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Author SHA1 Message Date
SY Wang
f577188f47
Toolchain: Replace "scripts/generate_cmake_options.sh" with "build_cp2k.sh" (#5080) 
Co-authored-by: HE Zilong <159878975+he-zilong@users.noreply.github.com>
 2026-04-26 12:40:37 +02:00
SY Wang
1d3eaad00e
Update documentation of building from source (#4881) 
Co-authored-by: Ole Schütt <ole@schuett.name>
 2026-02-28 17:38:26 +01:00
he-zilong
66befe4c16
Toolchain: remove some legacy mentions 2026-02-17 10:25:20 +01:00
Matt Thompson
1d2e12d9be
Add reference to make_cp2k.sh script in INSTALL.md 2026-01-20 13:16:14 +01:00
Ole Schütt
3c12c6fa2c Toolchain: Improve wording of final message 2025-12-28 15:02:56 +01:00
Ole Schütt
f4c5feac1b Update README.md and INSTALL.md 2025-12-27 17:45:13 +01:00
Ole Schütt
a53587514b Docs: Move content from INSTALL.md to manual and adopt to CMake 2025-12-18 17:44:29 +01:00
Gina Sitaraman
cb19969af3
Call out HIP support in CP2K docs 2025-12-08 21:14:37 +01:00
Hans Pabst
5fbb6783ca Updated real-valued diagonalization 
- Introduced cp_fm_error and avoided intermediate allocations.
- Query workspace for PDSYEVD via PDORMTR (workaround).
- Introduced __SCALAPACK_NO_WA (disable workaround/s).
- Cleanup workaround (cp_fm_syevd_base).
- Cleanup (cp_fm_cholesky.F).
 2025-10-15 12:32:50 +02:00
Hans Pabst
ede6ae9354 FFTW: removed distinction with MKL 
- Kept FFTW3_MKL for CMake to allow separate FFTW library (even if MKL is linked).
- Removed source code distinctions for FFTW3_MKL (-D__FFTW3_MKL).
- Removed code related to MKL 10.x (thread-safety).
- Enabled Guru interface for MKL as well.
- Updated INSTALL.md.
 2025-07-13 21:39:08 +02:00
Mathieu Taillefumier
36d1149e50 Add SIRIUS DFTD3 and DFTD4 support 
Signed-off-by: Mathieu Taillefumier <mathieu.taillefumier@free.fr>
 2025-07-08 12:55:13 +02:00
Matthias Krack
9c04d53876 Recover PEXSI support (with Spack) 2025-05-14 14:11:33 +02:00
Johann Potot.
133b8a226d
GFN2 (#4190) 
Co-authored-by: Johann Pototschnig <j.pototschnig@hzdr.de>
 2025-05-12 21:17:33 +02:00
Harald Forbert
1513aefda2 add ace support 2025-05-06 08:32:16 +02:00
Dorothea Golze
51f8a4b2a5
Interface for greenX library 2025-03-14 22:58:29 +01:00
Taillefumier Mathieu
cbdeaffe0e
Make GRPP an internal dependency 
Co-authored-by: Mathieu Taillefumier <mathieu.taillefumier@free.fr>
 2025-02-28 09:36:16 +01:00
Hans Pabst
35604309a7
more explicit upper triangular form (#3859) 
- Use invmat_symm if complete matrix desired.
- Renamed upper_to_full to uplo_to_full.
- Call invmat_symm instead of POTRx.
- Removed own_cfm_upper_to_full.
 2025-01-18 10:33:41 +01:00
Matthias Krack
285f2b439c Pretty 2025-01-08 19:14:12 +01:00
Matthias Krack
cf76ffd91e Update INSTALL.md 2025-01-08 19:14:12 +01:00
Rocco Meli
8512fd5998
DLA-Future complex eigensolvers 2024-12-17 15:09:03 +01:00
Stefano Battaglia
864413728c
Add TREXIO support 2024-12-06 12:26:02 +01:00
Christian S. Ahart
a1c7dd2a71
CP2K+SMEAGOL interface for electron transport with non-equilibrium Green’s functions 
Co-authored-by: Sergey Chulkov <schulkov@lincoln.ac.uk>
Co-authored-by: Clotilde Cucinotta <c.cucinotta@imperial.ac.uk>
 2024-10-21 11:05:08 +02:00
Hans Pabst
34ae921247
LIBXSMM: enabled for Darwin (#3677) 2024-09-13 15:59:40 +02:00
Hans Pabst
42d1e6b4da IFX: use __INTEL_LLVM_COMPILER instead of __MKL 
* Note: it is common to use MKL even for non-Intel compiler
 2024-08-16 15:02:23 +02:00
Matthias Krack
13b14fab7f
Merge redundant preprocessor flags __parallel and __SCALAPACK (#3579) 2024-07-26 13:41:55 +02:00
Johann Potot
d2c729fa63
adding optional D4 support (#3501) 
Co-authored-by: Johann Pototschnig <j.pototschnig@hzdr.de>
 2024-06-27 16:09:28 +02:00
Rocco Meli
bf66cd3cdd
Add H100 to supported architectures 2024-06-17 22:50:56 +02:00
jpoto
b5caabbe03
Add support for Nvidia A40 2024-05-28 14:53:06 +02:00
Hans Pabst
aa4adac34c
DBM: introduced OpenCL support (#3321) 2024-03-15 16:41:35 +01:00
Hans Pabst
4b070db377 Offload: support OpenCL 
* This work "short-cuts" supporting OpenCL by leveraging DBCSR's OpenCL backend to implement CP2K's Offload interface.
  - Future work (may be soon) can decide/settle where the actual glue code is hosted making the "OpenCL backend".
  - OpenCL is very close to CUDA (streams/queues, events, etc), however, an OpenCL backend accounts for differences.
  - Pointer arithmetic on the host using device pointers is not supported with OpenCL without additional effort.
  - OpenCL abstracts device memory being "cl_mem" structure and does not expose actual device pointers.
* Some functions on CP2K's Offload interface (once derived from DBCSR's ACC interface) remain "TODO".
* For the time being offload_runtime.h "disables" support for Grid and PW/FFTs
  - Defines for __NO_OFFLOAD_GRID and __NO_OFFLOAD_PW must be still given for the Fortran code.
* Some changes remove CUDA and HIP specific code-paths by relying on Offload runtime (e.g., offload_create_buffer).
* Some changes also address problematic code format (multi-line control-flow w/o curly braces/block, etc).
* Further updating INSTALL.md and white-listing/removing certain items are part of follow-up changes.
* Cleaned FLAG_EXCEPTIONS (tools/precommit/check_file_properties.py).
 2024-03-13 09:44:46 +01:00
Futaki Haduki
969d126fc6
Add support for DeePMD 2024-01-04 16:31:37 +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
Ole Schütt
0dfeee1108 Drop support for NDEBUG 2023-12-15 15:31:33 +01:00
Taillefumier Mathieu
49d82271f9
Offload: Add support for MI300 and unified memory 2023-12-15 13:37:16 +01:00
abussy
2b286a57fc Enabling calculations with ECPs (libgrpp library) 2023-12-11 14:21:29 +01:00
Rocco Meli
9e23118c5f
Fix FFTW3 from MKL usage 2023-11-15 14:23:30 +01:00
Ole Schütt
443130275c precommit: Wrap Markdown lines after 100 characters 2023-11-14 12:47:36 +01:00
Stefano Battaglia
cd366a4022
Long-range quantum computing (WF) in short-range DFT embedding (#2924) 2023-08-24 14:15:15 +02:00
Ole Schütt
35c80652c6 fm: Add experimental support for cuSOLVERMp 2023-07-14 21:18:08 +02:00
Matthias Krack
ba7248420c Add info for sourceable arch files and links to HowTos 2023-01-25 13:31:39 +01:00
Frederick Stein
81cb08f936 Make mpi_f08 opt-in 2023-01-10 19:14:22 +01:00
Frederick Stein
7234544265 Update installation instructions 2023-01-10 19:14:22 +01:00
Alfio Lazzaro
b888bd8a0a Update DBCSR 2022-12-28 23:13:47 +01:00
Frederick Stein
fc6d0f8eb5
Drop Support for MPI 2.0 (#2438) 
* Remove __MPI_VERSION flag

* Fix typo

* Fix compilation in serial mode and compilation of PT-Scotch

* Fix toolchain
 2022-12-08 14:20:11 +01:00
Ole Schütt
fcb0f647ee Add support for Torch which is needed by NequIP 2022-11-30 11:54:22 +01:00
Ole Schütt
786bc82ff9 precommit: Switch from markdownlint to mdformat 2022-11-06 16:15:27 +01:00
Taillefumier Mathieu
eb97e8d770
SIRIUS: Add support for libvdwxc 2022-09-06 17:28:07 +02:00
Alfio Lazzaro
f96081ff1d
Add Mi250 GPU support (#2255) 2022-08-29 14:41:03 +02:00
Alfio Lazzaro
316fbd5764 Remove Experimental HIP 2022-06-08 20:36:38 +02:00
Hans Pabst
745c77da22
ocl: removed installation warning about OpenCL backend (#2148) 
* Warning "Experimental" is outdated with respect to DBCSR.
* Improved spelling (minor).
 2022-06-07 08:22:24 +02:00