726 commits

Author	SHA1	Message	Date
Ole Schütt	2cc45e45ff	Toolchain: Build HIP with -std=c++14	2025-07-22 13:26:55 +02:00
Ole Schütt	ae167406ec	Toolchain: Remove -Werror to fix HIP build	2025-07-21 15:35:49 +02:00
Matthias Krack	858b7a110b	pugixml 1.14.-> 1.15	2025-07-18 00:05:36 +02:00
Matthias Krack	d39b8b865e	DeepMD-kit 3.0.1 -> 3.1.0	2025-07-18 00:05:36 +02:00
Matthias Krack	89127930fd	HDF5 1.14.5 -> 1.14.6	2025-07-18 00:05:36 +02:00
Matthias Krack	14b4e232ff	Ninja 1.12.1 -> 1.13.1	2025-07-18 00:05:36 +02:00
Matthias Krack	b149b15fd6	Plumed 2.9.2 -> 2.9.3	2025-07-17 18:10:58 +02:00
Matthias Krack	0a3246b687	SpFFT 1.1.0 -> 1.1.1	2025-07-17 17:11:37 +02:00
Matthias Krack	747de401be	OpenMPI 5.0.7 -> 5.0.8	2025-07-17 15:53:58 +02:00
Matthias Krack	259dde1e6b	MPICH 4.3.0 -> 4.3.1	2025-07-17 11:55:06 +02:00
Matthias Krack	d916695e91	OpenBLAS 0.3.29 -> 0.3.30	2025-07-16 21:19:33 +02:00
Matthias Krack	bf7e219814	Toolchain update: GCC 14.2.0 -> 14.3.0	2025-06-12 22:23:56 +02:00
Matthias Krack	2ee47d2aa5	Fixes for the GCC 15 compiler ... Add -std=c17 flag where needed, because GCC 15 applies -std=gnu23 by default	2025-06-12 15:44:16 +02:00
Matthias Krack	10557513d2	Try libtorch 1.12.1 -> 2.7.1	2025-06-12 15:44:16 +02:00
Matthias Krack	f0f16071bc	Revert PR #4174 ... By contrast to the CPU build, the GPU build of the ELPA 2025.01.001 and 2025.01.002 does not work.	2025-05-23 09:32:50 +02:00
Matthias Krack	b7c83bef2a	Add tblite to Linux gnu arch files	2025-05-16 10:45:16 +02:00
Johann Pototschnig	5f824e8283	removing MPI compiler from toolchain	2025-05-15 15:38:03 +02:00
Johann Pototschnig	f5c13791f1	small fixes and swirtching to cp2k rep for tblite	2025-05-15 15:38:03 +02:00
Johann Pototschnig	c18598af66	add fixes and ind toolchain instalation for tblite	2025-05-15 15:38:03 +02:00
Andreas Fischer	dc8eeeed8d	fix: add rpath to GREENX_LDFLAGS	2025-05-14 14:19:31 +02:00
Johann Potot.	133b8a226d	GFN2 (#4190) ... Co-authored-by: Johann Pototschnig <j.pototschnig@hzdr.de>	2025-05-12 21:17:33 +02:00
Matthias Krack	273e611c39	Update Apple M1 tester (add GreenX and ACE)	2025-05-08 22:13:29 +02:00
Matthias Krack	9f04f76e79	COSMA 2.6.6 -> 2.7.0	2025-05-07 13:51:27 +02:00
Matthias Krack	fa5cb7cece	Toolchain: Suppress build of ninja unit tests	2025-05-06 14:27:09 +02:00
Ole Schütt	319116d991	Toolchain: Workaround build issue in SIRIUS 7.7.0	2025-05-06 08:37:57 +02:00
Harald Forbert	1513aefda2	add ace support	2025-05-06 08:32:16 +02:00
Matthias Krack	c1093f3743	Add OpenMPI 5.0.7 patch for RHEL8 ... https://github.com/open-mpi/ompi/issues/13103	2025-05-01 17:22:09 +02:00
Matthias Krack	187c4601f8	Toolchain: DeepMD 3.0.1 -> 3.0.2	2025-04-30 17:24:16 +02:00
Matthias Krack	6f84837c12	Toolchain: GreenX 2.1 -> 2.2	2025-04-30 11:56:44 +02:00
Matthias Krack	09c35bc89e	ELPA 2024.05.001 -> 2025.01.001	2025-04-28 10:38:58 +02:00
Matthias Krack	e308244da1	Fix macOS arch file for Apple M1 ... - Homebrew under macOS 15.4.1 (Sequoia) provides only CMake 4.0.1 which does not build the latest ScaLAPACK version 2.2.2 - CMake 3.31.2 -> 3.31.7	2025-04-25 15:03:08 +02:00
Matthias Krack	b22f077520	Remove debug lines	2025-04-24 17:42:27 +02:00
Matthias Krack	7e3a138a9d	Fix pugixml build script	2025-04-24 17:42:27 +02:00
Matthias Krack	55a9e636a1	Use build type RelWithDebInfo for SIRIUS	2025-04-24 11:48:14 +02:00
Matthias Krack	4c62eb8768	Fix SIRIUS build (partially apply PR #4148)	2025-04-24 11:48:14 +02:00
Matthias Krack	d7c6544b7f	ScaLAPACK 2.2.1 -> 2.2.2	2025-04-23 07:17:16 +02:00
Matthias Krack	f45cc7bf81	OpenMPI 5.0.6 -> 5.0.7	2025-04-22 18:47:06 +02:00
Matthias Krack	8c0fdc2302	MPICH 4.2.3 -> 4.3.0	2025-04-22 17:23:02 +02:00
Matthias Krack	bdfd407bfb	OpenBLAS 0.3.28 -> 0.3.29	2025-04-22 15:12:07 +02:00
Mathieu Taillefumier	9ae0441d1a	[sirius] version bump	2025-04-17 10:38:29 +02:00
Matthias Krack	8da3cacd52	Fix syntax	2025-04-03 07:16:25 +02:00
Stepan Marek	b14b10f99c	Toolchain: Add GreenX	2025-03-28 22:12:22 +01:00
Ole Schütt	0991fe12da	Toolchain: Upgrade to DFT-D4 3.7.0	2025-03-13 23:46:03 +01:00
Taillefumier Mathieu	cbdeaffe0e	Make GRPP an internal dependency ... Co-authored-by: Mathieu Taillefumier <mathieu.taillefumier@free.fr>	2025-02-28 09:36:16 +01:00
Matthias Krack	69304abfd9	Homogenize headlines	2025-02-18 11:09:36 +01:00
Matthias Krack	829d2eacfb	Create always a DBCSR setup file	2025-02-17 13:25:36 +01:00
Matthias Krack	c62c154cfb	Write DBCSR setup file only if DBCSR build is requested	2025-02-17 13:25:36 +01:00
Matthias Krack	f8bee9bf09	Fix folders for DBCSR build with CUDA and HIP	2025-02-14 11:23:58 +01:00
Matthias Krack	e89c3580bf	Improve messages and typesetting	2025-02-14 11:23:58 +01:00
Matthias Krack	925d293006	Always set MPI_MODE to match VERSION ... Disable PLUMED installation if MPI is disabled	2025-02-14 11:23:58 +01:00