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Merge branch 'relase-2.1.0-rc12'
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pseewald committed Apr 15, 2020
2 parents 3c72df6 + 9b3a2d6 commit e4579de
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2 changes: 1 addition & 1 deletion .ci/daint.cscs.ch/cray.test.sh
Original file line number Diff line number Diff line change
Expand Up @@ -31,4 +31,4 @@ export OMP_PROC_BIND=TRUE # set thread affinity
# document the current environment
env |& tee -a "${STAGE_NAME}.out"

env CTEST_OUTPUT_ON_FAILURE=1 make test |& tee -a "${STAGE_NAME}.out"
env CTEST_OUTPUT_ON_FAILURE=1 make test ARGS="--timeout 900" |& tee -a "${STAGE_NAME}.out"
2 changes: 1 addition & 1 deletion .ci/daint.cscs.ch/gnu.test.sh
Original file line number Diff line number Diff line change
Expand Up @@ -32,4 +32,4 @@ export OMP_PROC_BIND=TRUE # set thread affinity
# document the current environment
env |& tee -a "${STAGE_NAME}.out"

env CTEST_OUTPUT_ON_FAILURE=1 make test |& tee -a "${STAGE_NAME}.out"
env CTEST_OUTPUT_ON_FAILURE=1 make test ARGS="--timeout 900" |& tee -a "${STAGE_NAME}.out"
2 changes: 1 addition & 1 deletion .ci/daint.cscs.ch/intel.test.sh
Original file line number Diff line number Diff line change
Expand Up @@ -32,4 +32,4 @@ export OMP_PROC_BIND=TRUE # set thread affinity
# document the current environment
env |& tee -a "${STAGE_NAME}.out"

env CTEST_OUTPUT_ON_FAILURE=1 make test |& tee -a "${STAGE_NAME}.out"
env CTEST_OUTPUT_ON_FAILURE=1 make test ARGS="--timeout 900" |& tee -a "${STAGE_NAME}.out"
44 changes: 0 additions & 44 deletions .cp2k/Makefile
Original file line number Diff line number Diff line change
Expand Up @@ -53,7 +53,6 @@ DBCSRCP2K := $(DBCSRHOME)/.cp2k
MAKEFILE := $(DBCSRCP2K)/Makefile
LIBDIR := $(DBCSRHOME)/lib
OBJDIR := $(DBCSRHOME)/obj
PRETTYOBJDIR := $(OBJDIR)/prettified
TOOLSDIR := $(DBCSRHOME)/tools
FYPPEXE := $(TOOLSDIR)/build_utils/fypp/bin/fypp
SRCDIR := $(DBCSRHOME)/src
Expand Down Expand Up @@ -163,7 +162,6 @@ endif
# Declare PHONY targets =====================================================
.PHONY : dirs makedep \
default_target $(LIBRARY) \
pretty prettyclean \
clean realclean \
version

Expand Down Expand Up @@ -192,13 +190,6 @@ ifneq ($(ACC),)
endif
endif

# OBJECTS used for pretty
ALL_OBJECTS := $(addsuffix .o, $(basename $(notdir $(OBJ_SRC_FILES))))
ALL_OBJECTS += $(addsuffix .o, $(basename $(notdir $(shell cd $(TESTSDIR); find . -name "*.F"))))
ALL_OBJECTS += $(addsuffix .o, $(basename $(notdir $(shell cd $(TESTSDIR); find . -name "*.c"))))
ALL_OBJECTS += $(addsuffix .o, $(basename $(notdir $(shell cd $(TESTSDIR); find . -name "*.cpp"))))
ALL_OBJECTS += $(addsuffix .o, $(basename $(notdir $(shell cd $(TESTSDIR); find . -name "*.cu"))))

# Included files used by Fypp preprocessor and standard includes
INCLUDED_SRC_FILES := $(filter-out base_uses.f90, $(notdir $(shell find $(SRCDIR) -name "*.f90")))
INCLUDED_SRC_FILES += $(notdir $(shell find $(TESTSDIR) -name "*.f90"))
Expand Down Expand Up @@ -247,41 +238,6 @@ realclean: clean
rm -rf `find $(DBCSRHOME) -name "*.pyc"`
rm -rf `find $(DBCSRHOME) -name "*.callgraph"`

# Prettyfier stuff ==========================================================
vpath %.pretty $(PRETTYOBJDIR)

pretty: $(addprefix $(PRETTYOBJDIR)/, $(ALL_OBJECTS:.o=.pretty)) $(addprefix $(PRETTYOBJDIR)/, $(INCLUDED_SRC_FILES:.f90=.pretty_included))

prettyclean:
-rm -rf $(PRETTYOBJDIR)

define pretty_func
@mkdir -p $(PRETTYOBJDIR)
@touch $2
$(TOOLSDIR)/fprettify/fprettify.py --disable-whitespace $1
endef

$(PRETTYOBJDIR)/%.pretty: %.F
$(call pretty_func, $<, $@)

$(PRETTYOBJDIR)/%.pretty_included: %.f90
$(call pretty_func, $<, $@)

$(PRETTYOBJDIR)/%.pretty: %.c
# TODO: call indent here?
@mkdir -p $(PRETTYOBJDIR)
@touch $@

$(PRETTYOBJDIR)/%.pretty: %.cpp
# TODO: call indent here?
@mkdir -p $(PRETTYOBJDIR)
@touch $@

$(PRETTYOBJDIR)/%.pretty: %.cu
# TODO: call indent here?
@mkdir -p $(PRETTYOBJDIR)
@touch $@

# Libsmm_acc stuff ==========================================================
$(LIBSMM_ACC_ABS_DIR)/parameters.h: $(LIBSMM_ACC_ABS_DIR)/generate_parameters.py $(wildcard $(LIBSMM_ACC_ABS_DIR)/parameters_*.txt)
cd $(LIBSMM_ACC_ABS_DIR); ./generate_parameters.py --gpu_version=$(GPUVER)
Expand Down
3 changes: 0 additions & 3 deletions .gitmodules
Original file line number Diff line number Diff line change
@@ -1,6 +1,3 @@
[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
11 changes: 9 additions & 2 deletions .pre-commit-config.yaml
Original file line number Diff line number Diff line change
@@ -1,19 +1,26 @@
default_language_version:
python: python3

exclude: '^tools/(prettify/fprettify|build_utils/fypp)'
exclude: '^tools/(build_utils/fypp)'
fail_fast: false
repos:
- repo: https://github.com/ambv/black
rev: stable
hooks:
- id: black
- repo: https://gitlab.com/pycqa/flake8
rev: 3.7.9
hooks:
- id: flake8
- repo: https://github.com/pre-commit/pre-commit-hooks
rev: v2.5.0
hooks:
- id: flake8
- id: check-ast
- id: check-yaml
- repo: https://github.com/pseewald/fprettify
rev: v0.3.6
hooks:
- id: fprettify
- repo: local
hooks:
- id: check-header
Expand Down
16 changes: 8 additions & 8 deletions CMakeLists.txt
Original file line number Diff line number Diff line change
Expand Up @@ -50,6 +50,7 @@ endif ()

project(dbcsr DESCRIPTION "DBCSR: Distributed Block Compressed Sparse Row matrix library (https://dbcsr.cp2k.org)")
set(dbcsr_VERSION ${VERSION_MAJOR}.${VERSION_MINOR}.${VERSION_PATCH}${VERSION_GIT})
set(dbcsr_APIVERSION ${VERSION_MAJOR}.${VERSION_MINOR})

# =================================================================================================
# OPTIONS
Expand Down Expand Up @@ -99,10 +100,14 @@ set(CMAKE_CXX_STANDARD 11)
# =================================================================================================
# PACKAGE DISCOVERY (compiler configuration can impact package discovery)

# =================================== BLAS, LAPACK, PkgConfig
find_package(BLAS REQUIRED)
find_package(LAPACK REQUIRED) # needed for some of the integrated test routines
# =================================== OpenMP and OpenMP/offload backend
if (USE_OPENMP)
find_package(OpenMP REQUIRED)
endif ()

# =================================== BLAS & LAPACK, PkgConfig
find_package(PkgConfig)
find_package(LAPACK REQUIRED) # needed for some of the integrated test routines, also calls find_package(BLAS)

# =================================== Python
# this module looks preferably for version 3 of Python. If not found, version 2 is searched
Expand Down Expand Up @@ -136,11 +141,6 @@ Intel MPI compiler wrappers. Check the INSTALL.md for more information.")
endif ()
endif ()

# =================================== OpenMP and OpenMP/offload backend
if (USE_OPENMP)
find_package(OpenMP REQUIRED)
endif ()

# =================================== SMM (Small Matrix-Matrix multiplication)
if (USE_SMM MATCHES "blas")
message("-- Using BLAS for Small Matrix Multiplication")
Expand Down
3 changes: 2 additions & 1 deletion CONTRIBUTING.md
Original file line number Diff line number Diff line change
Expand Up @@ -11,7 +11,7 @@ DBCSR developers can find additional information on the [Development](https://gi

## Fortran Code conventions

The code can be formatted with the prettify tool by running `make -j pretty`.
The code is automatically formatted (via pre-commit hooks) by the [prettify tool](https://github.com/pseewald/fprettify/).

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.
Expand All @@ -26,5 +26,6 @@ Please make sure that you follow the following code conventions (based on [CP2K
10. Each preprocessor flag should start with two underscores and be documented in the [documentation](./docs/guide/3-developer-guide/3-programming/1-overview/index.md#list-of-macros-used-in-the-code).
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.
12. If you are including files (i.e. macro `#include`), note that the base directory is `src`, please use relative path to it (e.g. `#include "base/dbcsr_base_uses.f90"` instead of `#include "../base/dbcsr_base_uses.f90"`).
13. All Fortran keywords (`FUNCTION`, `SUBROUTINE`, data types...) must be in capital letters.

**Most important, please avoid committing dead code and useless comments!**
2 changes: 1 addition & 1 deletion VERSION
Original file line number Diff line number Diff line change
@@ -1,6 +1,6 @@
MAJOR = 2
MINOR = 1
PATCH = 0-rc11
PATCH = 0-rc12
# A specific DATE (YYYY-MM-DD) fixes an official release, otherwise
# it is considered Development version.
DATE =
173 changes: 173 additions & 0 deletions cmake/CheckFortranSourceRuns.cmake
Original file line number Diff line number Diff line change
@@ -0,0 +1,173 @@
# Distributed under the OSI-approved BSD 3-Clause License. See accompanying
# file Copyright.txt or https://cmake.org/licensing for details.

#[=======================================================================[.rst:
CheckFortranSourceRuns
----------------------
Check if given Fortran source compiles and links into an executable and can
subsequently be run.
.. command:: check_fortran_source_runs
.. code-block:: cmake
check_fortran_source_runs(<code> <resultVar>
[SRC_EXT <extension>])
Check that the source supplied in ``<code>`` can be compiled as a Fortran source
file, linked as an executable and then run. The ``<code>`` must be a Fortran program
containing at least an ``end`` statement--for example:
.. code-block:: cmake
check_fortran_source_runs("real :: x[*]; call co_sum(x); end" F2018coarrayOK)
This command can help avoid costly build processes when a compiler lacks support
for a necessary feature, or a particular vendor library is not compatible with
the Fortran compiler version being used. Some of these failures only occur at runtime
instead of linktime, and a trivial runtime example can catch the issue before the
main build process.
If the ``<code>`` could be built and run
successfully, the internal cache variable specified by ``<resultVar>`` will
be set to 1, otherwise it will be set to an value that evaluates to boolean
false (e.g. an empty string or an error message).
By default, the test source file will be given a ``.F90`` file extension. The
``SRC_EXT`` option can be used to override this with ``.<extension>`` instead.
The underlying check is performed by the :command:`try_run` command. The
compile and link commands can be influenced by setting any of the following
variables prior to calling ``check_fortran_source_runs()``:
``CMAKE_REQUIRED_FLAGS``
Additional flags to pass to the compiler. Note that the contents of
:variable:`CMAKE_Fortran_FLAGS <CMAKE_<LANG>_FLAGS>` and its associated
configuration-specific variable are automatically added to the compiler
command before the contents of ``CMAKE_REQUIRED_FLAGS``.
``CMAKE_REQUIRED_DEFINITIONS``
A :ref:`;-list <CMake Language Lists>` of compiler definitions of the form
``-DFOO`` or ``-DFOO=bar``. A definition for the name specified by
``<resultVar>`` will also be added automatically.
``CMAKE_REQUIRED_INCLUDES``
A :ref:`;-list <CMake Language Lists>` of header search paths to pass to
the compiler. These will be the only header search paths used by
``try_run()``, i.e. the contents of the :prop_dir:`INCLUDE_DIRECTORIES`
directory property will be ignored.
``CMAKE_REQUIRED_LINK_OPTIONS``
A :ref:`;-list <CMake Language Lists>` of options to add to the link
command (see :command:`try_run` for further details).
``CMAKE_REQUIRED_LIBRARIES``
A :ref:`;-list <CMake Language Lists>` of libraries to add to the link
command. These can be the name of system libraries or they can be
:ref:`Imported Targets <Imported Targets>` (see :command:`try_run` for
further details).
``CMAKE_REQUIRED_QUIET``
If this variable evaluates to a boolean true value, all status messages
associated with the check will be suppressed.
The check is only performed once, with the result cached in the variable
named by ``<resultVar>``. Every subsequent CMake run will re-use this cached
value rather than performing the check again, even if the ``<code>`` changes.
In order to force the check to be re-evaluated, the variable named by
``<resultVar>`` must be manually removed from the cache.
#]=======================================================================]

include_guard(GLOBAL)

macro(CHECK_Fortran_SOURCE_RUNS SOURCE VAR)
if(NOT DEFINED "${VAR}")
set(_SRC_EXT)
set(_key)
foreach(arg ${ARGN})
if("${arg}" MATCHES "^(SRC_EXT)$")
set(_key "${arg}")
elseif(_key)
list(APPEND _${_key} "${arg}")
else()
message(FATAL_ERROR "Unknown argument:\n ${arg}\n")
endif()
endforeach()
if(NOT _SRC_EXT)
set(_SRC_EXT F90)
endif()
if(CMAKE_REQUIRED_LINK_OPTIONS)
set(CHECK_Fortran_SOURCE_COMPILES_ADD_LINK_OPTIONS
LINK_OPTIONS ${CMAKE_REQUIRED_LINK_OPTIONS})
else()
set(CHECK_Fortran_SOURCE_COMPILES_ADD_LINK_OPTIONS)
endif()
if(CMAKE_REQUIRED_LIBRARIES)
set(CHECK_Fortran_SOURCE_COMPILES_ADD_LIBRARIES
LINK_LIBRARIES ${CMAKE_REQUIRED_LIBRARIES})
else()
set(CHECK_Fortran_SOURCE_COMPILES_ADD_LIBRARIES)
endif()
if(CMAKE_REQUIRED_INCLUDES)
set(CHECK_Fortran_SOURCE_COMPILES_ADD_INCLUDES
"-DINCLUDE_DIRECTORIES:STRING=${CMAKE_REQUIRED_INCLUDES}")
else()
set(CHECK_Fortran_SOURCE_COMPILES_ADD_INCLUDES)
endif()
file(WRITE "${CMAKE_BINARY_DIR}${CMAKE_FILES_DIRECTORY}/CMakeTmp/src.${_SRC_EXT}"
"${SOURCE}\n")

if(NOT CMAKE_REQUIRED_QUIET)
message(CHECK_START "Performing Test ${VAR}")
endif()
try_run(${VAR}_EXITCODE ${VAR}_COMPILED
${CMAKE_BINARY_DIR}
${CMAKE_BINARY_DIR}${CMAKE_FILES_DIRECTORY}/CMakeTmp/src.${_SRC_EXT}
COMPILE_DEFINITIONS -D${VAR} ${CMAKE_REQUIRED_DEFINITIONS}
${CHECK_Fortran_SOURCE_COMPILES_ADD_LINK_OPTIONS}
${CHECK_Fortran_SOURCE_COMPILES_ADD_LIBRARIES}
CMAKE_FLAGS -DCOMPILE_DEFINITIONS:STRING=${CMAKE_REQUIRED_FLAGS}
-DCMAKE_SKIP_RPATH:BOOL=${CMAKE_SKIP_RPATH}
"${CHECK_Fortran_SOURCE_COMPILES_ADD_INCLUDES}"
COMPILE_OUTPUT_VARIABLE OUTPUT
RUN_OUTPUT_VARIABLE RUN_OUTPUT)

# if it did not compile make the return value fail code of 1
if(NOT ${VAR}_COMPILED)
set(${VAR}_EXITCODE 1)
endif()
# if the return value was 0 then it worked
if("${${VAR}_EXITCODE}" EQUAL 0)
set(${VAR} 1 CACHE INTERNAL "Test ${VAR}")
if(NOT CMAKE_REQUIRED_QUIET)
message(CHECK_PASS "Success")
endif()
file(APPEND ${CMAKE_BINARY_DIR}${CMAKE_FILES_DIRECTORY}/CMakeOutput.log
"Performing Fortran SOURCE FILE Test ${VAR} succeeded with the following output:\n"
"${OUTPUT}\n"
"...and run output:\n"
"${RUN_OUTPUT}\n"
"Return value: ${${VAR}}\n"
"Source file was:\n${SOURCE}\n")
else()
if(CMAKE_CROSSCOMPILING AND "${${VAR}_EXITCODE}" MATCHES "FAILED_TO_RUN")
set(${VAR} "${${VAR}_EXITCODE}")
else()
set(${VAR} "" CACHE INTERNAL "Test ${VAR}")
endif()

if(NOT CMAKE_REQUIRED_QUIET)
message(CHECK_FAIL "Failed")
endif()
file(APPEND ${CMAKE_BINARY_DIR}${CMAKE_FILES_DIRECTORY}/CMakeError.log
"Performing Fortran SOURCE FILE Test ${VAR} failed with the following output:\n"
"${OUTPUT}\n"
"...and run output:\n"
"${RUN_OUTPUT}\n"
"Return value: ${${VAR}_EXITCODE}\n"
"Source file was:\n${SOURCE}\n")
endif()
endif()
endmacro()
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