Add vanilla straight from upstream.

README.md

+# 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

+[flake8]
+max-line-length = 128
+# ignore whitespaces in array slices (https://github.com/PyCQA/pycodestyle/issues/373)
+ignore = E203,W503

src/cp2k_vanilla/.fortls

+{
+  "excl_paths": ["obj"]
+}
\ No newline at end of file

src/cp2k_vanilla/.gitattributes

+.gitattributes export-ignore
+.gitignore export-ignore
+.gitmodules export-ignore
+.travis.yml export-ignore
+.github export-ignore

src/cp2k_vanilla/.gitignore

+# 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

+[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

+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

+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

+# 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

+                    GNU GENERAL PUBLIC LICENSE
+                       Version 2, June 1991
+
+ Copyright (C) 1989, 1991 Free Software Foundation, Inc.,
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