SY Wang
b95687185d
Docker: Fix Intel testers ( #5517 )
2026-07-04 20:42:51 +02:00
SY Wang
adc2cbe104
Use pdbg for Rawhide tester ( #5419 )
2026-06-22 13:28:55 +02:00
Matthias Krack
9c2e77385f
Add NOT APPLE condition to linker option guard ( #5369 )
2026-06-07 14:41:19 +02:00
Hans Pabst
2e4a83415a
Reintegrate with LIBXS, LIBXSTREAM, and LIBXSMM ( #5343 )
...
* LIBXS (https://libxs.readthedocs.io/ ) foundational library.
- Implements SMMs with different JIT providers, e.g., MKL-JIT.
- LIBXSMM only provides kernels (reg. upstream version).
* LIBXSTREAM (https://libxstream.readthedocs.io/ ).
- Revised OpenCL backend now formally separate.
* CMake and Toolchain
- Eliminated mkl_sequential/mkl_gnu_thread mismatch.
- Toolchain adjusted for libxs/libxstream/libxsmm.
- Case-insensitive CP2K_USE_ACCEL.
DBCSR originally wanted lower case.
This is to harmonize with DBCSR.
- Allow CP2K's FYPP to be used for DBCSR.
This enables DBCSR Tarball versions.
* Regenerated all Docker recipes.
- This make FYPP available for DBCSR build.
- This enables DBCSR Tarball versions.
2026-06-05 20:23:52 +02:00
Dynamics of Condensed Matter
c7270bbdb5
Diagonalization: add opt-in direct generalized eigensolvers ( #5108 )
...
Co-authored-by: DCM-Uni-Paderborn <DCM-Uni-Paderborn@users.noreply.github.com>
Co-authored-by: Thomas D. Kuehne <tkuehne@cp2k.org>
2026-05-05 16:26:45 +02:00
SY Wang
33018c95e6
Resolve issues with Intel compilers
2026-02-16 14:57:16 +01:00
Michael Cho
0a5a51bf32
CMake: Fix ssmp build with CP2K_BLAS_VENDOR set
2026-01-29 11:09:57 +01:00
Ole Schütt
cc4239a96c
CMake: Set -D__NO_STATM_ACCESS on BSD
2026-01-13 13:58:58 +01:00
Teodoro Laino
831f44817e
Use -mcpu=native instead of -march=native for GCC on Apple Silicon to fix invalid architecture errors.
2026-01-09 21:51:22 +01:00
Ole Schütt
1296fc9c28
update to 2026
2026-01-01 16:06:41 +01:00
Taillefumier Mathieu
388ddf7259
Fix typo in vdw functional name and various CMake issues
2025-12-19 11:31:12 +01:00
Ole Schütt
0e6a057b38
Docker: Migrate conventions test to CMake
2025-12-04 09:25:20 +01:00
Ole Schütt
c1a7aeaa91
CMake: Add -Wall;-Wextra;-Werror to CFLAGS
2025-11-29 13:02:46 +01:00
Ole Schütt
e2508df7e6
Docker: Migrate HIP build test to CMake
2025-11-29 12:05:50 +01:00
Ole Schütt
b9da3089cf
Move __DATA_DIR to C code to avoid Fortran's line length limit
2025-10-02 14:51:44 +02:00
Matthias Krack
6b8cdea8ac
From now on consider character truncations as errors during debug compilations
2025-08-15 16:48:10 +02:00
Ole Schütt
a31768716e
Docker: Speed up coverage test
2025-07-24 21:30:40 +02:00
Hans Pabst
f4d18d9f5d
CMake: adjusted baseline/other compilers
...
- Unlimited line-length for GNU (__DATA_DIR).
- Removed OpenMP flags (CMake-controlled).
2025-07-22 13:55:14 +02:00
Ole Schütt
f419147708
CMake: Move Werror flags to debug build
2025-07-21 13:33:45 +02:00
Ole Schütt
7e76378b7d
Docker: Fix leak sanitizer
2025-07-21 00:42:16 +02:00
Ole Schütt
0c99ab9c74
Docker: Migrate ASAN test to CMake
2025-07-21 00:42:16 +02:00
Ole Schütt
68bc75d718
Docker: Migrate generic test to CMake
2025-07-21 00:42:16 +02:00
Ole Schütt
d73369d34c
CMake: Re-structure compiler configs
2025-07-20 10:20:55 +02:00
Hans Pabst
73a6dc3ac2
CMake: revised compiler configuration
...
* Provide compiler configurations for Intel LLVM-based compilers.
* Definitions for GNU and Intel Compilers:
- Define __HAS_IEEE_EXCEPTIONS (Release builds).
- Define __MAX_CONTR=4.
* Minor format cleanup.
2025-07-08 12:55:32 +02:00
Eisuke Kawashima
2126f13d0e
build: fix CMake files
2025-06-21 12:11:32 +02:00
Matthias Krack
e26ddf029b
Setup CI test pipeline for Eiger at CSCS ( #4030 )
2025-03-03 13:52:18 +01:00
Matthias Krack
a4e6df3978
Update compiler flags
2025-02-20 23:14:51 +01:00
Ole Schütt
fc6cf0ff43
update to 2025
2025-01-01 12:19:24 +01:00
Ole Schütt
b4a17a59ed
update to 2024
2024-01-01 21:47:48 +01:00
Taillefumier Mathieu
25e21fa018
[cmake] fix issues when cp2k is build with spack
...
Co-authored-by: Rocco Meli <r.meli@bluemail.ch>
2023-10-19 13:05:19 +02:00
Orion Poplawski
b3b5e33da2
Honor initial CMAKE_Fortran_FLAGS/FFLAGS
2023-09-13 18:12:30 +02:00
Taillefumier Mathieu
685d0dbee4
More cmake updates ( #2570 )
...
* More work on cmake
* Fix funky libxsmm library order
* Fix naming conventions
* fix namespace name
* Fix libxc include (#6 )
* Fix cosma
* make pretty
* Add MPI08 support. Minor cleanups
---------
Co-authored-by: Rocco Meli <r.meli@bluemail.ch>
2023-02-10 13:38:55 +01:00
Ole Schütt
86b6673cdf
update to 2023
2023-01-01 13:01:39 +01:00
Ole Schütt
0a7d28b76a
precommit: Check copyright banner of cmake files
2022-11-06 16:15:27 +01:00
Taillefumier Mathieu
b0f1689a08
Use cmake to build cp2k
2022-10-27 18:00:54 +02:00
