mirror of
https://github.com/cp2k/cp2k.git
synced 2026-07-21 14:35:15 -04:00
Cmake improvements
This commit is contained in:
Taillefumier Mathieu
GitHub
parent
bbe71a2287
commit
851a0f1ab1
16 changed files with 366 additions and 5800 deletions
92
.gitignore
vendored
92
.gitignore
vendored
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@ -16,7 +16,7 @@
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# allow folks to create a .clang-format to hide their personal style settings
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.clang-format
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# Created by https://www.gitignore.io/api/python,fortran,c,c++,cuda,emacs,vim
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# Created by https://www.gitignore.io/api/python,fortran,c,c++,cuda,emacs,vim,cmake
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### C ###
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# Prerequisites
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@ -91,6 +91,23 @@ dkms.conf
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# Executables
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### CMake ###
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CMakeLists.txt.user
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CMakeCache.txt
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CMakeFiles
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CMakeScripts
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Testing
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Makefile
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cmake_install.cmake
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install_manifest.txt
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compile_commands.json
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CTestTestfile.cmake
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_deps
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### CMake Patch ###
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# External projects
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*-prefix/
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### CUDA ###
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*.i
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*.ii
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@ -146,6 +163,10 @@ flycheck_*.el
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# directory configuration
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.dir-locals.el
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# network security
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/network-security.data
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### Fortran ###
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# Prerequisites
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@ -182,6 +203,7 @@ parts/
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sdist/
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var/
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wheels/
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share/python-wheels/
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*.egg-info/
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.installed.cfg
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*.egg
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@ -207,8 +229,10 @@ htmlcov/
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nosetests.xml
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coverage.xml
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*.cover
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*.py,cover
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.hypothesis/
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.pytest_cache/
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cover/
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# Translations
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*.mo
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@ -218,6 +242,7 @@ coverage.xml
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*.log
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local_settings.py
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db.sqlite3
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db.sqlite3-journal
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# Flask stuff:
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instance/
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@ -230,6 +255,7 @@ instance/
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docs/_build/
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# PyBuilder
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.pybuilder/
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target/
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# Jupyter Notebook
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@ -240,10 +266,38 @@ profile_default/
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ipython_config.py
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# pyenv
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.python-version
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# For a library or package, you might want to ignore these files since the code is
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# intended to run in multiple environments; otherwise, check them in:
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# .python-version
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# celery beat schedule file
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# pipenv
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# According to pypa/pipenv#598, it is recommended to include Pipfile.lock in version control.
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# However, in case of collaboration, if having platform-specific dependencies or dependencies
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# having no cross-platform support, pipenv may install dependencies that don't work, or not
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# install all needed dependencies.
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#Pipfile.lock
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# poetry
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# Similar to Pipfile.lock, it is generally recommended to include poetry.lock in version control.
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# This is especially recommended for binary packages to ensure reproducibility, and is more
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# commonly ignored for libraries.
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# https://python-poetry.org/docs/basic-usage/#commit-your-poetrylock-file-to-version-control
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#poetry.lock
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# pdm
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# Similar to Pipfile.lock, it is generally recommended to include pdm.lock in version control.
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#pdm.lock
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# pdm stores project-wide configurations in .pdm.toml, but it is recommended to not include it
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# in version control.
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# https://pdm.fming.dev/#use-with-ide
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.pdm.toml
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# PEP 582; used by e.g. github.com/David-OConnor/pyflow and github.com/pdm-project/pdm
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__pypackages__/
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# Celery stuff
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celerybeat-schedule
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celerybeat.pid
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# SageMath parsed files
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*.sage.py
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@ -272,24 +326,26 @@ venv.bak/
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.dmypy.json
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dmypy.json
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### Python Patch ###
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.venv/
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# Pyre type checker
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.pyre/
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### Python.VirtualEnv Stack ###
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# Virtualenv
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# http://iamzed.com/2009/05/07/a-primer-on-virtualenv/
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[Bb]in
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[Ii]nclude
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[Ll]ib
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[Ll]ib64
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[Ll]ocal
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[Ss]cripts
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pyvenv.cfg
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pip-selfcheck.json
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# pytype static type analyzer
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.pytype/
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# Cython debug symbols
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cython_debug/
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# PyCharm
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# JetBrains specific template is maintained in a separate JetBrains.gitignore that can
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# be found at https://github.com/github/gitignore/blob/main/Global/JetBrains.gitignore
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# and can be added to the global gitignore or merged into this file. For a more nuclear
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# option (not recommended) you can uncomment the following to ignore the entire idea folder.
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#.idea/
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### Vim ###
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# Swap
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[._]*.s[a-v][a-z]
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!*.svg # comment out if you don't need vector files
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[._]*.sw[a-p]
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[._]s[a-rt-v][a-z]
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[._]ss[a-gi-z]
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@ -297,6 +353,7 @@ pip-selfcheck.json
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# Session
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Session.vim
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Sessionx.vim
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# Temporary
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.netrwhist
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@ -305,5 +362,4 @@ tags
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# Persistent undo
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[._]*.un~
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# End of https://www.gitignore.io/api/python,fortran,c,c++,cuda,emacs,vim
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# End of https://www.gitignore.io/api/python,fortran,c,c++,cuda,emacs,vim,cmake
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101
CMakeLists.txt
101
CMakeLists.txt
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@ -52,8 +52,8 @@ if(GIT_DESC)
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string(REGEX REPLACE "^([0-9\\-]+) .*" "\\1" VERSION_DATE
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"${GIT_COMMIT_DATE}")
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else()
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set(VERSION_MAJOR 21)
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set(VERSION_MINOR 10)
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set(VERSION_MAJOR 22)
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set(VERSION_MINOR 11)
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set(VERSION_PATCH 00)
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endif()
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@ -101,7 +101,8 @@ endforeach()
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# OPTIONS
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option(CMAKE_POSITION_INDEPENDENT_CODE "Enable position independent code" ON)
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option(CP2K_DEBUG_MODE "Enable several additional options for debugging cp2k."
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OFF)
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option(CP2K_USE_SIRIUS "Enable plane wave dft calculations with sirius" OFF)
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option(CP2K_USE_FFTW3 "Use fftw3 for the calculating fast fourier transforms"
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ON)
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@ -114,21 +115,20 @@ option(CP2K_USE_VORI "Enable libvori support" OFF)
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option(CP2K_USE_PEXSI "Enable pexsi support" OFF)
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option(CP2K_USE_QUIP "Enable quip support" OFF)
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option(CP2K_USE_SPGLIB "Enable spglib support" ON)
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option(CP2K_USE_LIBXC "Enable libxc support" ON)
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option(CP2K_USE_STATIC_BLAS "Link against static version of BLAS/LAPACK" OFF)
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option(CP2K_USE_SPLA
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"Use SPLA offloading gemm feature to the GPU if it is beneficial. " OFF)
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option(CP2K_USE_METIS "enable metis library support" OFF)
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option(CP2K_USE_LIBXSMM "Use libxsmm for small gemms (supports x86 platforms)"
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ON)
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cmake_dependent_option(CP2K_ENABLE_ELPA_OPENMP_SUPPORT
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"Enable elpa openmp support" OFF "CP2K_USE_ELPA" OFF)
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cmake_dependent_option(CP2K_ENABLE_FFTW3_OPENMP_SUPPORT
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"Enable FFTW openmp support" ON "CP2K_USE_FFTW3" OFF)
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cmake_dependent_option(CP2K_ENABLE_FFTW3_THREADS_SUPPORT
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"Enable FFTW THREADS support" OFF "CP2K_USE_FFTW3" OFF)
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set(CP2K_SCALAPACK_VENDOR_LIST "MKL" "SCI" "GENERIC")
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set(CP2K_SCALAPACK_VENDOR
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@ -168,9 +168,6 @@ set_property(
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CACHE CP2K_WITH_GPU PROPERTY STRINGS ${CP2K_SUPPORTED_CUDA_ARCHITECTURES}
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${CP2K_SUPPORTED_HIP_ARCHITECTURES})
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option(CP2K_DEBUG_MODE OFF
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"Enable several additional options for debugging cp2k.")
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set(CP2K_USE_ACCEL
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"NONE"
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CACHE STRING "Set hardware acceleartion support: CUDA, HIP")
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@ -189,14 +186,13 @@ cmake_dependent_option(
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#
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# ##############################################################################
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cmake_dependent_option(CP2K_DEBUG_MODE OFF "Enable CP2K debug options"
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"NOT CP2K_USE_ACCEL MATCHES \"NONE\" " OFF)
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cmake_dependent_option(
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CP2K_DISABLE_GRID_GPU
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OFF
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"disable the hardware accelerated backend for grid related functions. It is only effective when general gpu support is enabled."
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"CP2K_DEBUG_MODE"
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OFF)
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cmake_dependent_option(
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CP2K_DISABLE_PW_GPU
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OFF
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@ -213,15 +209,13 @@ cmake_dependent_option(
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CP2K_DBCSR_CPU_ONLY "Use DBCSR compiled without GPU support." OFF
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"CP2K_DEBUG_MODE" OFF)
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set(CMAKE_POSITION_INDEPENDENT_CODE ${CP2K_SET_POSITION_INDEPENDENT_CODE})
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find_package(PkgConfig)
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# =================================== Python this module looks preferably for
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# version 3 of Python. If not found, version 2 is searched. In CMake 3.15, if a
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# python virtual environment is activated, it will search the virtual
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# environment for a python interpreter before searching elsewhere in the system.
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# In CMake <3.15, the system is searched before the virtual environment.
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# Python
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#
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# this module looks preferably for version 3 of Python. If not found, version 2
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# is searched. In CMake 3.15, if a python virtual environment is activated, it
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# will search the virtual environment for a python interpreter before searching
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# elsewhere in the system. In CMake <3.15, the system is searched before the
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# virtual environment.
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if(NOT Python_EXECUTABLE)
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# If the python interpreter isn't specified as a command line option, look for
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@ -254,9 +248,8 @@ add_custom_target(
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-DGIT_HASH_CACHE=${GIT_HASH_CACHE} -P ${CURRENT_LIST_DIR}/CheckGit.cmake
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BYPRODUCTS ${post_configure_file})
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# =================================== MPI
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# MPI
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# if (CP2K_USE_MPI)
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get_property(REQUIRED_MPI_COMPONENTS GLOBAL PROPERTY ENABLED_LANGUAGES)
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list(REMOVE_ITEM REQUIRED_MPI_COMPONENTS CUDA) # CUDA does not have an MPI
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# component
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@ -285,10 +278,11 @@ if("${MPI_Fortran_LIBRARY_VERSION_STRING}" MATCHES "Open MPI v2.1"
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" Please use a newer version of OpenMPI or switch to MPICH if you plan on using MPI-RMA."
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)
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endif()
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# endif () =================================== BLAS & LAPACK, PkgConfig
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# BLAS & LAPACK, PkgConfig
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find_package(Lapack REQUIRED) # also calls find_package(BLAS)
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# =================================== SMM (Small Matrix-Matrix multiplication)
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# SMM (Small Matrix-Matrix multiplication)
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if(CP2K_USE_LIBXSMM)
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find_package(LibXSMM REQUIRED)
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message(STATUS "-- Using libxsmm for Small Matrix Multiplication")
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@ -298,9 +292,7 @@ endif()
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# turn it off
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find_package(SCALAPACK REQUIRED)
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# ================================== CUDA / ROCM easy for cuda a moving target
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# for hip
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# ======================================
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# CUDA / ROCM easy for cuda a moving target for hip
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if((CP2K_USE_ACCEL MATCHES CUDA) OR (CP2K_USE_ACCEL MATCHES HIP))
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set(CP2K_GPU_ARCH_NUMBER_K20X 35)
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@ -357,7 +349,7 @@ if(CP2K_USE_ACCEL MATCHES "CUDA")
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endif()
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set(CP2K_USE_CUDA ON)
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message(STATUS "-- CUDA compiler and libraries found")
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message(STATUS ``"-- CUDA compiler and libraries found")
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elseif(CP2K_USE_ACCEL MATCHES "HIP")
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enable_language(HIP)
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# Find hip
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@ -397,7 +389,7 @@ if(CP2K_USE_LIBXC)
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endif()
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if(CP2K_USE_COSMA)
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find_package(cosma REQUIRED)
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find_package(cosma REQUIRED HINTS "${COSMA_ROOT}" "$ENV(COSMA_ROOT)")
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get_target_property(COSMA_INCLUDE_DIRS cosma::cosma
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INTERFACE_INCLUDE_DIRECTORIES)
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if(NOT COSMA_INCLUDE_DIRS)
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@ -406,10 +398,11 @@ if(CP2K_USE_COSMA)
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# check that cosma::cosma_pxgemm and cosma::cosma_prefixed_pxgemm exist
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if(NOT TARGET cosma::cosma_pxgemm OR NOT TARGET cosma::cosma_prefixed_pxgemm)
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message(ERROR " COSMA needs tor be build with scalapack offloading support")
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message(ERROR_ERROR
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" COSMA needs tor be build with scalapack offloading support")
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message(
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FATAL
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" COSTA_SCALAPACK and COSMA_SCALAPACK should probably be set properly")
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FATAL_ERROR
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" COSTA_SCALAPACK and COSMA_SCALAPACK should probably be set properly")
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endif()
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endif()
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@ -417,28 +410,44 @@ if(CP2K_USE_VORI)
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find_package(LibVORI REQUIRED)
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endif()
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# =================================== CP2K_FFTW3
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# ===========================================
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# FFTW3
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if(CP2K_USE_FFTW3)
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find_package(Fftw REQUIRED)
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if(CP2K_ENABLE_FFTW3_THREADS_SUPPORT AND CP2K_ENABLE_FFTW3_OPENMP_SUPPORT)
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message(
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FATAL_ERROR
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"Fftw3 threads and openmp supports can not be used at the same time")
|
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endif()
|
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|
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if((CP2K_ENABLE_FFTW3_THREADS_SUPPORT) AND (NOT TARGET
|
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CP2K_FFTW3::fftw3_threads))
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message(
|
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FATAL_ERROR
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"fftw3 was compiled without multithreading support (--enable-threads option in fftw build system)."
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)
|
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endif()
|
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|
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if((CP2K_ENABLE_FFTW3_OPENMP_SUPPORT) AND (NOT TARGET CP2K_FFTW3::fftw3_omp))
|
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message(
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FATAL_ERROR
|
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"fftw3 was compiled without openmp support (--enable-openmp option in fftw build system)."
|
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)
|
||||
endif()
|
||||
endif()
|
||||
|
||||
# ==================================== QUIP
|
||||
# ===========================================
|
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# QUIP
|
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if(CP2K_USE_QUIP)
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find_package(Quip REQUIRED)
|
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endif()
|
||||
|
||||
# ==================================== libint
|
||||
# =========================================
|
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# libint
|
||||
|
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if(CP2K_USE_LIBINT2)
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find_package(Libint2 REQUIRED)
|
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endif()
|
||||
|
||||
# ==================================== spglib
|
||||
# =========================================
|
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# spglib
|
||||
|
||||
if(CP2K_USE_SPGLIB)
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find_package(LibSPG REQUIRED)
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|
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@ -455,13 +464,12 @@ if(CP2K_USE_SPLA)
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if(NOT SPLA_GPU_BACKEND AND CP2K_USE_GEMM_OFFLOADING)
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set(CP2K_USE_GEMM_OFFLOADING OFF)
|
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message(
|
||||
ERROR
|
||||
"SPLA should be compiled with GPU support if the gemm offloading is requested. Use -DCP2K_USE_GEMM_OFFLOADING=OFF othrwise"
|
||||
FATAL_ERROR
|
||||
"SPLA should be compiled with GPU support if the gemm offloading is requested. Use -DCP2K_USE_GEMM_OFFLOADING=OFF otherwise"
|
||||
)
|
||||
endif()
|
||||
endif()
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# =================================== SIRIUS
|
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# ==========================================
|
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# SIRIUS
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|
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if(CP2K_USE_SIRIUS)
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find_package(sirius REQUIRED)
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@ -493,7 +501,6 @@ if(CP2K_USE_PLUMED)
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find_package(Plumed REQUIRED)
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endif()
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|
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# =================================================================================================
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||||
# OPTION HANDLING
|
||||
|
||||
# make sure that the default build type is RELEASE
|
||||
|
|
|
|||
|
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@ -13,7 +13,6 @@ include(FindPackageHandleStandardArgs)
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include(cp2k_utils)
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cp2k_set_default_paths(FFTW3 "Fftw")
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||||
|
||||
# Check if we can use PkgConfig
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find_package(PkgConfig)
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||||
|
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@ -27,13 +26,19 @@ endif()
|
|||
|
||||
foreach(_lib fftw3 fftw3f fftw3l fftw3q)
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||||
if(NOT CP2K_${__lib_up}_FOUND)
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cp2k_find_libraries("${__lib_up}" ${_lib})
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set(CP2K_${__lib_up}_PREFIX "${CP2k_FFTW3_PREFIX}")
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cp2k_find_libraries("${__lib_up}" "${_lib}")
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unset(CP2K_${__lib_up}_PREFIX CACHE)
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||||
endif()
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||||
|
||||
# OMP variant
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foreach(_subtype "mpi" "omp" "threads")
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string(TOUPPER "${_lib}_${_subtype}" _sub_lib)
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cp2k_find_libraries("${_sub_lib}" ${_lib}_${_subtype})
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||||
|
||||
# yeah not super deep
|
||||
set(CP2K_${_sub_lib}_PREFIX "${CP2K_FFTW3_PREFIX}")
|
||||
cp2k_find_libraries("${_sub_lib}" "${_lib}_${_subtype}")
|
||||
unset(CP2K_${_sub_lib}_PREFIX CACHE)
|
||||
endforeach()
|
||||
endforeach()
|
||||
|
||||
|
|
|
|||
|
|
@ -17,9 +17,9 @@ if(PKG_CONFIG_FOUND)
|
|||
REQUIRED
|
||||
IMPORTED_TARGET
|
||||
GLOBAL
|
||||
libxc>=${LibXC_FIND_VERSION}
|
||||
libxcf90
|
||||
libxcf03
|
||||
libxcf90)
|
||||
libxc>=${LibXC_FIND_VERSION})
|
||||
endif()
|
||||
|
||||
if(NOT CP2K_LIBXC_FOUND)
|
||||
|
|
@ -41,27 +41,18 @@ else()
|
|||
find_package_handle_standard_args(LibXC DEFAULT_MSG CP2K_LIBXC_FOUND
|
||||
CP2K_LIBXC_LINK_LIBRARIES)
|
||||
endif()
|
||||
if(CP2K_LIBXC_FOUND AND NOT TARGET CP2K_CP2K_Libxc::xc)
|
||||
add_library(CP2K_Libxc::xc INTERFACE IMPORTED)
|
||||
if(CP2K_LIBXC_FOUND)
|
||||
if(NOT TARGET CP2K_CP2K_Libxc::xc)
|
||||
add_library(CP2K_Libxc::xc INTERFACE IMPORTED)
|
||||
endif()
|
||||
|
||||
if(LIBXC_INCLUDE_DIRS)
|
||||
set_target_properties(
|
||||
CP2K_Libxc::xc
|
||||
PROPERTIES INTERFACE_INCLUDE_DIRECTORIES "${CP2K_LIBXC_INCLUDE_DIRS}"
|
||||
INTERFACE_LINK_LIBRARIES "${CP2K_LIBXC_LINK_LIBRARIES}")
|
||||
else()
|
||||
set_target_properties(CP2K_Libxc::xc PROPERTIES INTERFACE_LINK_LIBRARIES
|
||||
"${CP2K_LIBXC_LIBRARIES}")
|
||||
CP2K_Libxc::xc PROPERTIES INTERFACE_INCLUDE_DIRECTORIES
|
||||
"${CP2K_LIBXC_INCLUDE_DIRS}")
|
||||
endif()
|
||||
add_library(CP2K_Libxc::xcf90 INTERFACE IMPORTED)
|
||||
set_target_properties(
|
||||
CP2K_Libxc::xcf90 PROPERTIES INTERFACE_LINK_LIBRARIES
|
||||
"${CP2K_LIBXCF90_LINK_LIBRARIES}")
|
||||
add_library(CP2K_Libxc::xcf03 INTERFACE IMPORTED)
|
||||
set_target_properties(
|
||||
CP2K_Libxc::xcf03 PROPERTIES INTERFACE_LINK_LIBRARIES
|
||||
"${CP2K_LIBXCF03_LINK_LIBRARIES}")
|
||||
target_link_libraries(CP2K_Libxc::xc INTERFACE ${CP2K_LIBXC_LINK_LIBRARIES})
|
||||
endif()
|
||||
|
||||
mark_as_advanced(
|
||||
CP2K_LIBXC_FOUND CP2K_LIBXC_LINK_LIBRARIES CP2K_LIBXC_INCLUDE_DIRS
|
||||
CP2K_LIBXCF03_LINK_LIBRARIES CP2K_LIBXCF90_LINK_LIBRARIES)
|
||||
mark_as_advanced(CP2K_LIBXC_FOUND CP2K_LIBXC_LINK_LIBRARIES
|
||||
CP2K_LIBXC_INCLUDE_DIRS)
|
||||
|
|
|
|||
|
|
@ -17,7 +17,7 @@ find_package(PkgConfig)
|
|||
cp2k_set_default_paths(OPENBLAS "OpenBLAS")
|
||||
|
||||
if(PKG_CONFIG_FOUND)
|
||||
pkg_check_modules(CP2K_OPENBLAS openblas)
|
||||
pkg_check_modules(CP2K_OPENBLAS IMPORTED_TARGET GLOBAL openblas)
|
||||
endif()
|
||||
|
||||
# try the openblas module of openblas library Maybe we are lucky it is installed
|
||||
|
|
|
|||
|
|
@ -16,8 +16,18 @@ find_package(ptscotch)
|
|||
|
||||
cp2k_set_default_paths(PEXSI "PEXSI")
|
||||
|
||||
cp2k_find_libraries(PEXSI pexsi)
|
||||
cp2k_include_dirs(PEXSI "pexsi.h pexsi/pexsi.h")
|
||||
cp2k_find_libraries(PEXSI "pexsi")
|
||||
cp2k_include_dirs(PEXSI "pexsi.hpp")
|
||||
|
||||
find_file(CP2K_PEXSI_MOD_FILE NAMES "f_ppexsi_interface.mod" PATCHS
|
||||
"${CP2K_PEXSI_PREFIX}/include")
|
||||
|
||||
if(NOT CP2K_PEXSI_MOD_FILE)
|
||||
message(
|
||||
FATAL_ERROR
|
||||
"The pexsi library needs to be compiled with fortran support. Either recompile pexsi or disable it."
|
||||
)
|
||||
endif()
|
||||
|
||||
find_package_handle_standard_args(PEXSI DEFAULT_MSG CP2K_PEXSI_INCLUDE_DIRS
|
||||
CP2K_PEXSI_LINK_LIBRARIES)
|
||||
|
|
|
|||
|
|
@ -18,15 +18,14 @@ cp2k_set_default_paths(PLUMED "Plumed")
|
|||
# First try with pkg
|
||||
if(PKG_CONFIG_FOUND)
|
||||
# plumed has a pkg-config module
|
||||
pkg_check_module(CP2K_PLUMED IMPORTED_TARGET GLOBAL "plumed")
|
||||
pkg_check_module(CP2K_PLUMED IMPORTED_TARGET GLOBAL plumed plumedInternals)
|
||||
endif()
|
||||
|
||||
if(NOT ${CP2K_PLUMED_FOUND})
|
||||
cp2k_find_libraries(PLUMED "plumed")
|
||||
cp2k_include_dirs(PLUMED "plumed.h plumed/plumed.h")
|
||||
endif()
|
||||
|
||||
cp2k_include_dirs(PLUMED "plumed.h plumed/plumed.h")
|
||||
|
||||
if(CP2K_PLUMED_INCLUDE_DIRS)
|
||||
find_package_handle_standard_args(Plumed DEFAULT_MSG CP2K_PLUMED_INCLUDE_DIRS
|
||||
CP2K_PLUMED_LINK_LIBRARIES)
|
||||
|
|
@ -35,8 +34,10 @@ else()
|
|||
CP2K_PLUMED_LINK_LIBRARIES)
|
||||
endif()
|
||||
|
||||
if(CP2K_PLUMED_FOUND AND NOT TARGET CP2K_plumed::plumed)
|
||||
add_library(CP2K_plumed::plumed INTERFACE IMPORTED)
|
||||
if(CP2K_PLUMED_FOUND)
|
||||
if(NOT TARGET CP2K_plumed::plumed)
|
||||
add_library(CP2K_plumed::plumed INTERFACE IMPORTED)
|
||||
endif()
|
||||
set_target_properties(
|
||||
CP2K_plumed::plumed
|
||||
PROPERTIES INTERFACE_INCLUDE_DIRECTORIES "${CP2K_PLUMED_INCLUDE_DIRS}"
|
||||
|
|
|
|||
|
|
@ -25,7 +25,7 @@ if(CP2K_SCALAPACK_VENDOR STREQUAL "GENERIC")
|
|||
message(" ")
|
||||
message(
|
||||
WARNING
|
||||
"You may want to use mkl implementation of scalapack. To do this add -DSCALAPACK_VENDOR=MKL to the cmake command line"
|
||||
"You may want to use mkl implementation of scalapack. To do this add -DCP2K_SCALAPACK_VENDOR=MKL to the cmake command line"
|
||||
)
|
||||
endif()
|
||||
|
||||
|
|
@ -36,7 +36,7 @@ if(CP2K_SCALAPACK_VENDOR STREQUAL "GENERIC")
|
|||
message(" ")
|
||||
message(
|
||||
WARNING
|
||||
"You may want to use Cray implementation of scalapack. To do this add -DSCALAPACK_VENDOR=SCI to the cmake command line"
|
||||
"You may want to use Cray implementation of scalapack. To do this add -DCP2K_SCALAPACK_VENDOR=SCI to the cmake command line"
|
||||
)
|
||||
message(" ")
|
||||
message(" ")
|
||||
|
|
|
|||
|
|
@ -14,7 +14,7 @@ include(cp2k_utils)
|
|||
|
||||
find_package(PkgConfig)
|
||||
cp2k_set_default_paths(SUPERLU "SuperLU")
|
||||
pkg_search_module(CP2K_SUPERLU IMPORTED_TARGET GLOBAL "superlu superlu_dist")
|
||||
pkg_search_module(CP2K_SUPERLU IMPORTED_TARGET GLOBAL "superlu_dist")
|
||||
|
||||
if(NOT CP2K_SUPERLU_FOUND)
|
||||
cp2k_find_libraries(SUPERLU "superlu;superlu_dist")
|
||||
|
|
@ -30,8 +30,10 @@ find_package_handle_standard_args(SuperLU DEFAULT_MSG CP2K_SUPERLU_INCLUDE_DIRS
|
|||
|
||||
if(CP2K_SUPERLU_FOUND AND NOT TARGET CP2K_superlu::superlu)
|
||||
add_library(CP2K_superlu::superlu INTERFACE IMPORTED)
|
||||
set_target_properties(
|
||||
CP2K_superlu::superlu
|
||||
PROPERTIES INTERFACE_INCLUDE_DIRECTORIES "${CP2K_SUPERLU_INCLUDE_DIRS}"
|
||||
INTERFACE_LINK_LIBRARIES "${CP2K_SUPERLU_LINK_LIBRARIES}")
|
||||
endif()
|
||||
set_target_properties(
|
||||
CP2K_superlu::superlu
|
||||
PROPERTIES INTERFACE_INCLUDE_DIRECTORIES "${CP2K_SUPERLU_INCLUDE_DIRS}"
|
||||
INTERFACE_LINK_LIBRARIES "${CP2K_SUPERLU_LINK_LIBRARIES}")
|
||||
mark_as_advanced(CP2K_SUPERLU_LINK_LIBRARIES CP2K_SUPERLU_INCLUDE_DIRS
|
||||
CP2K_SUPERLU_FOUND)
|
||||
|
|
|
|||
|
|
@ -43,11 +43,11 @@ function(cp2k_set_default_paths _varname _package_name)
|
|||
PARENT_SCOPE)
|
||||
|
||||
unset(CP2K_${_varname}_PREFIX_TMP CACHE)
|
||||
# mark_as_advanced(CP2K_${_varname}_PREFIX)
|
||||
endfunction()
|
||||
|
||||
function(cp2k_find_libraries _package_name _library_name)
|
||||
string(TOUPPER ${_library_name} _library_name_upper)
|
||||
|
||||
find_library(
|
||||
CP2K_${_package_name}_LIBRARIES_TMP
|
||||
NAMES "${_library_name}"
|
||||
|
|
@ -64,13 +64,11 @@ function(cp2k_find_libraries _package_name _library_name)
|
|||
ON
|
||||
PARENT_SCOPE)
|
||||
endif()
|
||||
|
||||
unset(CP2K_${_package_name}_LIBRARIES_TMP CACHE)
|
||||
# mark_as_advanced(CP2K_${_package_name}_LINK_LIBRARIES
|
||||
# CP2K_${_package_name}_LIBRARIES)
|
||||
endfunction()
|
||||
|
||||
function(cp2k_include_dirs _package_name _library_include_file)
|
||||
# string(TOUPPER ${_package_name} _library_name_upper)
|
||||
find_path(
|
||||
CP2K_${_package_name}_INCLUDE_DIRS_TMP
|
||||
NAMES "${_lib_include_file}"
|
||||
|
|
|
|||
|
|
@ -575,6 +575,7 @@ list(
|
|||
qs_loc_types.F
|
||||
qs_loc_utils.F
|
||||
qs_matrix_pools.F
|
||||
qs_matrix_w.F
|
||||
qs_mixing_utils.F
|
||||
qs_mo_io.F
|
||||
qs_moments.F
|
||||
|
|
@ -1365,43 +1366,43 @@ endif()
|
|||
add_library(cp2k_link_libs INTERFACE)
|
||||
target_link_libraries(
|
||||
cp2k_link_libs
|
||||
INTERFACE $<$<BOOL:${CP2K_USE_PEXSI}>:PEXSI::pexsi>
|
||||
$<$<BOOL:${CP2K_USE_SIRIUS}>:sirius::sirius>
|
||||
$<$<BOOL:${CP2K_USE_VORI}>:CP2K_VORI::vori>
|
||||
$<$<BOOL:${CP2K_USE_PEXSI}>:CP2K_PEXSI::pexsi>
|
||||
$<$<BOOL:${CP2K_USE_PEXSI}>:CP2K_ptscotch::ptscotch>
|
||||
$<$<BOOL:${CP2K_USE_SPGLIB}>:CP2K_LIBSPG::libspg>
|
||||
$<$<BOOL:${CP2K_USE_LIBXC}>:CP2K_Libxc::xc
|
||||
CP2K_Libxc::xcf90
|
||||
CP2K_Libxc::xcf03>
|
||||
$<$<BOOL:${CP2K_USE_ELPA}>:CP2K_ELPA::elpa>
|
||||
$<$<BOOL:${CP2K_USE_FFTW3}>:CP2K_FFTW3::fftw3>
|
||||
$<$<BOOL:${CP2K_USE_FFTW3}>:CP2K_FFTW3::fftw3_threads>
|
||||
$<$<BOOL:${CP2K_USE_SPLA}>:SPLA::spla>
|
||||
$<$<BOOL:${CP2K_USE_LIBINT2}>:CP2K_Libint2::int2>
|
||||
$<$<BOOL:${CP2K_USE_COSMA}>:cosma::cosma_prefixed_pxgemm>
|
||||
$<$<BOOL:${CP2K_USE_COSMA}>:cosma::cosma>
|
||||
$<$<BOOL:${CP2K_USE_COSMA}>:costa::costa>
|
||||
DBCSR::dbcsr
|
||||
$<$<BOOL:${CP2K_USE_CUDA}>:CUDA::cufft>
|
||||
$<$<BOOL:${CP2K_USE_CUDA}>:CUDA::cufftw>
|
||||
$<$<BOOL:${CP2K_USE_CUDA}>:CUDA::cublas>
|
||||
$<$<BOOL:${CP2K_USE_CUDA}>:CUDA::cudart>
|
||||
$<$<BOOL:${CP2K_USE_HIP}>:hip::hipfft>
|
||||
$<$<BOOL:${CP2K_USE_HIP}>:roc::hipblas>
|
||||
$<$<BOOL:${CP2K_USE_HIP}>:hip::device>
|
||||
CP2K_SCALAPACK::scalapack
|
||||
$<$<BOOL:${CP2K_USE_LIBXSMM}>:CP2K_LibXSMM::libxsmmf>
|
||||
$<$<BOOL:${CP2K_USE_LIBXSMM}>:CP2K_LibXSMM::libxsmmext>
|
||||
$<$<BOOL:${CP2K_USE_LIBXSMM}>:CP2K_LibXSMM::libxsmm>
|
||||
CP2K_LAPACK::lapack
|
||||
CP2K_BLAS::blas
|
||||
MPI::MPI_Fortran
|
||||
MPI::MPI_C
|
||||
MPI::MPI_CXX
|
||||
OpenMP::OpenMP_Fortran
|
||||
OpenMP::OpenMP_C
|
||||
OpenMP::OpenMP_CXX)
|
||||
INTERFACE
|
||||
$<$<BOOL:${CP2K_USE_PEXSI}>:PEXSI::pexsi>
|
||||
$<$<BOOL:${CP2K_USE_SIRIUS}>:sirius::sirius>
|
||||
$<$<BOOL:${CP2K_USE_VORI}>:CP2K_VORI::vori>
|
||||
$<$<BOOL:${CP2K_USE_PEXSI}>:CP2K_PEXSI::pexsi>
|
||||
$<$<BOOL:${CP2K_USE_PEXSI}>:CP2K_ptscotch::ptscotch>
|
||||
$<$<BOOL:${CP2K_USE_SPGLIB}>:CP2K_LIBSPG::libspg>
|
||||
$<$<BOOL:${CP2K_USE_LIBXC}>:CP2K_Libxc::xc>
|
||||
$<$<BOOL:${CP2K_USE_ELPA}>:CP2K_ELPA::elpa>
|
||||
$<$<BOOL:${CP2K_USE_FFTW3}>:CP2K_FFTW3::fftw3>
|
||||
$<$<BOOL:${CP2K_ENABLE_FFTW3_THREADS_SUPPORT}>:CP2K_FFTW3::fftw3_threads>
|
||||
$<$<BOOL:${CP2K_ENABLE_FFTW3_OPENMP_SUPPORT}>:CP2K_FFTW3::fftw3_omp>
|
||||
$<$<BOOL:${CP2K_USE_SPLA}>:SPLA::spla>
|
||||
$<$<BOOL:${CP2K_USE_LIBINT2}>:CP2K_Libint2::int2>
|
||||
$<$<BOOL:${CP2K_USE_COSMA}>:cosma::cosma_prefixed_pxgemm>
|
||||
$<$<BOOL:${CP2K_USE_COSMA}>:cosma::cosma>
|
||||
$<$<BOOL:${CP2K_USE_COSMA}>:costa::costa>
|
||||
DBCSR::dbcsr
|
||||
$<$<BOOL:${CP2K_USE_CUDA}>:CUDA::cufft>
|
||||
$<$<BOOL:${CP2K_USE_CUDA}>:CUDA::cufftw>
|
||||
$<$<BOOL:${CP2K_USE_CUDA}>:CUDA::cublas>
|
||||
$<$<BOOL:${CP2K_USE_CUDA}>:CUDA::cudart>
|
||||
$<$<BOOL:${CP2K_USE_HIP}>:hip::hipfft>
|
||||
$<$<BOOL:${CP2K_USE_HIP}>:roc::hipblas>
|
||||
$<$<BOOL:${CP2K_USE_HIP}>:hip::device>
|
||||
CP2K_SCALAPACK::scalapack
|
||||
$<$<BOOL:${CP2K_USE_LIBXSMM}>:CP2K_LibXSMM::libxsmmf>
|
||||
$<$<BOOL:${CP2K_USE_LIBXSMM}>:CP2K_LibXSMM::libxsmmext>
|
||||
$<$<BOOL:${CP2K_USE_LIBXSMM}>:CP2K_LibXSMM::libxsmm>
|
||||
CP2K_LAPACK::lapack
|
||||
CP2K_BLAS::blas
|
||||
MPI::MPI_Fortran
|
||||
MPI::MPI_C
|
||||
MPI::MPI_CXX
|
||||
OpenMP::OpenMP_Fortran
|
||||
OpenMP::OpenMP_C
|
||||
OpenMP::OpenMP_CXX)
|
||||
|
||||
# mix the target and variables pointing to the include directories.
|
||||
|
||||
|
|
@ -1416,6 +1417,11 @@ include_directories(
|
|||
$<BUILD_INTERFACE:${CMAKE_CURRENT_SOURCE_DIR}/grid>
|
||||
$<BUILD_INTERFACE:${CMAKE_CURRENT_SOURCE_DIR}/dbm>)
|
||||
|
||||
if(DEFINED ENV{CPATH})
|
||||
string(REPLACE ":" ";" INCLUDE_LIST $ENV{CPATH})
|
||||
include_directories(${INCLUDE_LIST})
|
||||
endif()
|
||||
|
||||
string(TIMESTAMP CP2K_TIMESTAMP "%Y-%m-%d %H:%M:%S")
|
||||
|
||||
target_link_libraries(cp2k PUBLIC cp2k_link_libs)
|
||||
|
|
|
|||
|
|
@ -59,28 +59,34 @@ COPY ./tools/toolchain/scripts/arch_base.tmpl \
|
|||
./scripts/
|
||||
RUN ./scripts/generate_arch_files.sh && rm -rf ./build
|
||||
|
||||
|
||||
COPY ./tools/build_utils/fypp /bin/fypp
|
||||
# temporary solution we build dbcsr without using the cloned repo. It will eventually be moved inside the toolchain
|
||||
COPY ./tools/docker/scripts/install_dbcsr.sh ./scripts/
|
||||
RUN ./scripts/install_dbcsr.sh && rm -rf ./build
|
||||
|
||||
# Install CP2K using CMake.
|
||||
|
||||
WORKDIR /opt/cp2k
|
||||
COPY ./src ./src
|
||||
COPY ./exts ./exts
|
||||
COPY ./tools/build_utils ./tools/build_utils
|
||||
COPY ./cmake ./cmake
|
||||
COPY ./CMakeLists.txt .
|
||||
COPY ./cp2k.pc.in .
|
||||
WORKDIR ./build
|
||||
RUN /bin/bash -c " \
|
||||
echo 'Compiling dbcsr...' && \
|
||||
source /opt/cp2k-toolchain/install/setup && \
|
||||
cmake ../exts/dbcsr && \
|
||||
make -j"
|
||||
RUN /bin/bash -c " \
|
||||
echo 'Compiling cp2k...' && \
|
||||
ls /opt/cp2k-toolchain/install/scalapack-2.2.1 && \
|
||||
ls /opt/cp2k-toolchain/install/fftw-3.3.10/lib && \
|
||||
source /opt/cp2k-toolchain/install/setup && \
|
||||
export PKG_CONFIG_PATH=/opt/cp2k-toolchain/install/openblas-0.3.21/lib/pkgconfig && \
|
||||
cmake -DCP2K_USE_LIBXSMM=NO -DSCALAPACK_ROOT=/opt/cp2k-toolchain/install/scalapack-2.1.0 .. && \
|
||||
export PKG_CONFIG_PATH=/opt/cp2k-toolchain/install/libxsmm-1.17/lib:/opt/cp2k-toolchain/install/openblas-0.3.21/lib/pkgconfig:/opt/cp2k-toolchain/install/libxc-6.0.0/lib/pkgconfig:/opt/cp2k-toolchain/install/fftw-3.3.10/lib/pkgconfig:/opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-5/lib/pkgconfig:/opt/cp2k-toolchain/install/plumed-2.8.0/lib/pkgconfig:/opt/cp2k-toolchain/install/superlu_dist-6.1.0/lib/pkgconfig && \
|
||||
cmake -DCP2K_USE_COSMA=OFF -DCP2K_USE_LIBXSMM=NO -DSCALAPACK_ROOT=/opt/cp2k-toolchain/install/scalapack-2.2.1 -DCP2K_BLAS_VENDOR=OpenBLAS -DLibXC_ROOT=/opt/cp2k-toolchain/install/libxc-6.0.0 -DLibint2_ROOT=/opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-5 -DDBCSR_ROOT=/opt/cp2k-toolchain/install/DBCSR-2.4.1 -DCP2K_USE_SPGLIB=ON -DCP2K_USE_LIBINT2=NO -DCP2K_USE_LIBXC=ON -DLibSPG_ROOT=/opt/cp2k-toolchain/install/spglib-1.16.2 .. && \
|
||||
make -j"
|
||||
COPY ./data ./data
|
||||
COPY ./tests ./tests
|
||||
COPY ./tools/regtesting ./tools/regtesting
|
||||
|
||||
RUN echo "\nSummary: Compilation works fine.\nStatus: OK\n"
|
||||
|
||||
#EOF
|
||||
|
|
|
|||
|
|
@ -376,28 +376,34 @@ def install_cp2k_cmake() -> str:
|
|||
# TODO: This is a draft and does not yet actually work.
|
||||
|
||||
return rf"""
|
||||
|
||||
COPY ./tools/build_utils/fypp /bin/fypp
|
||||
# temporary solution we build dbcsr without using the cloned repo. It will eventually be moved inside the toolchain
|
||||
COPY ./tools/docker/scripts/install_dbcsr.sh ./scripts/
|
||||
RUN ./scripts/install_dbcsr.sh && rm -rf ./build
|
||||
|
||||
# Install CP2K using CMake.
|
||||
|
||||
WORKDIR /opt/cp2k
|
||||
COPY ./src ./src
|
||||
COPY ./exts ./exts
|
||||
COPY ./tools/build_utils ./tools/build_utils
|
||||
COPY ./cmake ./cmake
|
||||
COPY ./CMakeLists.txt .
|
||||
COPY ./cp2k.pc.in .
|
||||
WORKDIR ./build
|
||||
RUN /bin/bash -c " \
|
||||
echo 'Compiling dbcsr...' && \
|
||||
source /opt/cp2k-toolchain/install/setup && \
|
||||
cmake ../exts/dbcsr && \
|
||||
make -j"
|
||||
RUN /bin/bash -c " \
|
||||
echo 'Compiling cp2k...' && \
|
||||
ls /opt/cp2k-toolchain/install/scalapack-2.2.1 && \
|
||||
ls /opt/cp2k-toolchain/install/fftw-3.3.10/lib && \
|
||||
source /opt/cp2k-toolchain/install/setup && \
|
||||
export PKG_CONFIG_PATH=/opt/cp2k-toolchain/install/openblas-0.3.21/lib/pkgconfig && \
|
||||
cmake -DCP2K_USE_LIBXSMM=NO -DSCALAPACK_ROOT=/opt/cp2k-toolchain/install/scalapack-2.1.0 .. && \
|
||||
export PKG_CONFIG_PATH=/opt/cp2k-toolchain/install/libxsmm-1.17/lib:/opt/cp2k-toolchain/install/openblas-0.3.21/lib/pkgconfig:/opt/cp2k-toolchain/install/libxc-6.0.0/lib/pkgconfig:/opt/cp2k-toolchain/install/fftw-3.3.10/lib/pkgconfig:/opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-5/lib/pkgconfig:/opt/cp2k-toolchain/install/plumed-2.8.0/lib/pkgconfig:/opt/cp2k-toolchain/install/superlu_dist-6.1.0/lib/pkgconfig && \
|
||||
cmake -DCP2K_USE_COSMA=OFF -DCP2K_USE_LIBXSMM=NO -DSCALAPACK_ROOT=/opt/cp2k-toolchain/install/scalapack-2.2.1 -DCP2K_BLAS_VENDOR=OpenBLAS -DLibXC_ROOT=/opt/cp2k-toolchain/install/libxc-6.0.0 -DLibint2_ROOT=/opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-5 -DDBCSR_ROOT=/opt/cp2k-toolchain/install/DBCSR-2.4.1 -DCP2K_USE_SPGLIB=ON -DCP2K_USE_LIBINT2=NO -DCP2K_USE_LIBXC=ON -DLibSPG_ROOT=/opt/cp2k-toolchain/install/spglib-1.16.2 .. && \
|
||||
make -j"
|
||||
COPY ./data ./data
|
||||
COPY ./tests ./tests
|
||||
COPY ./tools/regtesting ./tools/regtesting
|
||||
|
||||
RUN echo "\nSummary: Compilation works fine.\nStatus: OK\n"
|
||||
|
||||
#EOF
|
||||
|
|
@ -763,7 +769,7 @@ class OutputFile:
|
|||
output_path = Path(__file__).parent / self.filename
|
||||
if self.check:
|
||||
assert output_path.read_text(encoding="utf8") == self.content.getvalue()
|
||||
print(f"File {output_path} is consisted with generator script.")
|
||||
print(f"File {output_path} is consistent with generator script.")
|
||||
else:
|
||||
output_path.write_text(self.content.getvalue(), encoding="utf8")
|
||||
print(f"Wrote {output_path}")
|
||||
|
|
|
|||
113
tools/docker/scripts/install_dbcsr.sh
Executable file
113
tools/docker/scripts/install_dbcsr.sh
Executable file
|
|
@ -0,0 +1,113 @@
|
|||
#!/bin/bash -e
|
||||
|
||||
# TODO: Review and if possible fix shellcheck errors.
|
||||
# shellcheck disable=all
|
||||
|
||||
[ "${BASH_SOURCE[0]}" ] && SCRIPT_NAME="${BASH_SOURCE[0]}" || SCRIPT_NAME=$0
|
||||
SCRIPT_DIR="$(cd "$(dirname "$SCRIPT_NAME")" && pwd -P)"
|
||||
|
||||
DBCSR_ver="2.4.1"
|
||||
DBCSR_sha256="e5c545ec16688027537f7865976b905c0783d038ec289e65635e63e961330601"
|
||||
source "${SCRIPT_DIR}"/common_vars.sh
|
||||
source "${SCRIPT_DIR}"/tool_kit.sh
|
||||
source "${SCRIPT_DIR}"/signal_trap.sh
|
||||
source "${INSTALLDIR}"/toolchain.conf
|
||||
source "${INSTALLDIR}"/toolchain.env
|
||||
|
||||
[ -f "${BUILDDIR}/setup_dbcsr" ] && rm "${BUILDDIR}/setup_dbcsr"
|
||||
|
||||
DBCSR_CFLAGS=''
|
||||
DBCSR_LDFLAGS=''
|
||||
DBCSR_LIBS=''
|
||||
! [ -d "${BUILDDIR}" ] && mkdir -p "${BUILDDIR}"
|
||||
cd "${BUILDDIR}"
|
||||
|
||||
####case "$with_dbcsr" in
|
||||
#### __INSTALL__)
|
||||
echo "==================== Installing DBCSR ===================="
|
||||
pkg_install_dir="${INSTALLDIR}/DBCSR-${DBCSR_ver}"
|
||||
install_lock_file="$pkg_install_dir/install_successful"
|
||||
if verify_checksums "${install_lock_file}"; then
|
||||
echo "DBCSR-${DBCSR_ver} is already installed, skipping it."
|
||||
else
|
||||
if [ -f dbcsr-${DBCSR_ver}.tar.gz ]; then
|
||||
echo "dbcsr-${DBCSR_ver}.tar.gz is found"
|
||||
else
|
||||
wget "https://github.com/cp2k/dbcsr/archive/refs/tags/v${DBCSR_ver}.tar.gz" -O "dbcsr-${DBCSR_ver}.tar.gz"
|
||||
fi
|
||||
echo "Installing from scratch into ${pkg_install_dir}"
|
||||
[ -d dbcsr-${DBCSR_ver} ] && rm -rf dbcsr-${DBCSR_ver}
|
||||
tar xzf dbcsr-${DBCSR_ver}.tar.gz
|
||||
cd dbcsr-${DBCSR_ver}
|
||||
mkdir build
|
||||
cd build
|
||||
# build compilation option list
|
||||
|
||||
COMPILATION_OPTIONS="-DCMAKE_INSTALL_PREFIX=${pkg_install_dir} -DUSE_OPENMP=ON -DBUILD_TESTING=NO -DWITH_EXAMPLES=NO"
|
||||
if [ "$MPI_MODE" == "no" ]; then
|
||||
COMPILATION_OPTIONS="${COMPILATION_OPTIONS} -DUSE_MPI=no"
|
||||
fi
|
||||
if [ "$ENABLE_CUDA" == "__TRUE__" ]; then
|
||||
COMPILATION_OPTIONS="${COMPILATION_OPTIONS} -DUSE_ACCEL=nvidia -DWITH_GPU=P100"
|
||||
fi
|
||||
if [ "$ENABLE_HIP" == "__TRUE__" ]; then
|
||||
COMPILATION_OPTIONS="${COMPILATION_OPTIONS} -DUSE_ACCEL=hip -DWITH_GPU=Mi250"
|
||||
fi
|
||||
cmake $COMPILATION_OPTIONS ..
|
||||
make -j $(get_nprocs) #> make.log 2>&1
|
||||
make install #> install.log 2>&1
|
||||
cd ..
|
||||
write_checksums "${install_lock_file}" "${SCRIPT_DIR}/$(basename ${SCRIPT_NAME})"
|
||||
DBCSR_CFLAGS="-I'${pkg_install_dir}/include'"
|
||||
DBCSR_LDFLAGS="-L'${pkg_install_dir}/lib' -Wl,-rpath='${pkg_install_dir}/lib'"
|
||||
fi
|
||||
### ;;
|
||||
### __SYSTEM__)
|
||||
### echo "==================== Finding DBCSR from system paths ===================="
|
||||
### check_lib -ldbcsr "dbcsr"
|
||||
### add_include_from_paths DBCSR_CFLAGS "dbcsr.h" $INCLUDE_PATHS
|
||||
### add_lib_from_paths DBCSR_LDFLAGS "dbcsr.*" $LIB_PATHS
|
||||
### ;;
|
||||
### __DONTUSE__)
|
||||
### report_error ${LINENO} "It is not possible to compile cp2k without dbcsr"
|
||||
### ;;
|
||||
### *)
|
||||
echo "==================== Linking DBCSR to user paths ===================="
|
||||
#####pkg_install_dir="$with_dbcsr"
|
||||
check_dir "${pkg_install_dir}/lib"
|
||||
check_dir "${pkg_install_dir}/include"
|
||||
DBCSR_CFLAGS="-I'${pkg_install_dir}/include'"
|
||||
DBCSR_LDFLAGS="-L'${pkg_install_dir}/lib' -Wl,-rpath='${pkg_install_dir}/lib'"
|
||||
##;;
|
||||
##esac
|
||||
##if [ "$with_dbcsr" != "__DONTUSE__" ]; then
|
||||
DBCSR_LIBS="-ldbcsr"
|
||||
## if [ "$with_dbscr" != "__SYSTEM__" ]; then
|
||||
## cat << EOF > "${BUILDDIR}/setup_dbcsr"
|
||||
##prepend_path LD_LIBRARY_PATH "$pkg_install_dir/lib"
|
||||
##prepend_path LD_RUN_PATH "$pkg_install_dir/lib"
|
||||
##prepend_path LIBRARY_PATH "$pkg_install_dir/lib"
|
||||
##prepend_path CPATH "$pkg_install_dir/include"
|
||||
##EOF
|
||||
## cat "${BUILDDIR}/setup_dbcsr" >> $SETUPFILE
|
||||
## fi
|
||||
cat << EOF >> "${BUILDDIR}/setup_dbcsr"
|
||||
export DBCSR_CFLAGS="${DBCSR_CFLAGS}"
|
||||
export DBCSR_LDFLAGS="${DBCSR_LDFLAGS}"
|
||||
export DBCSR_LIBS="${DBCSR_LIBS}"
|
||||
export CP_DFLAGS="\${CP_DFLAGS} IF_CUDA(-D__DBCSR_ACC -D__DBCSR|IF_HIP(-D__DBCSR_ACC -D__DBCSR|-D__DBCSR))"
|
||||
export CP_CFLAGS="\${CP_CFLAGS} ${DBCSR_CFLAGS}"
|
||||
export CP_LDFLAGS="\${CP_LDFLAGS} ${DBCSR_LDFLAGS}"
|
||||
export CP_LIBS="${DBCSR_LIBS} \${CP_LIBS}"
|
||||
export DBCSRROOT="$pkg_install_dir"
|
||||
EOF
|
||||
#else
|
||||
# echo "DBCSR is a hard dependency for cp2k"
|
||||
# exit 1
|
||||
#fi
|
||||
|
||||
load "${BUILDDIR}/setup_dbcsr"
|
||||
write_toolchain_env "${INSTALLDIR}"
|
||||
|
||||
cd "${ROOTDIR}"
|
||||
report_timing "DBCSR"
|
||||
|
|
@ -6,12 +6,9 @@
|
|||
[ "${BASH_SOURCE[0]}" ] && SCRIPT_NAME="${BASH_SOURCE[0]}" || SCRIPT_NAME=$0
|
||||
SCRIPT_DIR="$(cd "$(dirname "$SCRIPT_NAME")/.." && pwd -P)"
|
||||
|
||||
scalapack_ver="2.1.0"
|
||||
scalapack_sha256="61d9216cf81d246944720cfce96255878a3f85dec13b9351f1fa0fd6768220a6"
|
||||
scalapack_ver="2.2.1"
|
||||
scalapack_sha256="4aede775fdb28fa44b331875730bcd5bab130caaec225fadeccf424c8fcb55aa"
|
||||
scalapack_pkg="scalapack-${scalapack_ver}.tgz"
|
||||
patches=(
|
||||
"${SCRIPT_DIR}/stage4/scalapack-${scalapack_ver}-gcc10.patch"
|
||||
)
|
||||
|
||||
source "${SCRIPT_DIR}"/common_vars.sh
|
||||
source "${SCRIPT_DIR}"/tool_kit.sh
|
||||
|
|
@ -45,20 +42,16 @@ case "$with_scalapack" in
|
|||
[ -d scalapack-${scalapack_ver} ] && rm -rf scalapack-${scalapack_ver}
|
||||
tar -xzf ${scalapack_pkg}
|
||||
|
||||
pushd "scalapack-${scalapack_ver}" > /dev/null
|
||||
for patch in "${patches[@]}"; do
|
||||
patch -p1 < "${patch}" >> patch.log 2>&1
|
||||
done
|
||||
popd > /dev/null
|
||||
|
||||
mkdir -p "scalapack-${scalapack_ver}/build"
|
||||
pushd "scalapack-${scalapack_ver}/build" > /dev/null
|
||||
|
||||
cmake -DCMAKE_FIND_ROOT_PATH="$ROOTDIR" \
|
||||
FFLAGS="-fallow-argument-mismatch" cmake -DCMAKE_FIND_ROOT_PATH="$ROOTDIR" \
|
||||
-DCMAKE_INSTALL_PREFIX="${pkg_install_dir}" \
|
||||
-DCMAKE_INSTALL_LIBDIR="lib" \
|
||||
-DBUILD_SHARED_LIBS=NO \
|
||||
-DCMAKE_BUILD_TYPE=Release .. \
|
||||
-DBUILD_TESTING=NO \
|
||||
-DSCALAPACK_BUILD_TESTS=NO \
|
||||
> configure.log 2>&1 || tail -n ${LOG_LINES} configure.log
|
||||
make -j $(get_nprocs) > make.log 2>&1 || tail -n ${LOG_LINES} make.log
|
||||
make install >> make.log 2>&1 || tail -n ${LOG_LINES} make.log
|
||||
|
|
|
|||
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