615 commits

Author	SHA1	Message	Date
Ole Schütt	d2e12b5470	Toolchain: Upgrade to Open MPI 5.0.5	2024-08-03 14:08:01 +02:00
Hans Pabst	0698928559	Updated libgrpp ... * Supposedly includes thread-safety. * CALL libgrpp_init().	2024-07-30 16:10:14 +02:00
Matthias Krack	13b14fab7f	Merge redundant preprocessor flags __parallel and __SCALAPACK (#3579)	2024-07-26 13:41:55 +02:00
Matthias Krack	7a0d0c50df	Add -march compiler flag for CPUID recognition (#3570)	2024-07-26 07:46:47 +02:00
shadowzym	858397b686	Update install_openblas.sh ... on the 'case ... esac' block, quotation marks should not be used if want to match different znver (znver2 / znver3)	2024-07-23 08:47:56 +02:00
Matthias Krack	3d7ab457d1	Use internal hwloc and libevent to Build OpenMPI	2024-07-21 07:00:33 +02:00
Matthias Krack	675fecbe8b	Build ELPA always with OpenMP support	2024-07-18 09:05:26 +02:00
Matthias Krack	0a69f3c861	Apply fix whenever the tntel compiler is used	2024-07-18 09:05:26 +02:00
Matthias Krack	0e46f50511	Try OpenMPI 4.1.6 -> 5.0.3	2024-07-05 17:45:37 +02:00
Matthias Krack	80ce0c545f	CMake 3.29.5 -> 3.30.0	2024-07-05 12:23:31 +02:00
Matthias Krack	4ee86ace40	Remove unrecognized variable	2024-07-02 19:11:06 +02:00
Matthias Krack	aaf81e18ef	SpLA 1.6.0 -> 1.6.1	2024-06-30 17:03:22 +02:00
Matthias Krack	ae246d2954	SpFFT 1.0.6 -> 1.1.0	2024-06-30 15:35:07 +02:00
Matthias Krack	d90cae1787	Pretty	2024-06-29 01:03:57 +02:00
Matthias Krack	50b9b4eed9	Accelerate toolchain build for ninja and dftd4 ... - Add parallel flag - Enable log file dump to screen on failure	2024-06-29 01:03:57 +02:00
Matthias Krack	866a03db65	Enable again OpenMP for the ELPA toolchain build using the Intel compiler ... v2024.2 which seems to have fixed the issues with previous versions	2024-06-28 18:00:10 +02:00
Johann Potot	d2c729fa63	adding optional D4 support (#3501) ... Co-authored-by: Johann Pototschnig <j.pototschnig@hzdr.de>	2024-06-27 16:09:28 +02:00
Mathieu Taillefumier	2512beb442	[ toolchain ] Update Tiled-MM	2024-06-26 13:08:13 +02:00
Rocco Meli	bf66cd3cdd	Add H100 to supported architectures	2024-06-17 22:50:56 +02:00
Matthias Krack	9ba71be77a	Recover -fno-lto flag	2024-06-17 18:41:33 +02:00
Matthias Krack	4a781f82bb	Use the new configure flags of ELPA	2024-06-17 18:41:33 +02:00
Frederick Stein	b7b4e7f64f	Conventions: Fix uninitialised variables and missing default initializers (#3480) ... This PR: - fixes uninitialised variables - adds default initializers for most types - adds an implicit interface to one module - removes ~300 suppressions of the convention checker Default initializers are still missing due if the respective type member variables of the libraries - DBCSR - SIRIUS - PEXSI For the record: - Types derived from the abstract type eri_type_eri_element_func may be false positives as all their member variables have a default (the base type does not have any member variables) - semi_empirical_int_debug could be reimplemented using submodules (requiring adjustments on the build system) due to dependencies between this file and semi_empirical_int_utils	2024-06-17 10:31:33 +02:00
Matthias Krack	fe903831ab	Fix arch file generator for Intel compiler	2024-06-15 07:17:45 +02:00
Matthias Krack	71b32cfd9b	Fix ELPA build with Intel compiler	2024-06-15 07:17:45 +02:00
Matthias Krack	014179d9f4	Toolchain: ELPA 2023.05.001 -> 2024.03.001	2024-06-12 15:45:33 +02:00
Matthias Krack	3fa69c40d1	Toolchain: cmake 3.29.0 -> 3.29.5	2024-06-12 14:18:42 +02:00
Mathieu Taillefumier	8b8396bac9	[toolchain] update spla ... - Use FindBLAS cmake module - Rely on OpenMP implementation of the gemm.	2024-06-11 16:22:24 +02:00
Matthias Krack	cfe466d30c	Update front tester to GCC 14.1.0	2024-06-07 18:08:42 +02:00
Matthias Krack	cc44763656	Bump macOS test to GCC version 14	2024-05-31 19:59:52 +02:00
Matthias Krack	dbda804177	Drop compiler flag -march for build	2024-05-30 23:38:59 +02:00
jpoto	b5caabbe03	Add support for Nvidia A40	2024-05-28 14:53:06 +02:00
Matthias Krack	1bee5d4e22	Add -ld_classic linker flag only for Darwin arm64	2024-05-10 12:05:41 +02:00
Matthias Krack	9843133271	Add -ld_classic linker flag for Darwin-arm64	2024-05-10 00:23:01 +02:00
Matthias Krack	3b1562d9c0	OpenBLAS 0.3.26 -> 0.3.27	2024-05-09 16:43:22 +02:00
Ole Schütt	7a36141859	Toolchain: Verify checksum of DeePMD tar-ball	2024-04-24 10:08:55 +02:00
Matthias Krack	f529a546d8	Fix logic	2024-03-29 10:13:29 +01:00
Matthias Krack	bfb26d4496	Check first if file exists	2024-03-29 10:13:29 +01:00
Matthias Krack	d886f95390	HDF5 rollback to version 1.14.2	2024-03-28 17:30:37 +01:00
Matthias Krack	1fff5d3ca2	Add libsz only if available	2024-03-28 17:30:37 +01:00
Matthias Krack	d9129d66b6	HDF5 1.14.2 -> 1.14.3; use cmake	2024-03-28 17:30:37 +01:00
Matthias Krack	0de0cc2fce	Change build type for spglib from Release to RelWithDebInfo	2024-03-27 23:26:13 +01:00
Matthias Krack	a9c8be552c	CMake 3.28.1 -> 3.29.0	2024-03-27 23:26:13 +01:00
Matthias Krack	c107214681	Disable SPGLIB tests	2024-03-20 11:59:31 +01:00
Matthias Krack	2b5f929660	SPGLIB 1.16.2 -> 2.3.1	2024-03-20 11:59:31 +01:00
Hans Pabst	b59d163280	Legacy build_dbcsr cleanup (#3319)	2024-03-15 14:05:02 +01:00
Matthias Krack	5f6c7e94cf	Tiled-MM v2.2 -> v2.3	2024-03-12 22:26:59 +01:00
Matthias Krack	cebb65e3a9	OpenBLAS 0.3.25 -> 0.3.26	2024-03-12 18:03:48 +01:00
Ole Schütt	bfded9abfe	Toolchain: Add leak suppression for DeePMD	2024-01-19 16:16:44 +01:00
Frederick Stein	37739df8f6	Update OpenMPI (#3216)	2024-01-15 17:55:39 +01:00
Taillefumier Mathieu	6e730ce092	PWDFT: Print the band gap and total energy	2024-01-15 16:48:06 +01:00