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159 commits

Author SHA1 Message Date
SY Wang
440cf4f012
CMake: Remove cmake_minimum_required from Config 2026-07-10 18:44:13 +00:00
Matthias Krack
b7af1c16c0
Simplify spack recipe for libfci (#5562) 2026-07-09 16:58:20 +02:00
SY Wang
b95687185d
Docker: Fix Intel testers (#5517) 2026-07-04 20:42:51 +02:00
Taillefumier Mathieu
f50e850e17
[cmake] Cleanup accross the entire build system (#5527) 
Co-authored-by: Mathieu Taillefumier <mathieu.taillefumier@free.fr>
 2026-07-04 20:36:14 +02:00
Marcello Puligheddu
de7340f8be
PR for adding libGint to CP2K (#5446) 2026-07-02 14:30:11 +02:00
SY Wang
6ab90febad
Sync CMake configuration to cp2kConfig.cmake (#5458) 2026-06-25 12:45:15 +02:00
SY Wang
f3f9c0959e
Toolchain: Move libFCI installation to stage7 (#5442) 2026-06-24 13:27:56 +02:00
SY Wang
5fdc47cff4
Toolchain: Add Eigen3 and Remove FindLibint2.cmake (#5427) 2026-06-23 21:49:03 +02:00
RitajTyagi
2894a3be3d
RIRS: Improve RI-RS GW implementation, enable Γ-point calculation for large cells and integrate compile-time fix (#5429) 
Co-authored-by: Ritaj Tyagi <ritaj@pc1022553194.uni-regensburg.de>
 2026-06-23 21:46:58 +02:00
Ole Schütt
06a6a83eab
Relocate cmake_cp2k.sh and test matcher classes (#5433) 2026-06-23 13:28:58 +02:00
SY Wang
adc2cbe104
Use pdbg for Rawhide tester (#5419) 2026-06-22 13:28:55 +02:00
SY Wang
7fec14f9c5
Fix MKL target selection for Intel-threaded BLAS (#5418) 2026-06-22 12:06:37 +02:00
Ole Schütt
0c205b2296
Docker: Use debug build for minimal test to detect unused args (#5413) 2026-06-20 17:34:13 +02:00
SY Wang
9ca34697db
Improve CP2K CMake package metadata exports (#5400) 2026-06-17 11:56:47 +02:00
SY Wang
85b8a9b49c
Attempt to fix CMake and toolchain behavior regarding LibXS path (#5365) 
Co-authored-by: Taillefumier Mathieu <29380261+mtaillefumier@users.noreply.github.com>
Co-authored-by: Hans Pabst <hans.pabst@intel.com>
 2026-06-13 14:58:02 +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
SY Wang
7c237e455b
Install SIRIUS for CUDA testers (#5355) 2026-06-05 13:25:58 +02:00
SY Wang
8b3d8f24eb
Fix CMake config issue as behavior of finding pace changes (#5331) 2026-06-01 12:37:45 +02:00
Ole Schütt
f06fd7fe03
Docker: Disable GauXC for toolchain ARM builds (#5327) 2026-05-31 20:15:46 +02:00
SY Wang
db060cbc84
Toolchain: lammps-pace (ACE) 2023.11.25.fix2 -> 2025.12.4.p1 (#5320) 2026-05-31 14:37:26 +02:00
SY Wang
1446772304
CMake: Fix libint2 Fortran module finding (#5317) 2026-05-31 12:05:28 +02:00
Ole Schütt
bff9b1f227
Docker: Disable GauXC for toolchain cuda builds (#5316) 2026-05-29 18:44:43 +02:00
Matthias Krack
d1631c1d3e
Disable GauXC for the ubuntu ssmp tester (#5256) 2026-05-20 14:33:23 +02:00
Franz Pöschel
1dd88fb0fa
[WIP] Skala functional via GauXC for XC energy evaluation using deep learning models (#5084) 
Co-authored-by: Thomas D. Kuehne <tkuehne@cp2k.org>
 2026-05-18 18:37:12 +02:00
Dynamics of Condensed Matter
52b5bac6eb
Test installed CP2K CMake package config (#5231) 
Co-authored-by: Thomas D. Kuehne <tkuehne@cp2k.org>
 2026-05-18 09:08:48 +02:00
Ole Schütt
7f57f22fd5
Docker: Disable LibFCI for toolchain cuda builds (#5207) 2026-05-15 20:01:07 +02:00
Ole Schütt
e8cf128e24
CMake: Enable Fypp line numbering for GNU Make (#5197) 2026-05-14 22:36:35 +02:00
SY Wang
12bc3b21f2
Fix Ubuntu tester not to use libfci (#5180) 2026-05-13 19:46:50 +02:00
Dynamics of Condensed Matter
c523002d91
Add LibFCI active-space solver (#5167) 
Co-authored-by: Thomas D. Kuehne <tkuehne@cp2k.org>
 2026-05-12 19:36:10 +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
3a22a26910
Toolchain SIRIUS (#5098) 2026-04-26 22:07:14 +02:00
Mathieu Taillefumier
2064daf5fd Add DBCSR cmake configuration check. Apply only to DBCSR > 2.9.1 2026-02-17 18:11:09 +01:00
SY Wang
33018c95e6
Resolve issues with Intel compilers 2026-02-16 14:57:16 +01:00
Jiří Vyskočil
e7b8a776ce Add NCCL support for CuSolverMP 2026-02-02 16:17:48 +01:00
Matthias Krack
e749b09f73 Fix library name 2026-01-30 13:17:41 +01:00
Matthias Krack
1661aba86b Use CP2K search function 2026-01-30 13:17:41 +01:00
Matthias Krack
c55ce8db39 Do not use ACE internal yaml with spack 2026-01-30 13:17:41 +01:00
Michael Cho
0a5a51bf32 CMake: Fix ssmp build with CP2K_BLAS_VENDOR set 2026-01-29 11:09:57 +01:00
Matthias Krack
7ebcc369d2 Include libxsmm in Spack builds and use it for DBCSR 
A local Spack package file for libxsmm is included with only a minor modification:
The build dependency on "binutils+ld+gas@2.33:" is commented.
 2026-01-16 18:09:52 +01:00
Ole Schütt
cc4239a96c CMake: Set -D__NO_STATM_ACCESS on BSD 2026-01-13 13:58:58 +01:00
Teodoro Laino
73c10110b1 Modernize find_package handling and add LAPACK::LAPACK alias to support dependencies like tblite. 2026-01-09 21:51:22 +01:00
Teodoro Laino
d0570b1f9a Modernize find_package handling and add standard BLAS::BLAS alias for external package compatibility. 2026-01-09 21:51:22 +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
Franz Pöschel
7c648bcc1f
Add openPMD output 2026-01-06 12:57:32 +01:00
Ole Schütt
71983cdebc Docker: Disable SIRIUS for psmp to workaround COSMA performance issue 2026-01-04 21:57:54 +01:00
Ole Schütt
fae7406ac6 Toolchain: Install tblite from .tar.xz instead of .tar.gz 2026-01-02 12:39:21 +01:00
Ole Schütt
1296fc9c28 update to 2026 2026-01-01 16:06:41 +01:00
Matthias Krack
33f1a4553a Add local Spack package file for MiMiC (MCL) 2025-12-30 21:39:06 +01:00
Ole Schütt
7f1b8e30e7 MiMiC: Fix builds and conventions" 2025-12-28 23:15:30 +01:00