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DBCSR: Distributed Block Compressed Sparse Row matrix library

Home Page: https://cp2k.github.io/dbcsr/

License: GNU General Public License v2.0

Makefile 0.50% C++ 4.20% Fortran 74.45% C 8.38% Shell 1.73% Python 7.40% Gnuplot 0.09% CMake 2.59% Jupyter Notebook 0.53% Roff 0.12%

cp2k blas matrix-multiplication gemm cuda sparse-matrix openmp-parallelization mpi hpc linear-algebra

dbcsr's Introduction

DBCSR: Distributed Block Compressed Sparse Row matrix library

DBCSR is a library designed to efficiently perform sparse matrix-matrix multiplication, among other operations. It is MPI and OpenMP parallel and can exploit Nvidia and AMD GPUs via CUDA and HIP.

How to Install

Follow the installation guide.

Documentation

Documentation is available online for the latest release.

How to Cite

To cite DBCSR, use the following paper

@article{dbcsr,
	title = {{Sparse Matrix Multiplication: The Distributed Block-Compressed Sparse Row Library}},
	journal = {Parallel Computing},
	volume = {40},
	number = {5-6},
	year = {2014},
	issn = {0167-8191},
	author = {Urban Borstnik and Joost VandeVondele and Valery Weber and Juerg Hutter}
}

To cite the DBCSR software library, use:

@misc{dbcsr-software,
	author = {The CP2K Developers Group},
	title = {{DBCSR: Distributed Block Compressed Sparse Row matrix library}},
	publisher = {GitHub},
	journal = {GitHub repository},
	year = {2022},
	url = {https://github.com/cp2k/dbcsr}
}

Contributing to DBCSR

Your contribution to the project is welcome! Please see DBCSR's contribution guidelines and this wiki page. For any help, please notify the other developers.

dbcsr's People

Contributors

Stargazers

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dbcsr's Issues

DBCSR does not compile with enabled CUBLAS.

The error looks like acc_devmem_cptr does not work (it converts TYPE(acc_devmem_type) to c-ptr)
...dbcsr/src/mm/dbcsr_acc_operations.F:225:54:

   istat = libsmm_acc_transpose_cu(acc_devmem_cptr(trs_stack), &
                                                  1

Error: Type mismatch in argument 'this' at (1); passed TYPE(acc_devmem_type) to INTEGER(4)

dbcsr_api_c.F: use build system for conditional compilation

Currently there is a #ifdef __C_INTERFACE to disable the complete module when building without C interface support. This is actually a job for the build system.

cmake build doesn't have an option for libxsmm

README says that it can be used, but only Makefile.inc has code to enable it. cmake build doesn't have such option.

Extend dbcsr_performance_driver for transpose rectangular matrices

need check whether dbcsr_init_lib() has been called

If user forgets to call dbcsr_init_lib, he will not get a meaningful error message (but dbcsr_mm will crash). So we need a check for that.

Update file headers

Following the discussion on the CP2K-Dev ML: I think we should update the file headers at some point:

most of them only mention CP2K, not DBCSR specifically
many mention a copyright, but no license

Example from current:

dbcsr/src/dbcsr_api.F

Lines 1 to 4 in a6eea29

    
           !--------------------------------------------------------------------------------------------------! 
        
           !   CP2K: A general program to perform molecular dynamics simulations                              ! 
        
           !   Copyright (C) 2000 - 2018  CP2K developers group                                               ! 
        
           !--------------------------------------------------------------------------------------------------!

For the first part we need a good wording which declares DBCSR as its own project but retains the link to CP2K. For the second part I guess it would make sense to use a SPDX License Identifier

[WIP] Documentation

Macros for compiling the library
External library dependencies

Fortran runtime error

I get the following runtime error when trying to run cpp example:

At line 127 of file <dbcsr>/src/base/dbcsr_machine_posix.f90 (unit = 121245)
Fortran runtime error: Cannot open file '/proc/self/statm': No such file or directory

Test dbcsr_performance_driver doesn't work for non-square matrices

Error: Number of blocked rows does match blocked row distribution.

The problem could be in the creation of distribution and matrices

dbcsr/tests/dbcsr_performance_multiply.F

Line 531 in 9b6f733

CALL dbcsr_create(m_a, "Test for "//TRIM(dbcsr_name(matrix_a)), &

Make densification for GNU whenever CUBLAS is used

Multiple definition of constexpr symbols when used in different compilation units

cd dbcsr/
echo '#include <dbcsr.h>' > test_a.cc
echo '#include <dbcsr.h>' > test_b.cc
mpic++ -Isrc -c test_{a,b}.cc
mpic++ -shared -o test_api.so test_{a,b}.o

gives

/usr/lib64/gcc/x86_64-suse-linux/7/../../../../x86_64-suse-linux/bin/ld: test_b.o: in function `c_dbcsr_finalize_lib':
test_b.cc:(.text+0x0): multiple definition of `c_dbcsr_finalize_lib'; test_a.o:test_a.cc:(.text+0x0): first defined here
/usr/lib64/gcc/x86_64-suse-linux/7/../../../../x86_64-suse-linux/bin/ld: test_b.o: in function `c_dbcsr_distribution_new':
test_b.cc:(.text+0x2a): multiple definition of `c_dbcsr_distribution_new'; test_a.o:test_a.cc:(.text+0x2a): first defined here
/usr/lib64/gcc/x86_64-suse-linux/7/../../../../x86_64-suse-linux/bin/ld: test_b.o:(.rodata+0x240): multiple definition of `dbcsr::init_lib'; test_a.o:(.rodata+0x240): first defined here
/usr/lib64/gcc/x86_64-suse-linux/7/../../../../x86_64-suse-linux/bin/ld: test_b.o:(.rodata+0x248): multiple definition of `dbcsr::finalize_lib'; test_a.o:(.rodata+0x248): first defined here
/usr/lib64/gcc/x86_64-suse-linux/7/../../../../x86_64-suse-linux/bin/ld: test_b.o:(.rodata+0x250): multiple definition of `dbcsr::distribution_new'; test_a.o:(.rodata+0x250): first defined here
/usr/lib64/gcc/x86_64-suse-linux/7/../../../../x86_64-suse-linux/bin/ld: test_b.o:(.rodata+0x258): multiple definition of `dbcsr::distribution_release'; test_a.o:(.rodata+0x258): first defined here
/usr/lib64/gcc/x86_64-suse-linux/7/../../../../x86_64-suse-linux/bin/ld: test_b.o:(.rodata+0x260): multiple definition of `dbcsr::create_new_d'; test_a.o:(.rodata+0x260): first defined here
/usr/lib64/gcc/x86_64-suse-linux/7/../../../../x86_64-suse-linux/bin/ld: test_b.o:(.rodata+0x268): multiple definition of `dbcsr::finalize'; test_a.o:(.rodata+0x268): first defined here
/usr/lib64/gcc/x86_64-suse-linux/7/../../../../x86_64-suse-linux/bin/ld: test_b.o:(.rodata+0x270): multiple definition of `dbcsr::release'; test_a.o:(.rodata+0x270): first defined here
/usr/lib64/gcc/x86_64-suse-linux/7/../../../../x86_64-suse-linux/bin/ld: test_b.o:(.rodata+0x278): multiple definition of `dbcsr::print'; test_a.o:(.rodata+0x278): first defined here
/usr/lib64/gcc/x86_64-suse-linux/7/../../../../x86_64-suse-linux/bin/ld: test_b.o:(.rodata+0x280): multiple definition of `dbcsr::get_stored_coordinates'; test_a.o:(.rodata+0x280): first defined here
/usr/lib64/gcc/x86_64-suse-linux/7/../../../../x86_64-suse-linux/bin/ld: test_b.o:(.rodata+0x288): multiple definition of `dbcsr::put_block_d'; test_a.o:(.rodata+0x288): first defined here
/usr/lib64/gcc/x86_64-suse-linux/7/../../../../x86_64-suse-linux/bin/ld: test_b.o:(.rodata+0x290): multiple definition of `dbcsr::multiply_d'; test_a.o:(.rodata+0x290): first defined here
/usr/lib64/gcc/x86_64-suse-linux/7/../../../../x86_64-suse-linux/bin/ld: test_a.o: relocation R_X86_64_32 against `.bss' can not be used when making a shared object; recompile with -fPIC
/usr/lib64/gcc/x86_64-suse-linux/7/../../../../x86_64-suse-linux/bin/ld: test_b.o: relocation R_X86_64_32 against `.bss' can not be used when making a shared object; recompile with -fPIC
/usr/lib64/gcc/x86_64-suse-linux/7/../../../../x86_64-suse-linux/bin/ld: final link failed: nonrepresentable section on output
collect2: error: ld returned 1 exit status

reported by @jkn93 in PR #64

Seems we have to come up with a different idea on how to alias those functions in the header. Please note that according to the C++ standard (7.1.5) a constexpr function is being turned into an implicit inline function.

Include C/C++ code in documentation

File to add contributing-to-DBCSR.md, explanation of the build system (and how to hack it), and structure of the directories.

Add filtering to dbcsr_performance_driver

Unittest for C/C++ interface function

dbcsr_example_3.cpp hangs on dbcsr::finalize_lib(group)

dbcsr_example_3.cpp hangs on https://github.com/cp2k/dbcsr/blob/develop/examples/dbcsr_example_3.cpp#L134 , which calls c_dbcsr_finalize_lib_aux(&fcomm);.

p.s. [email protected], macOS mojave, [email protected]

[CI] setup macOS testing

dbcsr_api_c.F: broken with gcc-4.8.5 due to OPTIONAL in BIND(C) procedure

mpifort -c -O3 -g -fno-omit-frame-pointer -funroll-loops -ffast-math -fopenmp -D__MPI_VERSION=3 -D__parallel -D__SCALAPACK -D__STATM_TOTAL -ffree-form -std=f2003 -fimplicit-none -ffree-line-length-512 -Werror=aliasing -Werror=ampersand -Werror=c-binding-type -Werror=intrinsic-shadow -Werror=intrinsics-std -Werror=line-truncation -Werror=tabs -Werror=realloc-lhs-all -Werror=target-lifetime -Werror=underflow -Werror=unused-but-set-variable -Werror=unused-variable -Werror=unused-dummy-argument -Werror=conversion  -D__SHORT_FILE__="\"dbcsr_tensor_types.F\"" -I'/users/tiziano/work/dbcsr/dbcsr-fork/src/tensors/' -I'/users/tiziano/work/dbcsr/dbcsr-fork/src' dbcsr_tensor_types.F90 
/users/tiziano/work/dbcsr/dbcsr-fork/src/dbcsr_api_c.F:229.116:

a, transb, alpha, c_matrix_a, c_matrix_b, beta, c_matrix_c, retain_sparsity) &
                                                                           1
Error: TS 29113: Variable 'retain_sparsity' at (1) with OPTIONAL attribute in procedure 'c_dbcsr_multiply_d' which is BIND(C)

I guess this is intentional and requires 2008+TS support in the compiler, but there is no hint in the README about that fact.

Remove "split_thread" in the old parameters file for CUDA

Include new prettify

New prettify from https://github.com/pseewald/fprettify as submodule
Unfortunately, the new prettify "forces" make to always run the target since it always updates the file, even there were no changes!

CUBLAS failed with some CP2K tests

** On entry to DGEMM parameter number 10 had an illegal value

Bug in Cannon

Bug in Cannon introduced with the commit for improving multiplications with virtual images. The bug appears on PizDaint (Ilia found it) when a square grid is used

dbcsr_test_csr_conversions.x hangs when built using Intel toolchain

Summary
I have attempted building dbcsr with different toolchains. Using GCC/OpenMPI/refblas/reflapack, I have no issues running all the tests with make test. However, when I use the Intel compiler, Intel MPI and MKL, dbcsr_test_csr_conversions.x hangs forever inside dbcsr_zero. The other tests seem to work fine.

Details
I'm using the Intel compiler and libraries as included in Parallel Studio XE 2018. I checked out the current head of the develop branch (7070fc8) and patched Makefile.inc as follows to use the Intel toolchain:

@@ -1,6 +1,6 @@
 
-CC          = gcc
-CPP         =
-FC          = mpifort
-LD          = mpifort
+CC          = mpiicc
+CPP         = mpiicc
+FC          = mpiifort
+LD          = mpiifort
 AR          = ar -r
@@ -32,3 +32,3 @@ endif
 LDFLAGS     = $(FCFLAGS)
-LIBS        = -L${SCALAPACK_PATH}/lib -lscalapack -lreflapack -lrefblas
+LIBS        = -mkl

Building throws lots of the following warnings but completes successfully.

ifort: command line warning #10006: ignoring unknown option '-ffree-form'
ifort: command line warning #10006: ignoring unknown option '-std=f2003'
ifort: command line warning #10006: ignoring unknown option '-fimplicit-none'
ifort: command line warning #10006: ignoring unknown option '-ffree-line-length-512'
ifort: command line warning #10157: ignoring option '-W'; argument is of wrong type

make test however stalls when running dbcsr_test_csr_conversions.x and consumes 400% CPU (determined by $OMP_NUM_THREADS). gdb shows the following:

dbcsr_zero (matrix_a=<error reading variable: Cannot access memory at address 0x1>) at /scratch/pc2-mitarbeiter/lass/priv/git/dbcsr.intel/src/ops/dbcsr_operations.F:264
264	         matrix_a%data_area%d%r_dp = 0.0_dp
Missing separate debuginfos, use: debuginfo-install glibc-2.17-196.el7.x86_64 libgcc-4.8.5-4.el7.x86_64 numactl-devel-2.0.9-5.el7_1.x86_64
(gdb) info threads
  Id   Target Id         Frame 
  4    Thread 0x2aaab284b780 (LWP 7242) "dbcsr_test_csr_" 0x0000000000596cd7 in dbcsr_zero (matrix_a=<error reading variable: Cannot access memory at address 0x1f>) at /scratch/pc2-mitarbeiter/lass/priv/git/dbcsr.intel/src/ops/dbcsr_operations.F:264
  3    Thread 0x2aaab2c4c800 (LWP 7243) "dbcsr_test_csr_" 0x0000000000596cb7 in dbcsr_zero (matrix_a=<error reading variable: Cannot access memory at address 0x3d>) at /scratch/pc2-mitarbeiter/lass/priv/git/dbcsr.intel/src/ops/dbcsr_operations.F:264
  2    Thread 0x2aaabb04d880 (LWP 7244) "dbcsr_test_csr_" 0x0000000000596cbe in dbcsr_zero (matrix_a=<error reading variable: Cannot access memory at address 0x5b>) at /scratch/pc2-mitarbeiter/lass/priv/git/dbcsr.intel/src/ops/dbcsr_operations.F:264
* 1    Thread 0x2aaaaaae9200 (LWP 7237) "dbcsr_test_csr_" dbcsr_zero (matrix_a=<error reading variable: Cannot access memory at address 0x1>) at /scratch/pc2-mitarbeiter/lass/priv/git/dbcsr.intel/src/ops/dbcsr_operations.F:264
(gdb) bt
#0  dbcsr_zero (matrix_a=<error reading variable: Cannot access memory at address 0x1>) at /scratch/pc2-mitarbeiter/lass/priv/git/dbcsr.intel/src/ops/dbcsr_operations.F:264
#1  dbcsr_operations::dbcsr_set_d (matrix=<error reading variable: Cannot access memory at address 0x1e>, alpha=<error reading variable: Cannot access memory at address 0x1>) at /scratch/pc2-mitarbeiter/lass/priv/git/dbcsr.intel/src/ops/dbcsr_operations.f90:258
#2  0x00002aaaaf2b1ac3 in __kmp_invoke_microtask () from /upb/departments/pc2/software/INTEL/ps_xe_2018/compilers_and_libraries_2018.0.128/linux/compiler/lib/intel64/libiomp5.so
#3  0x00002aaaaf280257 in __kmp_invoke_task_func (gtid=30) at ../../src/kmp_runtime.cpp:7138
#4  0x00002aaaaf281498 in __kmp_fork_call (loc=0x1e, gtid=1, call_context=fork_context_gnu, argc=-1318061824, microtask=0x1, invoker=0x0, ap=0x7fffffff7f80) at ../../src/kmp_runtime.cpp:2406
#5  0x00002aaaaf2587de in __kmpc_fork_call (loc=0x1e, argc=1, microtask=0x0) at ../../src/kmp_csupport.cpp:341
#6  0x0000000000596e07 in dbcsr_zero (matrix_a=...) at /scratch/pc2-mitarbeiter/lass/priv/git/dbcsr.intel/src/ops/dbcsr_operations.F:263
#7  dbcsr_operations::dbcsr_set_d (matrix=<error reading variable: Cannot access memory at address 0x1e>, alpha=<error reading variable: Cannot access memory at address 0x1>) at /scratch/pc2-mitarbeiter/lass/priv/git/dbcsr.intel/src/ops/dbcsr_operations.f90:258
#8  0x000000000055d695 in dbcsr_transformations::dbcsr_complete_redistribute (matrix=<error reading variable: Cannot access memory at address 0x1e>, redist=<error reading variable: Cannot access memory at address 0x1>, keep_sparsity=<error reading variable: Cannot access memory at address 0x0>)
    at /scratch/pc2-mitarbeiter/lass/priv/git/dbcsr.intel/src/ops/dbcsr_transformations.F:1640
#9  0x0000000000572326 in dbcsr_csr_conversions::convert_dbcsr_to_csr (dbcsr_mat=<error reading variable: Cannot access memory at address 0x1e>, csr_mat=<error reading variable: Cannot access memory at address 0x1>) at /scratch/pc2-mitarbeiter/lass/priv/git/dbcsr.intel/src/ops/dbcsr_csr_conversions.F:1122
#10 0x0000000000407d6f in csr_conversion_test (dbcsr_mat=..., csr_mat=..., norm=<optimized out>, eps=<optimized out>) at /scratch/pc2-mitarbeiter/lass/priv/git/dbcsr.intel/tests/dbcsr_test_csr_conversions.F:161
#11 dbcsr_test_csr_conversions () at /scratch/pc2-mitarbeiter/lass/priv/git/dbcsr.intel/tests/dbcsr_test_csr_conversions.F:113
#12 0x0000000000406c1e in main ()
#13 0x00002aaab0fc6c05 in __libc_start_main () from /lib64/libc.so.6
#14 0x0000000000406b29 in _start ()

Suspecting a threading issue I already attempted linking against sequential mkl using -mkl=sequential and setting $OMP_NUM_THREADS to 1. However, this did not help.

Do you have any idea what could be the issue here or how to proceed in debugging this?

[cmake] introduce blacklist facilities

we know that certain OpenMPI, compiler or BLAS/LAPACK versions are broken

to reduce the workload it might be beneficial to maintain a list of broken deps in CMake

CMake: install target missing

I am sure you are aware of this, but CMake build lacks install target.

Probably, this should be (in case of a general out-of-source build):

<CMAKE_BUILD_DIR>/src/*.mod -> prefix/include/*
<CMAKE_BUILD_DIR>/src/*.a|so|dylib -> prefix/lib/*
<CMAKE_SOURCE_DIR>/src/*.h -> prefix/include/*

Include loggers and timers creation in dbcsr_init_lib/finalize

CMake: Parallel build issue for tests

i know that cmake is experimental, nonetheless I think the errors are not CMake specific:

f951: Fatal Error: Can't rename module file ‘dbcsr_test_add.mod0’ to ‘dbcsr_test_add.mod’: No such file or directory
f951: Fatal Error: Can't rename module file ‘dbcsr_test_multiply.mod0’ to ‘dbcsr_test_multiply.mod’: No such file or directory
Error copying Fortran module "tests/dbcsr_test_add.mod".  Tried "tests/DBCSR_TEST_ADD.mod" and "tests/dbcsr_test_add.mod".

I am building on macOS with [email protected] and default make. I will try gnu make to see if there is any difference...

dbcsr_make_undense works strange

dbcsr/src/mm/dbcsr_mm.F

Line 1019 in 1d923e0

CALL dbcsr_make_undense(product_matrix, matrix_c_local, &

in dbcsr_make_undense number of blocks (% nblks ) is copied from distribution nblkrows_local*nblkcols_local. This gives wrong number of blocks for the matrix which has 0 blocks on a current rank.

[libcusmm] libcusmm_unittest_transpose test failure

On our K20X system, the libcusmm_unittest_transpose test fails with the following message:

13/14 Test #13: libcusmm_unittest_transpose ...........................***Failed    2.43 sec
# Libcusmm has 295 blocksizes for transposition
Cannot transpose matrices with dimensions above 80, got (256 x 16)

@shoshijak is this CUDA arch or kernel dependent?

setup CI to build proper release tarball upon tagging

pre-release tarbal does not contain bundled fypp

Remove path dependency in the GPU kernel generation

@shoshijak
Currently, we are hard-coding the path to the kernels (in the file libcusmm.cpp) by setting the external macro DBCSRHOME.

#define KERNEL_FILES_PATH DBCSRHOME "/src/acc/libsmm_acc/libcusmm/kernels/"

The reason for that is because we set the include directory:

const std::string kernel_files_path = KERNEL_FILES_PATH;
const std::string include_opt = "-I=" + kernel_files_path;

The only header I see is cusmm_common.h, which is a bunch of macro definitions.
Would it be possible to hack the

generate_kernels.py

and embed the entire cusmm_common.h in a variable, such that we don't need any include (and path) anymore? Then we can obtain the kernel codes by adding the header string + the kernel string...

CMake: CUDA option/detection missing

Add test of transpose kernels to libcusmm_unittest

Currently, libcusmm_unittest only tests multiplication.
I'm on it ...

Tests hang

It stays this way forever:

Running tests...
/usr/local/bin/ctest --force-new-ctest-process 
Test project /usr/ports/math/dbcsr/work/.build
      Start  1: dbcsr_perf:inputs/test_rect1_dense.perf

FreeBSD 11.2 amd64

[cmake] set -D__ACCELERATE on macOS if building with the Accelerate framework

is this still needed? https://developer.apple.com/documentation/accelerate/blas suggests that sdot in Accelerate returns a float, but the __ACCELERATE defs suggest a double:

#if defined (__ACCELERATE)
      REAL(KIND=real_8), EXTERNAL                        :: SCNRM2, SDOT
#else
      REAL(KIND=real_4), EXTERNAL                        :: SCNRM2, SDOT
#endif

Putblock: check if the block has the right dimensions (and return it was OK)

Include a version file of the library

@dev-zero is suggesting to have it in the build system

[cmake] installation should contain FooConfig.cmake

the code snippet #55 (comment) is not the best way of finding an external dbcsr library from a downstream project.

find_package() by downstream project shall be called in "config" mode, see stackoverflow for discussion and example.

One could do it with

CONFIGURE_FILE(
  ${CMAKE_SOURCE_DIR}/cmake/FooConfig.cmake.in
  ${CMAKE_BINARY_DIR}/FooConfig.cmake
  @ONLY
)

followed by

install (FILES
         "${CMAKE_CURRENT_BINARY_DIR}/FooConfig.cmake"
         DESTINATION "lib/cmake/Foo")

where FooConfig.cmake.in would contain things like

SET(Foo_INCLUDE_DIRS "...")
SET(Foo_LIBRARIES "...")

p.s. There should probably be components as well for this case, namely c and fortran, but that I have no idea about.

Modify parameters_K20X.txt to replace “largeDB” by “largeDB1”

Recipe for using DBCSR/develop in CP2K

It would be handy to have a recipe for using DBCSR/develop in CP2K. The recipe is not meant to touch open questions (Git-submodules, etc.), but rather meant to have at least a list of (manual) steps to follow. It may also serve as a work-item to initially harmonize both sources (CP2K build system to account for renamed files, etc.).

Use a centralized DEBUG flag

Drop all

LOGICAL, PARAMETER :: debug_mod = .FALSE.
LOGICAL, PARAMETER :: careful_mod = .FALSE.

....

IF (debug_mod) THEN
      ...
 ENDIF

IF (careful_mod) THEN
      ...
 ENDIF

Automate sync to CP2K SVN

The setup on a worker which is going to fetch Git commits in a bunch and pushes them to CP2K SVN could look as follows if we do not want to replicate the complete history from DBCSR in SVN anymore.

Initial setup:

svn co https://svn.code.sf.net/p/cp2k/code/trunk/cp2k/exts/dbcsr /tmp/dbcsr-sync
cd /tmp/dbcsr-sync
git init
git remote add origin https://github.com/cp2k/dbcsr.git
git fetch origin
git checkout -b master --track origin/master

# make sure .git is never added
echo '.git' >> .svnignore

The task runner would then have to do something along the lines:

cd /tmp/dbcsr-sync

git rev-parse HEAD
curr_hash=$(git rev-parse HEAD)
git pull --rebase

# adding new files is easy, simply force-add everything
svn add --force .
# removing files is a bit trickier
svn status | sed -e '/^!/!d' -e 's/^!//' | xargs svn rm

curr_hash=$(git rev-parse HEAD)

commit_msg=$(mktemp)
echo "Updating DBCSR from git @{$curr_hash}" > "${commit_msg}"
git log "${prev_hash}..${curr_hash}" >> "${commit_msg}"
svn commit --file "${commit_msg}"
rm "${commit_msg}"

This would result in squashed commits.

Other options/variations:

replicate individual commits via git-svn or custom scripts
do not pull from master (which is supposed to be stable) but yet another sync-to-CP2K branch

Add a check in the makefile to verify is fypp is installed

This check is required when people download DBCSR as a zip file and they don't get fypp included (since it is a submodule). In this case, a message like:
Fypp is not installed in the default position ..., please install it and use make FYPPEXE=<> ... to point to it.

File extensions in the Makefile

I see that the makefile is checking for these file extensions:

OBJ_SRC_FILES = $(shell cd $(SRCDIR); find . -name ".F")
OBJ_SRC_FILES += $(shell cd $(SRCDIR); find . -name ".c")
OBJ_SRC_FILES += $(shell cd $(SRCDIR); find . -name ".cpp")
OBJ_SRC_FILES += $(shell cd $(SRCDIR); find . -name ".cxx")
OBJ_SRC_FILES += $(shell cd $(SRCDIR); find . -name "*.cc")

However, we have only targets for .F, .c, .cpp (and .cu).
Should we remove those extensions?

Remove conventions checker

'dbcsr_trace_ab' is only correct for a symmetric matrix 'b'

This is a rather minor issue, since qc-developers will usually use this with real symmetric matrices,
e.g., Tr[PF] or Tr[PS], which will work just fine. To be formally correct, one could either rename this
function to 'dot_ab' or actually transpose matrix b.

WITH_SMM=blas
WITH_SMM=libxsmm
WITH_SMM=libsmm

setup bug-reporting templates

with examples on how to obtain the required information we need to be able to reproduce the problem for:

MPI implementation and version
compiler vendor, version, flags
OS/platform
BLAS/LAPACK implementation and versions
CUDA compiler version and target platform

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	! CP2K: A general program to perform molecular dynamics simulations !
	! Copyright (C) 2000 - 2018 CP2K developers group !
	!--------------------------------------------------------------------------------------------------!

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DBCSR: Distributed Block Compressed Sparse Row matrix library

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