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Commit 7cd4c0a5 authored by Federico Ficarelli's avatar Federico Ficarelli
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Add vanilla straight from upstream.

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README.md 0 → 100644
View file @ 7cd4c0a5
# CP2K
In place of the full-fledged [CP2K](https://github.com/cp2k/cp2k) distribution,
we are taking into account
[DBCSR (Distributed Block Compressed Sparse Row matrix library)](https://github.com/cp2k/dbcsr),
the library that provides the facility on top of which the main application
has been built. Tests provided by DBCSR model the actual CP2K's computational hotspot.
src/cp2k_vanilla/.flake8 0 → 100644
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[flake8]
max-line-length = 128
# ignore whitespaces in array slices (https://github.com/PyCQA/pycodestyle/issues/373)
ignore = E203,W503
src/cp2k_vanilla/.fortls 0 → 100644
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{
"excl_paths": ["obj"]
}
\ No newline at end of file
src/cp2k_vanilla/.gitattributes 0 → 100644
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.gitattributes export-ignore
.gitignore export-ignore
.gitmodules export-ignore
.travis.yml export-ignore
.github export-ignore
src/cp2k_vanilla/.gitignore 0 → 100644
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# ignore project specific locations & files
/lib/
/obj/
/bin/
/doc/
/src/acc/libsmm_acc/libcusmm/parameters.h
/src/acc/libsmm_acc/libcusmm/cusmm_kernels.h
/src/acc/libsmm_acc/libcusmm/libcusmm_parameters_utils.so
/install/
*.callgraph
# exclude personal makefile
/Makefile.inc.*
# The following covers some more,
# Created by https://www.gitignore.io/api/vim,emacs,python,fortran
### Emacs ###
# -*- mode: gitignore; -*-
*~
\#*\#
/.emacs.desktop
/.emacs.desktop.lock
*.elc
auto-save-list
tramp
.\#*
# Org-mode
.org-id-locations
*_archive
# flymake-mode
*_flymake.*
# eshell files
/eshell/history
/eshell/lastdir
# elpa packages
/elpa/
# reftex files
*.rel
# AUCTeX auto folder
/auto/
# cask packages
.cask/
dist/
# Flycheck
flycheck_*.el
# server auth directory
/server/
# projectiles files
.projectile
projectile-bookmarks.eld
# directory configuration
.dir-locals.el
# saveplace
places
# url cache
url/cache/
# cedet
ede-projects.el
# smex
smex-items
# company-statistics
company-statistics-cache.el
# anaconda-mode
anaconda-mode/
### Fortran ###
# Prerequisites
*.d
# Compiled Object files
*.slo
*.lo
*.o
*.obj
# Precompiled Headers
*.gch
*.pch
# Compiled Dynamic libraries
*.so
*.dylib
*.dll
# Fortran module files
*.mod
*.smod
# Compiled Static libraries
*.lai
*.la
*.a
*.lib
# Executables
*.exe
*.out
*.app
### Python ###
# Byte-compiled / optimized / DLL files
__pycache__/
*.py[cod]
*$py.class
# C extensions
# Distribution / packaging
.Python
build/
develop-eggs/
downloads/
eggs/
.eggs/
lib/
lib64/
parts/
sdist/
var/
wheels/
*.egg-info/
.installed.cfg
*.egg
# PyInstaller
# Usually these files are written by a python script from a template
# before PyInstaller builds the exe, so as to inject date/other infos into it.
*.manifest
*.spec
# Installer logs
pip-log.txt
pip-delete-this-directory.txt
# Unit test / coverage reports
htmlcov/
.tox/
.coverage
.coverage.*
.cache
.pytest_cache/
nosetests.xml
coverage.xml
*.cover
.hypothesis/
# Translations
*.mo
*.pot
# Flask stuff:
instance/
.webassets-cache
# Scrapy stuff:
.scrapy
# Sphinx documentation
docs/_build/
# PyBuilder
target/
# Jupyter Notebook
.ipynb_checkpoints
# pyenv
.python-version
# celery beat schedule file
celerybeat-schedule.*
# SageMath parsed files
*.sage.py
# Environments
.env
.venv
env/
venv/
ENV/
env.bak/
venv.bak/
# Spyder project settings
.spyderproject
.spyproject
# Rope project settings
.ropeproject
# mkdocs documentation
/site
# mypy
.mypy_cache/
### Vim ###
# swap
.sw[a-p]
.*.sw[a-p]
# session
Session.vim
# temporary
.netrwhist
# auto-generated tag files
tags
.tags
# End of https://www.gitignore.io/api/vim,emacs,python,fortran
src/cp2k_vanilla/.gitmodules 0 → 100644
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[submodule "tools/build_utils/fypp"]
path = tools/build_utils/fypp
url = https://github.com/aradi/fypp.git
[submodule "tools/fprettify"]
path = tools/fprettify
url = https://github.com/pseewald/fprettify
src/cp2k_vanilla/AUTHORS 0 → 100644
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Alfio Lazzaro <alfio.lazzaro@gmail.com>
Andreas Gloeß <agloess@cp2k.org>
Christian Pousa <pousa@cp2k.org>
Dorothea Golze <dorotheagolze@cp2k.org>
Fawzi Mohamed <fawzi@cp2k.org>
Florian Schiffmann <fschiff@cp2k.org>
Harald Forbert <hforbert@cp2k.org>
H. Bani-Hashemian <hbani@cp2k.org>
Iain Bethune <ibethune@cp2k.org>
Ilia Sivkov <ilia.sivkov@chem.uzh.ch>
Jan Wilhelm <jwilhelm@cp2k.org>
Joost VandeVondele <joost.vandevondele@cscs.ch>
Juerg Hutter <hutter@chem.uzh.ch>
Lianheng Tong <ltong@cp2k.org>
Marcella Mauri-Iannuzzi <marcella@cp2k.org>
Matthias Krack <mkrack@cp2k.org>
Nico Holmberg <nholmberg@cp2k.org>
Ole Schuett <ole.schuett@cp2k.org>
Patrick Seewald <pseewald@cp2k.org>
Samuel Andermatt <sandermatt@cp2k.org>
Sergey Chulkov <schulkov@cp2k.org>
Shoshana Alice Jakobovits <jakobovits@cscs.ch>
Teodoro Laino <tlaino@cp2k.org>
Thomas Chassaing <tchassai@cp2k.org>
Urban Borstnik <uborstnik@cp2k.org>
Valery Weber <vweber@cp2k.org>
Vladimir Rybkin <rybkinjr@cp2k.org>
src/cp2k_vanilla/CMakeLists.txt 0 → 100644
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cmake_minimum_required (VERSION 3.10)
# include our cmake snippets
set(CMAKE_MODULE_PATH ${CMAKE_MODULE_PATH} ${CMAKE_CURRENT_SOURCE_DIR}/cmake)
project(dbcsr)
include(CMakeDependentOption)
option(USE_MPI "Build with MPI support" ON)
option(USE_OPENMP "Build with OpenMP support" ON)
cmake_dependent_option(WITH_C_API "Build the C API (ISO_C_BINDINGS)" ON "USE_MPI" OFF) # the ISO_C_BINDINGS require MPI unconditionally
cmake_dependent_option(WITH_EXAMPLES "Build the examples" ON "USE_MPI" OFF) # all examples require MPI
set(TEST_MPI_RANKS "auto" CACHE STRING "Number of MPI ranks for testing")
set(TEST_OMP_THREADS 2 CACHE STRING "Number of OpenMP threads for testing")
set(USE_SMM "blas" CACHE STRING "Small Matrix Multiplication implementation to use (default: blas)")
set_property(CACHE USE_SMM PROPERTY STRINGS blas libxsmm)
option(USE_CUDA "Build with CUDA support" OFF)
cmake_dependent_option(USE_CUBLAS "Build with CUBLAS support" OFF "USE_CUDA" OFF)
set(WITH_GPU "P100" CACHE STRING "Set the CUDA GPU architecture if CUDA is enabled (default: P100)")
set_property(CACHE WITH_GPU PROPERTY STRINGS K20X K40 K80 P100 V100)
enable_language(Fortran)
enable_testing() # enables the `make test` target
if (WITH_C_API AND WITH_EXAMPLES)
enable_language(CXX)
endif ()
if (USE_CUDA)
enable_language(CXX CUDA)
set(CUDA_ARCH_NUMBER_K20X 35)
set(CUDA_ARCH_NUMBER_K40 35)
set(CUDA_ARCH_NUMBER_K80 37)
set(CUDA_ARCH_NUMBER_P100 60)
set(CUDA_ARCH_NUMBER_V100 70)
set(CUDA_ARCH_NUMBER ${CUDA_ARCH_NUMBER_${WITH_GPU}})
# assume that the backend compiler for nvcc understands the -std=c++11
set(CMAKE_CUDA_FLAGS "-std=c++11 -arch=sm_${CUDA_ARCH_NUMBER} --cudart static")
endif ()
# PACKAGE DISCOVERY:
find_package(BLAS REQUIRED)
find_package(LAPACK REQUIRED)
find_package(PkgConfig)
if (USE_MPI)
get_property(REQUIRED_MPI_COMPONENTS GLOBAL PROPERTY ENABLED_LANGUAGES)
list(REMOVE_ITEM REQUIRED_MPI_COMPONENTS CUDA) # CUDA does not have a MPI component
find_package(MPI COMPONENTS ${REQUIRED_MPI_COMPONENTS} REQUIRED)
endif ()
if (USE_SMM MATCHES "blas")
message("-- Using BLAS for Small Matrix Multiplication")
elseif (USE_SMM MATCHES "libxsmm")
# rely on pkg-config since it's quiet hard to link against libxsmm properly
pkg_check_modules(deps REQUIRED IMPORTED_TARGET GLOBAL libxsmmf)
message("-- Using libxsmm for Small Matrix Multiplication")
else()
message(FATAL_ERROR "Unknown SMM library specified" )
endif ()
if (USE_CUBLAS)
# the rest of CUDA is detected by enabling the language
find_library(CUBLAS cublas HINT ${CMAKE_CUDA_IMPLICIT_LINK_DIRECTORIES})
if (NOT CUBLAS)
message(FATAL_ERROR "cuBLAS library not found but support requested")
endif ()
endif ()
if (USE_OPENMP)
find_package(OpenMP REQUIRED)
endif ()
# make sure that the default is a RELEASE
if (NOT CMAKE_BUILD_TYPE)
set(CMAKE_BUILD_TYPE RELEASE CACHE STRING
"Choose the type of build, options are: Debug Release Coverage."
FORCE)
endif ()
include(CompilerConfiguration)
include(CheckCompilerSupport)
file(STRINGS VERSION VERSION_INFO)
foreach(line ${VERSION_INFO})
if (${line} MATCHES "^([^#].*)=[ \t]*(.*)$")
set(key ${CMAKE_MATCH_1})
set(value ${CMAKE_MATCH_2})
string(REGEX REPLACE "[ \t\n]+$" "" key "${key}")
string(REGEX REPLACE "[ \t\n]+$" "" value "${value}")
set(VERSION_${key} "${value}")
continue ()
endif ()
endforeach()
add_subdirectory(src)
add_subdirectory(tests)
if (WITH_EXAMPLES)
add_subdirectory(examples)
endif ()
set(ARCHIVE_NAME "${CMAKE_PROJECT_NAME}-${VERSION_MAJOR}.${VERSION_MINOR}.${VERSION_PATCH}")
add_custom_target(dist
COMMAND ${CMAKE_COMMAND} -E echo "Building distribution: ${ARCHIVE_NAME}"
COMMAND ${CMAKE_COMMAND} -E make_directory "${CMAKE_BINARY_DIR}/dist"
COMMAND git archive-all "${CMAKE_BINARY_DIR}/dist/${ARCHIVE_NAME}.tar.gz"
COMMAND ${CMAKE_COMMAND} -E echo "SHA512 Digests:"
COMMAND ${CMAKE_COMMAND} -E sha512sum "${CMAKE_BINARY_DIR}/dist/${ARCHIVE_NAME}.tar.gz"
WORKING_DIRECTORY ${CMAKE_SOURCE_DIR})
src/cp2k_vanilla/CONTRIBUTING.md 0 → 100644
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# Contributing to DBCSR
The core of DBCSR is written in Fortran. All other languages must be supported through bindings.
There is a single [API](./src/dbcsr_api.F) file for DBCSR, which is provided for external usage only. **Do not use the API for any internal DBCSR development!** Packages build on top of DBCSR, for example [DBCSR Tensors](./src/tensors), **must only use** the DBCSR API. Note that any change in the APIs will require a major release of the library.
We support Make and CMake for compilation, please keep the build system updated when adding/removing files. When adding new functions, it is extremely important to provide simple test programs, aka "unit tests", to check whether these functions are performing as they should. The directory [test](./tests) serves as infrastructure for that. If you do not feel comfortable with integrating these tests with the build system, please notify the other developers.
It is also appreciated to have examples (under the directory [examples](./examples)). They must be independent of the DBCSR compilation and only use the DBCSR APIs.
DBCSR developers can find additional information on the [Development](https://github.com/cp2k/dbcsr/wiki/Development) wiki page.
## Fortran Code conventions
The code can be formatted with the prettify tool by running `make -j pretty`.
Please make sure that you follow the following code conventions (based on [CP2K conventions](https://www.cp2k.org/dev:codingconventions)):
1. Every `USE` statement should have an `ONLY:` clause, which lists the imported symbols.
2. Every `OMP PARALLEL` region should declare `default(none)`.
3. Every static variable should be marked with the `SAVE` attribute.
4. Every Fortran module should contain the line `IMPLICIT NONE`.
5. Every conversion that might change value should be explicit.
6. Each `.F` file should contain either a `PROGRAM` or a single `MODULE`, whose name must start with the `dbcsr_` suffix and matches the filename. Then, it should start with the DBCSR header. Note that the name of the modules must be unique, even across different directories!
7. Use the routines from [MPI wrappers](./src/mpi) instead of calling MPI directly.
8. Don't use `UNIT=*` in `WRITE` or `PRINT` statements. Instead request a unit from the logger: `iw=dbcsr_logger_get_default_unit_nr()` and write only if you actually received a unit: `IF(iw>0) WRITE (UNIT=iw, ,,,)`.
9. Avoid to use `STOP`. Prefer the DBCSR error handlers: `DBCSR_WARN`, `DBCSR_ABORT`, `DBCSR_ASSERT`.
10. Each preprocessor flag should start with two underscores and be documented in the [Makefile.inc](./Makefile.inc).
11. All routines in the API must start with the `dbcsr_` namespace. For submodules API (e.g. [DBCSR Tensors](./src/tensors)), each function has to start with the `dbcsr_<unique ID of the submodule>_` namespace.
**Most important, please avoid to commit dead code and useless comments!**
src/cp2k_vanilla/LICENSE 0 → 100644
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GNU GENERAL PUBLIC LICENSE
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Copyright (C) 1989, 1991 Free Software Foundation, Inc.,
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