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
23779 commits 34 branches 26 tags 444 MiB
Commit graph

42 commits

Author SHA1 Message Date
Matthias Krack
b7af1c16c0
Simplify spack recipe for libfci (#5562) 2026-07-09 16:58:20 +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
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
SY Wang
7fec14f9c5
Fix MKL target selection for Intel-threaded BLAS (#5418) 2026-06-22 12:06:37 +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
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
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
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
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
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
Ole Schütt
1296fc9c28 update to 2026 2026-01-01 16:06:41 +01:00
antalik
ee2a10ba22
Add interface to the MiMiC framework for multiscale simulations 2025-12-28 15:00:33 +01:00
Taillefumier Mathieu
388ddf7259
Fix typo in vdw functional name and various CMake issues 2025-12-19 11:31:12 +01:00
Hans Pabst
8eacfa5fd3 LIBXSMM: support BUILD_SHARED_LIBS 
- Fixes BUILD_SHARED_LIBS with LIBXSMM linked statically to CP2K and DBCSR.
- Note: Spack based builds rely on BUILD_SHARED_LIBS by default.
 2025-08-11 13:47:05 +02:00
Matthias Krack
fa86054c23 Add custom (local) Spack recipe for ACE 2025-05-12 16:25:17 +02:00
Matthias Krack
902069b0de Add GMP library path for GreenX 2025-04-29 19:08:18 +02:00
Hans Pabst
f7349aacbe
CMake: introduced default CP2K_SCALAPACK_VENDOR=auto (#3995) 
- Let ScaLAPACK correspond to CP2K_BLAS_VENDOR (auto).
- set(CP2K_SCALAPACK_FOUND yes) for libsci (HPE).

Other
- Link-list regularly contains empty items (BLAS/SCALAPACK).
- Format/cleanup.
 2025-02-17 11:36:21 +01:00
Hans Pabst
f44c785477
cmake: missing link-directory for libxsmm (#3983) 2025-02-14 16:44:07 +01:00
Mathieu Taillefumier
fb5591eb30 [cmake] Add grpp and trexio dependencies 2025-02-05 12:32:56 +01:00
Rocco Meli
a2ea924e12
Cleanup LibXC handling in CMake 2025-01-31 15:55:53 +01:00
Rocco Meli
4e1a1e240b
Add CMake support for libsmeagol 2025-01-29 17:56:23 +01:00
Ole Schütt
66f2d5c54d CMake: Remove support for QUIP and PEXSI 2025-01-19 09:33:31 +01:00
Rocco Meli
343e2d28e9
Enable COSMA, ELPA, libVORI, PLUMED, SIRIUS, SPLA in CMake + Spack CI build 2025-01-17 16:44:50 +01:00
Rui Chen
c45b482fc3
build: patch to support libxc 7 2025-01-01 13:13:22 +01:00
Ole Schütt
fc6cf0ff43 update to 2025 2025-01-01 12:19:24 +01:00
Johann Potot.
7b9fbda797
CMake: Add support for cuSOLVERMp 2024-11-19 12:04:50 +01:00
Susi Lehtola
6025bbe461 CMake should not check for libxcf90 since only libxcf03 is used. 2024-10-13 13:39:44 +02:00
Johann Potot.
98eb17cd68
CMake: look for different scalapack names under linux 2024-08-12 12:42:57 +02:00
Rocco Meli
9dcc6b6f27
Docs: Add page for getting started with CMake 2024-07-02 21:35:24 +02:00
Cristian Le
bc51660984 Use upstream spglib interface 
Signed-off-by: Cristian Le <cristian.le@mpsd.mpg.de>
 2024-03-28 15:36:07 +01:00
Ole Schütt
b4a17a59ed update to 2024 2024-01-01 21:47:48 +01:00
Rocco Meli
6ed950b3e6
Add experimental support for DLA-Future eigensolver 
Co-authored-by: Mikael Simberg <mikael.simberg@iki.fi>
 2023-12-18 20:42:36 +01:00
Taillefumier Mathieu
3302655999
Use MKL implementation of fftw3 by default when mkl is found 2023-10-24 20:39:01 +02:00
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