup?

5

Currently `dbcsr_mp_new` creates `mp_env_obj` and does not initialize `prow_group` and `pcol_group` https://github.com/cp2k/dbcsr/blob/d97f28787a62e99c02aec38295bc8d88ea6a40e1/src/mpi/dbcsr_mp_methods.F#L80 This is done by the function `dbcsr_mp_grid_setup` https://github.com/cp2k/dbcsr/blob/d97f28787a62e99c02aec38295bc8d88ea6a40e1/src/mpi/dbcsr_mp_methods.F#L127 It is not clear, that one needs to call both...

dithillobothrium

Use a centralized DEBUG flag

1

Drop all ``` LOGICAL, PARAMETER :: debug_mod = .FALSE. LOGICAL, PARAMETER :: careful_mod = .FALSE. ``` .... ``` IF (debug_mod) THEN ... ENDIF IF (careful_mod) THEN ... ENDIF ```

alazzaro

See https://github.com/cp2k/cp2k/issues/212 Libsmm has to be exaplained (and possibly the code has to be improved). We have to explain when (instead of libxsmm, for instance) and how to use the...

alazzaro

[WIP] Documentation

4

1) Macros for compiling the library 2) External library dependencies

alazzaro

Fixed #776

7

* Citation: "Setting cudaLimitPrintfFifoSize must not be performed after launching any kernel that uses the printf() device system call - in such case cudaErrorInvalidValue will be returned." * Since DeviceSetLimit...

hfp

[pre-commit.ci] pre-commit autoupdate

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updates: - [github.com/astral-sh/ruff-pre-commit: v0.3.4 → v0.3.5](https://github.com/astral-sh/ruff-pre-commit/compare/v0.3.4...v0.3.5) - [github.com/pre-commit/pre-commit-hooks: v4.5.0 → v4.6.0](https://github.com/pre-commit/pre-commit-hooks/compare/v4.5.0...v4.6.0)

pre-commit-ci[bot]

* Allow to omit to preprocess kernel when dumping code (ACC_OPENCL_CPP). * Dump source even if CPP is not available. * Minor improvements (acc_opencl.sh).

hfp

CUDA RUNTIME API error: DeviceSetLimit failed with error cudaErrorInvalidValue

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This PR seems to cause: > CUDA RUNTIME API error: DeviceSetLimit failed with error cudaErrorInvalidValue. ( tested on H100 device ) _Originally posted by @hfp in https://github.com/cp2k/dbcsr/issues/767#issuecomment-2034752764_

hfp