comp-chem/cp2k
1
0
Fork 0
mirror of https://github.com/cp2k/cp2k.git synced 2026-07-21 14:35:15 -04:00
Code Issues Projects Releases Packages Wiki Activity Actions
22887 commits 34 branches 26 tags 444 MiB
Commit graph

22887 commits

This branch
This branch
All branches
Author SHA1 Message Date
Ole Schütt
757bb76a80 Cut release version 2026.1 2026-01-06 10:31:20 +01:00
Matthias Krack
5e54ba2094 Remove unnecessary CG optimizer input section 2026-01-05 18:02:27 +01:00
Matthias Krack
33847a9122 Fix issues from #4632 2026-01-05 18:02:27 +01:00
Matthias Krack
6ac42b5082 Fix for tests failing with OpenMPI 
By contrast to MPICH, OpenMPI returns no valid value for the MPI_TAG_UB attribute.
As a workaround the minimum value for the upper bound of 32767 guaranteed by the MPI standard is used.
 2026-01-05 13:54:58 +01:00
Matthias Krack
d26d4aaf2b Add Spack tester for 4 MPI ranks and 2 OpenMP threads 2026-01-05 10:33:25 +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
ec136938e7 CMake: Remove defunct option CP2K_USE_STATIC_BLAS 2026-01-04 21:57:54 +01:00
Matthias Krack
d6a688d249 Use command line flag to set CP2K_DATA_DIR 2026-01-03 22:09:57 +01:00
Matthias Krack
86f2eaf404 Remove hard-set CP2K_DATA_DIR in do_regtest.py (#4659) 2026-01-03 22:09:57 +01:00
Ole Schütt
59cf93c597 Fix C-levelshift.inp with 4 ranks 2026-01-02 23:39:35 +01:00
Ole Schütt
8fb51244e9 Adjust tolerance of CO_xastpxfh_150Ry.inp 2026-01-02 23:39:35 +01:00
Ole Schütt
299f0f2030 Toolchain: Build DBCSR with libxsmm 2026-01-02 20:54:24 +01:00
Ole Schütt
4e4045cf90 Fix slow tests 2026-01-02 17:36:45 +01:00
Ole Schütt
ea09ec711c Conventions: Add suppressions for tblite 2026-01-02 17:36:45 +01:00
Ole Schütt
ac5e2791ec Docker: Plot total times of benchmarks 2026-01-02 13:37:07 +01:00
Ole Schütt
0542fe1253 Docker: Fix Ubuntu based tests 2026-01-02 13:37:07 +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
ca6acaeee7 Docker: Re-enable --keepalive and --flagslow 2026-01-01 22:31:26 +01:00
Ole Schütt
8455e73121 Toolchain: Download all packages from cp2k.org 2026-01-01 22:31:26 +01:00
Ole Schütt
34d1091965 Toolchain: Remove libgrpp as it's now part of CP2K 2026-01-01 22:31:26 +01:00
Ole Schütt
3cf2332049 Add Spack OpenMPI tester to CI 2026-01-01 18:20:47 +01:00
Ole Schütt
1296fc9c28 update to 2026 2026-01-01 16:06:41 +01:00
Matthias Krack
339af6c9b5 Ensure consistency with generator script 2025-12-31 21:54:55 +01:00
Matthias Krack
12f2d868d1 Add Spack OpenMPI tester 2025-12-31 21:54:55 +01:00
Ole Schütt
ae67b7efe0 Various little tweaks 2025-12-31 17:51:34 +01:00
Matthias Krack
b13274d47d Add patch for Spack/CMake build of greenX library 2025-12-30 22:31:56 +01:00
Matthias Krack
b7374a062a Add library path for MiMiC (MCL) 2025-12-30 21:39:06 +01:00
Matthias Krack
33f1a4553a Add local Spack package file for MiMiC (MCL) 2025-12-30 21:39:06 +01:00
Matthias Krack
ca7092adcb ACE: 2023.11.25.fix2 -> 2025.12.4 2025-12-29 21:51:07 +01:00
Matthias Krack
b48505711d ACE: 2023.11.25.fix2 -> 2025.12.4 2025-12-29 21:51:07 +01:00
Ole Schütt
7f1b8e30e7 MiMiC: Fix builds and conventions" 2025-12-28 23:15:30 +01:00
Ole Schütt
3c12c6fa2c Toolchain: Improve wording of final message 2025-12-28 15:02:56 +01:00
Dmitry Ryndyk
d60f360160 NEGF: restart files for electrode Hamiltonian and overlap matrices. 2025-12-28 15:01:36 +01:00
antalik
ee2a10ba22
Add interface to the MiMiC framework for multiscale simulations 2025-12-28 15:00:33 +01:00
Growl1234
09db961365 Fix HDF5 installation path detection 
The command `cut -d: -f2` results in a leading space in the output path, such as "` /opt/hdf5`" instead of `/opt/hdf5`. This causes CMake to fail in locating the HDF5 path, reporting the error: "`Could NOT find HDF5 (missing: HDF5_LIBRARIES HDF5_INCLUDE_DIRS C Fortran) (found version "")`". Alternatively, replacing `cut -d: -f2` with `awk '{print $3}'` can avoid the problem.
 2025-12-28 14:05:11 +01:00
Ole Schütt
f4c5feac1b Update README.md and INSTALL.md 2025-12-27 17:45:13 +01:00
Ole Schütt
f0e047f783 Docs: Emphasis links to tech section in build-from-source.md 2025-12-27 17:45:13 +01:00
Ole Schütt
d710185059 Docker: Cleanup after Makefile removal 2025-12-27 17:45:13 +01:00
Ole Schütt
00026b9b8e Toolchain: Remove generate_arch_files.sh and update help texts 2025-12-27 17:45:13 +01:00
Ole Schütt
2c79fd46c4 Remove arch directory 2025-12-27 17:45:13 +01:00
Juerg Hutter
1971565b89
PP optimization: Reference can be also a PP (#4635) 2025-12-27 16:51:21 +01:00
Shridhar Shanbhag
e5ce795793
Implementation of moments for k-point calculations 2025-12-27 13:23:28 +01:00
Matthias Krack
c23c79bdb8 Install xpmem library with Spack 2025-12-26 16:32:53 +01:00
Matthias Krack
6cdbf22566 Update of library versions for Spack build 
- deepmdkit: 3.1.0 -> 3.1.2
- elpa: 2025.01.001 -> 2025.06.001
- libint: 2.9.0 -> 2.11.1
- py-torch: 2.7 -> 2.9.0
- sirius: 7.7.0 -> 7.9.0
 2025-12-26 16:32:53 +01:00
Matthias Krack
803cd0e069 Split long code line 2025-12-26 16:32:53 +01:00
Matthias Krack
3ecab328bf Remove unneeded file copy 2025-12-26 16:32:53 +01:00
Matthias Krack
2fd388b732 Add local Spack recipe for DBCSR and update library versions 
- This fixes the Spack ssmp build for DBCSR
- DBCSR 2.8.0 -> 2.9.1
- MPICH 4.3.0 -> 4.3.2
- OpenMPI 5.0.8 -> 5.0.9
- OpenBLAS 0.3.29 -> 0.3.30
 2025-12-26 16:32:53 +01:00
Matthias Krack
0c2c573e9a Remove local spack recipe for PEXSI 2025-12-26 16:32:53 +01:00
Matthias Krack
e1f45583bb Spack packages 2025.07.0 -> 2025.11.0 2025-12-26 16:32:53 +01:00
Matthias Krack
a795472a78 Spack 1.0.0 -> 1.1.0 2025-12-26 16:32:53 +01:00