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Merge pull request #3881 from akohlmey/collected-small-changes

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Collected small changes and fixes
This commit is contained in:
Axel Kohlmeyer
2023-08-15 20:40:30 -04:00
committed by GitHub
parent dad8081d55 cd9a5f8d8c
commit e3167fb83d
7 changed files with 23 additions and 14 deletions
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12
cmake/Modules/FindClangFormat.cmake
View File

@ -1,5 +1,7 @@
# Find clang-format
find_program(ClangFormat_EXECUTABLE NAMES clang-format
clang-format-17.0
clang-format-16.0
clang-format-15.0
clang-format-14.0
clang-format-13.0
@ -19,7 +21,7 @@ if(ClangFormat_EXECUTABLE)
OUTPUT_VARIABLE clang_format_version
ERROR_QUIET OUTPUT_STRIP_TRAILING_WHITESPACE)
if(clang_format_version MATCHES "^(Ubuntu |)clang-format version .*")
if(clang_format_version MATCHES "^(Ubuntu |Debian |)clang-format version .*")
# Arch Linux output:
# clang-format version 10.0.0
#
@ -32,9 +34,15 @@ if(ClangFormat_EXECUTABLE)
# Ubuntu 22.04 LTS output:
# Ubuntu clang-format version 14.0.0-1ubuntu1
#
# Debian 11 output:
# Debian clang-format version 11.0.1-2
#
# Debian 12 output:
# Debian clang-format version 14.0.6
#
# Fedora 36 output:
# clang-format version 14.0.5 (Fedora 14.0.5-1.fc36)
string(REGEX REPLACE "^(Ubuntu |)clang-format version ([0-9.]+).*"
string(REGEX REPLACE "^(Ubuntu |Debian |)clang-format version ([0-9.]+).*"
"\\2"
ClangFormat_VERSION
"${clang_format_version}")

9
doc/src/Howto_cmake.rst
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@ -1,10 +1,10 @@
Using CMake with LAMMPS tutorial
================================
Using CMake with LAMMPS
=======================
The support for building LAMMPS with CMake is a recent addition to
LAMMPS thanks to the efforts of Christoph Junghans (LANL) and Richard
Berger (LANL). One of the key strengths of CMake is that it is not
tied to a specific platform or build system and thus it generates the
tied to a specific platform or build system. Instead it generates the
files necessary to build and develop for different build systems and on
different platforms. Note, that this applies to the build system itself
not the LAMMPS code. In other words, without additional porting effort,
@ -32,7 +32,8 @@ program ``cmake`` (or ``cmake3``), a text mode interactive user
interface (TUI) program ``ccmake`` (or ``ccmake3``), or a graphical user
interface (GUI) program ``cmake-gui``. All of them are portable
software available on all supported platforms and can be used
interchangeably. The minimum required CMake version is 3.16.
interchangeably. As of LAMMPS version 2 August 2023, the minimum
required CMake version is 3.16.
All details about features and settings for CMake are in the `CMake
online documentation <https://cmake.org/documentation/>`_. We focus

7
doc/src/Speed_kokkos.rst
View File

@ -18,7 +18,7 @@ package was developed primarily by Christian Trott (Sandia) and Stan
Moore (Sandia) with contributions of various styles by others,
including Sikandar Mashayak (UIUC), Ray Shan (Sandia), and Dan Ibanez
(Sandia). For more information on developing using Kokkos abstractions
see the Kokkos `Wiki <https://github.com/kokkos/kokkos/wiki>`_.
see the `Kokkos Wiki <https://github.com/kokkos/kokkos/wiki>`_.
Kokkos currently provides support for 4 modes of execution (per MPI
task). These are Serial (MPI-only for CPUs and Intel Phi), OpenMP
@ -32,8 +32,9 @@ produce an executable compatible with a specific hardware.
Kokkos requires using a compiler that supports the c++17 standard. For
some compilers, it may be necessary to add a flag to enable c++17 support.
For example, the GNU compiler uses the -std=c++17 flag. For a list of
compilers that have been tested with the Kokkos library, see the Kokkos
`Wiki <https://kokkos.github.io/kokkos-core-wiki/requirements.html>`_.
compilers that have been tested with the Kokkos library, see the
`requirements document of the Kokkos Wiki
<https://kokkos.github.io/kokkos-core-wiki/requirements.html>`_.
.. admonition:: NVIDIA CUDA support
:class: note

3
lib/gpu/lal_dpd.cu
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@ -301,9 +301,10 @@ __kernel void k_dpd_fast(const __global numtyp4 *restrict x_,
__local numtyp4 coeff[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
__local numtyp sp_lj[4];
__local numtyp sp_sqrt[4];
if (tid<4)
if (tid<4) {
sp_lj[tid]=sp_lj_in[tid];
sp_sqrt[tid]=sp_sqrt_in[tid];
}
if (tid<MAX_SHARED_TYPES*MAX_SHARED_TYPES) {
coeff[tid]=coeff_in[tid];
}

2
src/compute_global_atom.cpp
View File

@ -438,8 +438,8 @@ void ComputeGlobalAtom::compute_peratom()
}
}
}
++m;
}
++m;
}
/* ----------------------------------------------------------------------

2
src/image.cpp
View File

@ -1384,7 +1384,7 @@ double *Image::color2rgb(const char *color, int index)
{0/255.0, 0/255.0, 139/255.0},
{0/255.0, 139/255.0, 139/255.0},
{184/255.0, 134/255.0, 11/255.0},
{169/255.0, 169/255.0, 169/255.0},
{69/255.0, 69/255.0, 69/255.0},
{0/255.0, 100/255.0, 0/255.0},
{189/255.0, 183/255.0, 107/255.0},
{139/255.0, 0/255.0, 139/255.0},

2
unittest/formats/CMakeLists.txt
View File

@ -41,8 +41,6 @@ set_tests_properties(TextFileReader PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${
add_executable(test_file_operations test_file_operations.cpp)
target_link_libraries(test_file_operations PRIVATE lammps GTest::GMock)
add_test(NAME FileOperations COMMAND test_file_operations)
# try to mitigate possible OpenMPI bug
set_tests_properties(TextFileReader PROPERTIES ENVIRONMENT "OMPI_MCA_sharedfp=\"^sm\"")
add_executable(test_dump_atom test_dump_atom.cpp)
target_link_libraries(test_dump_atom PRIVATE lammps GTest::GMock)