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537 commits

Author SHA1 Message Date
Ole Schütt
35c80652c6 fm: Add experimental support for cuSOLVERMp 2023-07-14 21:18:08 +02:00
Matthias Krack
11d6cc074d Fix OpenBLAS build for target generic 2023-07-12 18:47:41 +02:00
Matthias Krack
fbf0cbccbd OpenMPI 4.1.4 -> 4.1.5 2023-07-07 16:06:18 +02:00
Ole Schütt
e112afaa9c Toolchain: Upgrade to GCC 13.1.0 2023-07-02 10:48:07 +02:00
Ole Schütt
1501a5cde4 Toolchain: Add leak suppressions for MPICH + PEXSI 2023-06-30 22:28:21 +02:00
Frederick Stein
a6796a009e
Bump to Libxc 6.2.2 (#2830) 2023-06-19 17:14:50 +02:00
Matthias Krack
fe1068d064 Just do not abort if mpiexec is not found 2023-06-06 12:27:09 +02:00
Matthias Krack
014a07ed9c Drop check for system mpiexec command 
Some systems do not provide mpiexec in order to enforce the use of srun
 2023-06-06 12:27:09 +02:00
Matthias Krack
28b8b17460 OpenBLAS 0.3.21 -> 0.3.23 2023-05-31 13:58:05 +02:00
Frederick Stein
b7cf2402ab
Bump SpLA to version 1.5.5 (#2800) 2023-05-31 13:57:32 +02:00
Frederick Stein
8f45091450
Bump to LibXC 6.2.0 (#2799) 2023-05-31 13:57:13 +02:00
Matthias Krack
6acae23fd7 PLUMED 2.8.1 -> 2.8.2 2023-05-25 13:32:56 +02:00
Matthias Krack
a873ffd9f3 gcc 12.2.0 -> 12.3.0 2023-05-22 15:31:55 +02:00
Mathieu Taillefumier
7bc86a78c0 [toolchain] Fix a cosma build issue 
- fix a cray libsci issue
- remove -mtune=native from the CXXFLAGS variable
 2023-05-11 10:42:13 +02:00
Matthias Krack
21203e07bc Update CMake version (3.25.1 -> 3.26.3) 2023-04-28 14:30:04 +02:00
Matthias Krack
784694e3a5 Drop non-existent cmake flag 2023-04-22 06:39:15 +02:00
Dr. Mathieu Taillefumier
2b69d86e09 [toolchain] Update cosma to latest version 2023-04-19 17:20:17 +02:00
Matthias Krack
2c8478b884 Use variable for package version 2023-04-19 09:57:41 +02:00
Matthias Krack
d72af88d0c Fix typos 2023-04-18 18:20:31 +02:00
Dr. Mathieu Taillefumier
0d59707e31 [toolchain] ADd dbcsr script 2023-04-17 19:11:58 +02:00
Dr. Mathieu Taillefumier
b88610e97c [toolchain] Update COSMA 2023-04-04 14:46:54 +02:00
gabriele16
d4020ab160 modified libtorch toolchain flags to enable gpu support 
modified libtorch toolchain flags to enable gpu support

fix unused parameter for minimal build in hfx_admm_utils

modified install_libtorch
 2023-03-24 11:29:45 +01:00
Matthias Krack
af93dfbf84 Add Intel compiler flag for standard compliant Fortran C interoperability (@oschuett) 2023-03-20 14:51:01 +01:00
Matthias Krack
09e2302ee4 Export I_MPI_CXX 2023-03-16 22:33:08 +01:00
Matthias Krack
57b32836cb Prepare switch from classic to DPC++/C++ Intel compiler 2023-03-16 22:33:08 +01:00
Ole Schütt
409e5b1f42 Toolchain: Restore --no-check-certificate option 2023-03-10 14:27:53 +01:00
Matthias Krack
60e7f91d13 Revise Intel compiler flags without MPI 2023-03-08 09:14:25 +01:00
Matthias Krack
3c672a11fb Drop W-flags not supported by the Intel compiler 2023-03-07 13:40:41 +01:00
Matthias Krack
72567a7a64 Generate Intel specific arch files with toolchain 
- Use Intel compiler flags
- Add / allow for make exceptions
 2023-03-07 13:40:41 +01:00
Matthias Krack
58905b133c Fix typo 2023-03-07 13:40:41 +01:00
Matthias Krack
4bf25d8fce Print more variable settings during Intel toolchain build 2023-03-07 13:40:41 +01:00
Matthias Krack
828a98d725 SIRIUS: switch from Debug to RelWithDebInfo 
CMAKE_BUILD_TYPE Debug generates very slow code
 2023-03-07 13:40:41 +01:00
Matthias Krack
f0474afd5e Revise Intel compiler flags 
Use Intel compiler specific flags
 2023-03-07 13:40:41 +01:00
Matthias Krack
67aea9e928 Use Intel MPI only with the Intel compiler 2023-03-07 13:40:41 +01:00
Matthias Krack
162ae896ac Fix typos 2023-03-07 13:40:41 +01:00
Matthias Krack
7fb402190f Change CMAKE_BUILD_TYPE for SIRIUS 
SIRIUS_DBG and SIRIUS_OPT are not really considered by CMake and rather the CMAKE_BUILD_TYPE matters.
The CMAKE_BUILD_TYPEs "Release" and "RelWithDebInfo" employ -O3/-O2, but already -O2 makes the SIRIUS
build quite memory and time intensive. We are primarily interested here in testing SIRIUS with CP2K
and thus use CMAKE_BUILD_TYPE "Debug" for testing.
 2023-03-07 13:40:41 +01:00
Matthias Krack
69bb5539cc Avoid double slashes in compiler path 2023-03-07 13:40:41 +01:00
Matthias Krack
c61313dab1 Avoid double slashes in path names 
It seems cmake is still not resilient concerning multiple slashes in path names
 2023-03-07 13:40:41 +01:00
Matthias Krack
b9fdf4e26b Fix for libint build with Intel oneAPI 2023-02-24 10:27:43 +01:00
Matthias Krack
546138bfd3 Fix wrong target assignment 2023-02-03 14:25:42 +01:00
Dr. Mathieu Taillefumier
3114f696c1 Update SIRIUS 2023-02-03 11:05:49 +01:00
Frederick Stein
41df8e9e1b Use mpiexec in favor of mpirun 
mpiexec is standardized whereas mpirun is not.
 2023-02-03 09:10:16 +01:00
Frederick Stein
dc4cb0e83c Use mpifort in favor of mpif90 
mpifort is part of the MPI standard, mpif90 is not.
 2023-02-03 09:10:16 +01:00
Matthias Krack
c17f64ee90 Add more target mappings for gcc to OpenBLAS 2023-02-02 11:27:00 +01:00
Ole Schütt
755e56aeaf Toolchain: Add -Werror=unused-parameter and -Werror=unused-label 2023-01-29 20:40:38 +01:00
Matthias Krack
48320402b7 Keep compatibility with bash v3 2023-01-23 18:53:35 +01:00
Matthias Krack
6a4002a30f Consider target CPU in OpenBLAS toolchain build 
This should partially fix #2517
 2023-01-23 14:23:22 +01:00
Taillefumier Mathieu
e64b331552
Various cmake improvements 
improve libxc cmake to work without pkg-config
fix code formatting issues in README_cmake
add comment about PKG_CONFIG_PATH setup
more cmake readme improvements

Co-authored-by: Rocco Meli <rocco.meli@cscs.ch>
 2023-01-18 10:55:50 +01:00
Frederick Stein
0e722df91b Bump LibXC to version 6.1.0 
We drop the patch because it was fixed in the given release.
 2023-01-11 16:06:35 +01:00
Frederick Stein
b3f583d977 Adjust preprocessor flags in arch files and toolchain 2023-01-10 19:14:22 +01:00