Ole Schütt
a95ec40337
Toolchain: Download all package from cp2k.org
2022-10-02 22:28:26 +02:00
Matthias Krack
0d952f3f52
libvori 220607 -> 220621
2022-06-23 13:21:54 +02:00
Matthias Krack
063141d710
libvori 210412 -> 220607
2022-06-08 17:24:53 +02:00
Ole Schütt
403de91c25
Toolchain: Ignore Intel compiler warning #279
2022-05-25 15:28:39 +02:00
Matthias Krack
2b4c62a9ce
LIBXC 5.2.2 -> 5.2.3
2022-05-20 11:40:48 +02:00
Ole Schütt
12340c4988
Toolchain: Use append_path with MPICH for compatibility with Shifter
2022-05-19 20:04:58 +02:00
Matthias Krack
a35688f3f2
Adaptations for Darwin
2022-05-18 17:32:31 +02:00
Matthias Krack
c9ac58552d
SpFFT 1.0.5 -> 1.0.6
2022-05-12 07:28:24 +02:00
Matthias Krack
b4c08d0408
SpLA 1.5.3 -> 1.5.4
2022-05-12 07:28:24 +02:00
Ole Schütt
7cc9bee0fe
Toolchain: Link MPI dynamically
2022-05-11 16:17:16 +02:00
Ole Schütt
895ec07cf5
precommit: Upgrade to Ubuntu 22.04
2022-05-11 14:17:18 +02:00
Matthias Krack
5c7db59f2f
GCC 11.2 -> 12.1
2022-05-11 13:57:23 +02:00
Ole Schütt
7b909a0359
Docker: Add test for Intel oneAPI
2022-05-09 18:37:48 +02:00
Ole Schütt
57db85b2ff
Fix HIP on CUDA build
2022-04-28 15:49:44 +02:00
Ole Schütt
a1667111d3
Toolchain: Fix caching in install_elpa.sh
2022-04-25 20:52:09 +02:00
Ole Schütt
6872f7d712
Build CUDA and HIP with -Wall -Wextra -Werror
2022-04-25 20:52:09 +02:00
Hans Pabst
f7c1f9c269
Generate ARCH-files with OpenCL enabled ( #2065 )
...
* Can be combined with CUDA (and HIP/ROCm also shipping with OpenCL).
* Improved handing CUDA (determining CUDA_PATH from nvcc's directory).
* Avoid CUDA settings for ARCH-files without CUDA (unrelated bug).
* Note: OpenCL support is currently limited to DBCSR component
* Ensure LIBXSMM is enabled when enabling OpenCL backend.
* Handle OpenCL during ARCH-file generation.
* Parse IF_OPENCL.
* Cleanup.
2022-04-16 19:26:09 +02:00
Ole Schütt
c97a8d2b12
Toolchain: Upgrade to Plumed 2.8.0
2022-04-13 22:26:51 +02:00
Hans Pabst
b91a4127e3
Related to #2055 : omit include path which can cause wrong MPI.mod with GNU Fortran ( #2064 )
2022-04-13 12:40:02 +02:00
Hans Pabst
1cf8ef67de
toolchain: support Intel MPI with GNU Compiler Collection ( #2055 )
...
* Note: fallback for, e.g., "mpiicpc" was wrong (using GCC already)
2022-04-06 13:59:52 +02:00
Matthias Krack
62bb9b2b15
Select legacy device
2022-04-02 18:39:25 +02:00
Matthias Krack
44630b5b6c
Toolchain: MPICH 3.3.2 -> 3.4.3
2022-04-02 18:39:25 +02:00
Ole Schütt
9d664f589f
Remove support for libsmm as it was superseded by libxsmm
2022-04-01 15:34:20 +02:00
Ole Schütt
2121b17d64
Toolchain: Remove deprecated libxsmm_generator (thanks zc62)
2022-04-01 15:34:20 +02:00
Ole Schütt
3f9ddcbbb5
Toolchain: Fix typo in install_elpa.sh (thanks zc62)
2022-04-01 15:34:20 +02:00
Alfio Lazzaro
c1a0131494
Update DBCSR v2.3.0-rc0 ( #2011 )
...
* Update DBCSR
* Restore INTRINSICS flag
* Use ELPA library path without OpenMP
* Add fallow-argument-mismatch to FCFLAGS when GCC > 10
* Add DBM_HIP for HIP on NVIDIA device
* Force OFFLOAD_DGEMM when spla is not rebuilt
* Allow to set num_gpus via CLI
* Update DBCSR to v2.3.0-rc0
2022-03-28 13:47:09 +02:00
Ole Schütt
0384af6f7f
Migrate to centralized __OFFLOAD_CUDA/HIP flags
2022-03-28 10:56:11 +02:00
Ole Schütt
479c46ccc1
Toolchain: Stop linking libgslcblas
2022-03-24 13:19:01 +01:00
Matthias Krack
ae9f668414
OpenBLAS 0.3.19 -> 0.3.20
...
- Update arch files
2022-03-23 12:26:51 +01:00
Ole Schütt
4cbb324d8c
DBM: Add HIP backend
2022-03-13 10:48:14 +01:00
Ole Schütt
37ad26f0e1
Toolchain: Disable DBCSR_ACC for HIP/ROCm
2022-03-12 12:07:46 +01:00
Ole Schütt
66eea6dede
Fix HIP/ROCm compilation some more
2022-03-12 12:07:46 +01:00
Taillefumier Mathieu
e563fa0c91
compilation fixes ( #1987 )
...
* Fix compilation issue on AMD hardware
* Fix spla compilation
2022-03-11 21:03:48 +01:00
Taillefumier Mathieu
95ff93a605
Use SPLA for offloading dgemm on GPUs in the mp2 module
2022-03-07 19:40:09 +01:00
Ole Schütt
f2768158e7
Docker: User build context for all images
2022-02-24 19:11:59 +01:00
Ole Schütt
75fc08f981
Toolchain: Upgrade to ELPA 2021.11.002
2022-02-24 12:53:11 +01:00
Matthias Krack
c4c10da5d3
Update CRAY-XC40 arch file after Piz Daint maintenance
...
Use the new default modules from the daint-mc environment like GCC version 11.2.0
2022-02-18 16:14:48 +01:00
Frederick Stein
b639cfd4b8
Bump LibXC to version 5.2.2 ( #1924 )
2022-02-02 18:12:00 +01:00
Ole Schütt
007627045a
Toolchain: Fix install_cmake.sh for unsupported architectures
2022-01-30 14:35:31 +01:00
Matthias Krack
4308454eda
Update toolchain for Cray
2022-01-26 23:15:25 +01:00
Matthias Krack
e508effb9f
Update gcc compile flags
2022-01-26 23:15:25 +01:00
Matthias Krack
80edca3c33
Update gcc compile flags
2022-01-26 23:15:25 +01:00
Frederick Stein
1ff4b5af0f
Bump LibXC to version 5.2.0 ( #1899 )
...
* Bump LibXC to version 8.2.0
* Fix redefined i_ref
The behavior of the underlying routine changed such that xc_f03_func_info_get_references does not increase the counter if the next reference is not found. Before, this routine returned -1 instead.
* Use LDA_X_ERF correctly
Before LibXC 5.2, there was a misleading description of the functional. Because these tests implement range-separated MP2, we should adjust the regtests according to the revised documentation of LDA_X_ERF.
2022-01-25 12:54:45 +01:00
Matthias Krack
afcbbb4215
Fix logic for ARM
2022-01-22 12:22:23 +01:00
Matthias Krack
6312ee1030
Consider arch for cmake installation
2022-01-22 12:22:23 +01:00
Matthias Krack
95f1c5ab08
Consider arch for cmake installation
2022-01-22 12:22:23 +01:00
Dr. Mathieu Taillefumier
b39dffac18
Add hip support for fft on gpu (generic interface)
2022-01-21 21:57:14 +01:00
Dr. Mathieu Taillefumier
2ce3ac74c2
New version of sirius
2022-01-20 10:06:52 +01:00
Matthias Krack
047e78895d
Update leak suppressions and init file
2022-01-18 22:37:23 +01:00
Matthias Krack
6eac975bc5
Check for Slurm installation (OpenMPI)
2022-01-18 12:21:39 +01:00
