Merge branch 'collected-small-changes' into variable-vector-wildcard
This commit is contained in:
@ -21,12 +21,13 @@ Examples
|
||||
|
||||
.. code-block:: LAMMPS
|
||||
|
||||
units real
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||||
compute cos all viscosity/cos
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||||
variable V equal c_cos[7]
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||||
variable A equal 0.02E-5
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variable A equal 0.02E-5 # A/fs^2
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variable density equal density
|
||||
variable lz equal lz
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variable reciprocalViscosity equal v_V/${A}/v_density*39.4784/v_lz/v_lz*100
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variable reciprocalViscosity equal v_V/${A}/v_density*39.4784/v_lz/v_lz*100 # 1/(Pa*s)
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||||
|
||||
Description
|
||||
"""""""""""
|
||||
|
||||
@ -13,7 +13,7 @@ Syntax
|
||||
|
||||
* ID, group-ID are documented in :doc:`fix <fix>` command
|
||||
* accelerate/cos = style name of this fix command
|
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* value = amplitude of acceleration (in unit of force/mass)
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||||
* value = amplitude of acceleration (in unit of velocity/time)
|
||||
|
||||
|
||||
Examples
|
||||
|
||||
@ -31,17 +31,17 @@ done
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if (test $1 = 1) then
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|
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CONFIGSCRIPT=none
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||||
if ( test `which adios2-config 2>> /dev/null` ) then
|
||||
if ( type adios2-config > /dev/null 2>&1 ) then
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||||
CONFIGSCRIPT=adios2-config
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||||
elif ( ! test -z "$ADIOS2_DIR" ) then
|
||||
if ( test `which $ADIOS2_DIR/bin/adios2-config` ) then
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if ( type $ADIOS2_DIR/bin/adios2-config > /dev/null 2>&1 ) then
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CONFIGSCRIPT=$ADIOS2_DIR/bin/adios2-config
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else
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||||
echo "ERROR: ADIOS2_DIR environment variable is set but" \
|
||||
"\$ADIOS2_DIR/bin/adios2-config does not exist"
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||||
fi
|
||||
elif ( ! test -z "$ADIOS_DIR" ) then
|
||||
if ( test `which $ADIOS_DIR/bin/adios2-config` ) then
|
||||
if ( type $ADIOS_DIR/bin/adios2-config > /dev/null 2>&1 ) then
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||||
CONFIGSCRIPT=$ADIOS_DIR/bin/adios2-config
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else
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echo "ERROR: ADIOS_DIR environment variable is set but" \
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||||
|
||||
@ -46,7 +46,7 @@ action mliap_model_python_couple.pyx python_impl.cpp
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# edit 2 Makefile.package files to include/exclude package info
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if (test $1 = 1) then
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if (test "$(type cythonize 2> /dev/null)" != "" && test -e ../python_impl.cpp) then
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if (type cythonize > /dev/null 2>&1 && test -e ../python_impl.cpp) then
|
||||
if (test -e ../Makefile.package) then
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sed -i -e 's|^PKG_INC =[ \t]*|&-DMLIAP_PYTHON |' ../Makefile.package
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||||
fi
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@ -69,7 +69,7 @@ elif (test $1 = 0) then
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sed -i -e '/^include.*python.*mliap_python.*$/d' ../Makefile.package.settings
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|
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elif (test $1 = 2) then
|
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if (type cythonize 2>&1 > /dev/null && test -e ../python_impl.cpp) then
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if (type cythonize > /dev/null 2>&1 && test -e ../python_impl.cpp) then
|
||||
if (test -e ../Makefile.package) then
|
||||
sed -i -e 's/[^ \t]*-DMLIAP_PYTHON[^ \t]* //g' ../Makefile.package
|
||||
fi
|
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@ -1195,11 +1195,9 @@ void Input::shell()
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if (me == 0) {
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for (int i = 1; i < narg; i++) {
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rv = (platform::mkdir(arg[i]) < 0) ? errno : 0;
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MPI_Reduce(&rv,&err,1,MPI_INT,MPI_MAX,0,world);
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errno = err;
|
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if (err != 0)
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error->warning(FLERR, "Shell command 'mkdir {}' failed with error '{}'",
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arg[i],utils::getsyserror());
|
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if (rv != 0)
|
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error->warning(FLERR, "Shell command 'mkdir {}' failed with error '{}'", arg[i],
|
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utils::getsyserror());
|
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}
|
||||
}
|
||||
} else if (strcmp(arg[0],"mv") == 0) {
|
||||
|
||||
@ -56,8 +56,7 @@ namespace utils {
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* \param cmd name of the failing command
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* \param error pointer to Error class instance (for abort) or nullptr */
|
||||
|
||||
[[noreturn]] void missing_cmd_args(const std::string &file, int line, const std::string &cmd,
|
||||
Error *error);
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||||
void missing_cmd_args(const std::string &file, int line, const std::string &cmd, Error *error);
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||||
|
||||
/* Internal function handling the argument list for logmesg(). */
|
||||
|
||||
|
||||
125
tools/singularity/fedora36_mingw.def
Normal file
125
tools/singularity/fedora36_mingw.def
Normal file
@ -0,0 +1,125 @@
|
||||
BootStrap: docker
|
||||
From: fedora:36
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||||
|
||||
%post
|
||||
dnf -y update
|
||||
dnf -y install vim-enhanced git file make cmake patch which file Lmod \
|
||||
ninja-build clang clang-tools-extra libomp-devel libubsan libasan libtsan \
|
||||
diffutils dos2unix findutils rsync python-devel libjpeg-devel libpng-devel \
|
||||
ccache gcc-c++ gcc-gfortran gdb valgrind eigen3-devel openblas-devel \
|
||||
openmpi-devel mpich-devel fftw-devel voro++-devel gsl-devel hdf5-devel \
|
||||
netcdf-devel netcdf-cxx-devel netcdf-mpich-devel netcdf-openmpi-devel \
|
||||
readline-devel python3-pyyaml python3-Cython \
|
||||
mingw-filesystem-base mingw32-nsis mingw-binutils-generic \
|
||||
mingw32-filesystem mingw32-pkg-config \
|
||||
mingw64-filesystem mingw64-pkg-config \
|
||||
mingw32-crt mingw32-headers mingw32-binutils \
|
||||
mingw64-crt mingw64-headers mingw64-binutils \
|
||||
mingw32-cpp mingw32-gcc mingw32-gcc-gfortran mingw32-gcc-c++ \
|
||||
mingw64-cpp mingw64-gcc mingw64-gcc-gfortran mingw64-gcc-c++ \
|
||||
mingw32-libgomp mingw64-libgomp \
|
||||
mingw32-winpthreads mingw64-winpthreads \
|
||||
mingw32-eigen3 mingw64-eigen3 \
|
||||
mingw32-fftw mingw64-fftw \
|
||||
mingw32-libjpeg-turbo mingw64-libjpeg-turbo \
|
||||
mingw32-libpng mingw64-libpng \
|
||||
mingw32-python3 mingw64-python3 \
|
||||
mingw32-python3-numpy mingw64-python3-numpy \
|
||||
mingw32-python3-pyyaml mingw64-python3-pyyaml \
|
||||
mingw32-python3-setuptools mingw64-python3-setuptools \
|
||||
mingw32-readline mingw64-readline \
|
||||
mingw32-termcap mingw64-termcap \
|
||||
mingw32-zlib mingw64-zlib \
|
||||
mingw32-zstd mingw64-zstd \
|
||||
enchant python3-virtualenv doxygen latexmk \
|
||||
texlive-latex-fonts texlive-pslatex texlive-collection-latexrecommended \
|
||||
texlive-latex texlive-latexconfig doxygen-latex texlive-collection-latex \
|
||||
texlive-latex-bin texlive-lualatex-math texlive-fncychap texlive-tabulary \
|
||||
texlive-framed texlive-wrapfig texlive-upquote texlive-capt-of \
|
||||
texlive-needspace texlive-titlesec texlive-anysize texlive-dvipng texlive-xindy \
|
||||
blas-devel lapack-devel libyaml-devel openkim-models kim-api-devel \
|
||||
zstd libzstd-devel yaml-cpp-devel
|
||||
dnf clean all
|
||||
|
||||
# enable Lmod and load MPI
|
||||
source /usr/share/lmod/lmod/init/profile
|
||||
module purge
|
||||
module load mpi
|
||||
|
||||
# manually install Plumed
|
||||
mkdir plumed
|
||||
cd plumed
|
||||
version=2.7.4
|
||||
curl -L -o plumed.tar.gz https://github.com/plumed/plumed2/releases/download/v${version}/plumed-src-${version}.tgz
|
||||
tar -xzf plumed.tar.gz
|
||||
cd plumed-${version}
|
||||
./configure --disable-doc --prefix=/usr
|
||||
make
|
||||
make install
|
||||
# fix up installation for CentOS and Fedora
|
||||
mv -v /usr/lib64/pkgconfig/plumed* /usr/share/pkgconfig/
|
||||
cd ../../
|
||||
rm -rvf plumed
|
||||
|
||||
# create missing termcap pkgconfig files
|
||||
cat > /usr/i686-w64-mingw32/sys-root/mingw/lib/pkgconfig/termcap.pc <<EOF
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||||
prefix=/usr/i686-w64-mingw32/sys-root/mingw
|
||||
exec_prefix=/usr/i686-w64-mingw32/sys-root/mingw
|
||||
libdir=/usr/i686-w64-mingw32/sys-root/mingw/lib
|
||||
includedir=/usr/i686-w64-mingw32/sys-root/mingw/include
|
||||
|
||||
Name: Termcap
|
||||
Description: GNU/MinGW terminal feature database
|
||||
URL: ftp://ftp.gnu.org/gnu/termcap/
|
||||
Version: 1.3
|
||||
Libs: -L\${libdir} -ltermcap
|
||||
Cflags:
|
||||
EOF
|
||||
cat > /usr/x86_64-w64-mingw32/sys-root/mingw/lib/pkgconfig/termcap.pc <<EOF
|
||||
prefix=/usr/x86_64-w64-mingw32/sys-root/mingw
|
||||
exec_prefix=/usr/x86_64-w64-mingw32/sys-root/mingw
|
||||
libdir=/usr/x86_64-w64-mingw32/sys-root/mingw/lib
|
||||
includedir=/usr/x86_64-w64-mingw32/sys-root/mingw/include
|
||||
|
||||
Name: Termcap
|
||||
Description: GNU/MinGW terminal feature database
|
||||
URL: ftp://ftp.gnu.org/gnu/termcap/
|
||||
Version: 1.3
|
||||
Libs: -L\${libdir} -ltermcap
|
||||
Cflags:
|
||||
EOF
|
||||
# set custom prompt indicating the container name
|
||||
CUSTOM_PROMPT_ENV=/.singularity.d/env/99-zz_custom_prompt.sh
|
||||
cat >$CUSTOM_PROMPT_ENV <<EOF
|
||||
#!/bin/bash
|
||||
PS1="[fedora36:\u@\h] \W> "
|
||||
EOF
|
||||
chmod 755 $CUSTOM_PROMPT_ENV
|
||||
|
||||
%environment
|
||||
# we need to reset any module variables
|
||||
# inherited from the host.
|
||||
unset __LMOD_REF_COUNT__LMFILES_
|
||||
unset __LMOD_REF_COUNT_PATH
|
||||
unset __LMOD_REF_COUNT_LD_LIBRARY_PATH
|
||||
unset __LMOD_REF_COUNT_MANPATH
|
||||
unset __LMOD_REF_COUNT_MODULEPATH
|
||||
unset __LMOD_REF_COUNT_LOADEDMODULES
|
||||
unset _LMFILES_
|
||||
unset MODULEPATH
|
||||
unset MODULESHOME
|
||||
unset MODULEPATH_ROOT
|
||||
unset LOADEDMODULES
|
||||
unset LMOD_SYSTEM_DEFAULT_MODULES
|
||||
|
||||
# load MPI by default
|
||||
. /etc/profile
|
||||
module load mpi
|
||||
# tell OpenMPI to not try using Infiniband
|
||||
OMPI_MCA_btl="^openib"
|
||||
# do not warn about unused components as this messes up testing
|
||||
OMPI_MCA_btl_base_warn_component_unused="0"
|
||||
export OMPI_MCA_btl OMPI_MCA_btl_base_warn_component_unused
|
||||
|
||||
%labels
|
||||
Author akohlmey, rbberger
|
||||
149
tools/singularity/ubuntu22.04.def
Normal file
149
tools/singularity/ubuntu22.04.def
Normal file
@ -0,0 +1,149 @@
|
||||
BootStrap: docker
|
||||
From: ubuntu:22.04
|
||||
|
||||
%post
|
||||
export DEBIAN_FRONTEND=noninteractive
|
||||
apt-get update
|
||||
apt-get install --no-install-recommends -y software-properties-common
|
||||
# add-apt-repository ppa:openkim/latest
|
||||
apt-get update
|
||||
apt-get upgrade --no-install-recommends -y
|
||||
apt-get install --no-install-recommends -y \
|
||||
bc \
|
||||
build-essential \
|
||||
ccache \
|
||||
clang \
|
||||
cmake \
|
||||
cmake-curses-gui \
|
||||
curl \
|
||||
doxygen \
|
||||
enchant-2 \
|
||||
g++ \
|
||||
gcc \
|
||||
gfortran \
|
||||
git \
|
||||
hdf5-tools \
|
||||
less \
|
||||
libblas-dev \
|
||||
libeigen3-dev \
|
||||
libenchant-2-dev \
|
||||
libfftw3-dev \
|
||||
libgsl-dev \
|
||||
libhdf5-serial-dev \
|
||||
libhwloc-dev \
|
||||
libjpeg-dev \
|
||||
liblapack-dev \
|
||||
libnetcdf-dev \
|
||||
libomp-dev \
|
||||
libopenblas-dev \
|
||||
libnuma-dev \
|
||||
libpng-dev \
|
||||
libproj-dev \
|
||||
libreadline-dev \
|
||||
libvtk9-dev \
|
||||
libyaml-dev \
|
||||
libzstd-dev \
|
||||
make \
|
||||
mpi-default-bin \
|
||||
mpi-default-dev \
|
||||
ninja-build \
|
||||
python3-dev \
|
||||
python3-pip \
|
||||
python3-pkg-resources \
|
||||
python3-setuptools \
|
||||
python3-virtualenv \
|
||||
python3-venv \
|
||||
rsync \
|
||||
ssh \
|
||||
texlive \
|
||||
texlive-latex-recommended \
|
||||
texlive-formats-extra \
|
||||
texlive-pictures \
|
||||
texlive-publishers \
|
||||
texlive-science \
|
||||
dvipng \
|
||||
latexmk \
|
||||
xindy \
|
||||
vim-nox \
|
||||
virtualenv \
|
||||
voro++-dev \
|
||||
wget \
|
||||
xxd \
|
||||
valgrind \
|
||||
gdb \
|
||||
zstd \
|
||||
libyaml-cpp-dev \
|
||||
libkim-api-dev \
|
||||
gpg-agent \
|
||||
# openkim-models
|
||||
|
||||
# ###########################################################################
|
||||
# # KIM-API
|
||||
# ###########################################################################
|
||||
#
|
||||
# # workaround for installing files in /usr/share/doc inside of a container
|
||||
# sed -i 's/path-exclude=\/usr\/share\/doc/#path-exclude=\/usr\/share\/doc/g' /etc/dpkg/dpkg.cfg.d/excludes
|
||||
# apt-get install -y libkim-api-doc
|
||||
# sed -i 's/#path-exclude=\/usr\/share\/doc/path-exclude=\/usr\/share\/doc/g' /etc/dpkg/dpkg.cfg.d/excludes
|
||||
#
|
||||
# # install KIM models
|
||||
# KIM_API_EXAMPLES=/usr/share/doc/libkim-api-dev/examples
|
||||
# gunzip $KIM_API_EXAMPLES/portable-models/LennardJones612_UniversalShifted__MO_959249795837_003/LennardJones612_UniversalShifted.params.gz
|
||||
# gunzip $KIM_API_EXAMPLES/model-drivers/ex_model_driver_P_LJ/ex_model_driver_P_LJ.f90.gz
|
||||
#
|
||||
# kim-api-collections-management install system $KIM_API_EXAMPLES/model-drivers/LennardJones612__MD_414112407348_003
|
||||
# kim-api-collections-management install system $KIM_API_EXAMPLES/model-drivers/ex_model_driver_P_LJ
|
||||
# kim-api-collections-management install system $KIM_API_EXAMPLES/portable-models/LennardJones_Ar
|
||||
# kim-api-collections-management install system $KIM_API_EXAMPLES/portable-models/ex_model_Ar_P_LJ
|
||||
# kim-api-collections-management install system $KIM_API_EXAMPLES/portable-models/LennardJones612_UniversalShifted__MO_959249795837_003
|
||||
# kim-api-collections-management install system $KIM_API_EXAMPLES/simulator-models/Sim_LAMMPS_LJcut_AkersonElliott_Alchemy_PbAu
|
||||
|
||||
|
||||
###########################################################################
|
||||
# Plumed
|
||||
###########################################################################
|
||||
|
||||
export PLUMED_PKG_VERSION=2.7.4
|
||||
|
||||
mkdir plumed
|
||||
cd plumed
|
||||
curl -L -o plumed.tar.gz https://github.com/plumed/plumed2/releases/download/v${PLUMED_PKG_VERSION}/plumed-src-${PLUMED_PKG_VERSION}.tgz
|
||||
tar -xzf plumed.tar.gz
|
||||
cd plumed-${PLUMED_PKG_VERSION}
|
||||
./configure --disable-doc --prefix=/usr
|
||||
make
|
||||
make install
|
||||
cd ../../
|
||||
rm -rvf plumed
|
||||
|
||||
###########################################################################
|
||||
# Customizations
|
||||
###########################################################################
|
||||
|
||||
# set custom prompt indicating the container name
|
||||
CUSTOM_PROMPT_ENV=/.singularity.d/env/99-zz_custom_prompt.sh
|
||||
cat >$CUSTOM_PROMPT_ENV <<EOF
|
||||
#!/bin/bash
|
||||
PS1="[ubuntu22.04:\u@\h] \W> "
|
||||
EOF
|
||||
chmod 755 $CUSTOM_PROMPT_ENV
|
||||
|
||||
|
||||
###########################################################################
|
||||
# Cleanup
|
||||
###########################################################################
|
||||
# clean cache
|
||||
rm -rf /var/lib/apt/lists/*
|
||||
|
||||
%environment
|
||||
LC_ALL=C
|
||||
export LC_ALL
|
||||
export PATH=/usr/lib/ccache:$PATH
|
||||
# tell OpenMPI to not try using Infiniband
|
||||
OMPI_MCA_btl="^openib"
|
||||
# do not warn about unused components as this messes up testing
|
||||
OMPI_MCA_btl_base_warn_component_unused="0"
|
||||
export OMPI_MCA_btl OMPI_MCA_btl_base_warn_component_unused
|
||||
|
||||
%labels
|
||||
Author akohlmey, rbberger
|
||||
@ -8,6 +8,10 @@ add_executable(test_input_class test_input_class.cpp)
|
||||
target_link_libraries(test_input_class PRIVATE lammps GTest::GTestMain)
|
||||
add_test(NAME InputClass COMMAND test_input_class)
|
||||
|
||||
add_executable(test_advanced_utils test_advanced_utils.cpp)
|
||||
target_link_libraries(test_advanced_utils PRIVATE lammps GTest::GMock)
|
||||
add_test(NAME AdvancedUtils COMMAND test_advanced_utils)
|
||||
|
||||
add_executable(test_error_class test_error_class.cpp)
|
||||
target_link_libraries(test_error_class PRIVATE lammps GTest::GMock)
|
||||
add_test(NAME ErrorClass COMMAND test_error_class)
|
||||
|
||||
204
unittest/cplusplus/test_advanced_utils.cpp
Normal file
204
unittest/cplusplus/test_advanced_utils.cpp
Normal file
@ -0,0 +1,204 @@
|
||||
// unit tests for utils:: functions requiring a LAMMPS
|
||||
|
||||
#include "error.h"
|
||||
#include "input.h"
|
||||
#include "lammps.h"
|
||||
#include "memory.h"
|
||||
#include "utils.h"
|
||||
|
||||
#include "../testing/core.h"
|
||||
#include "gmock/gmock.h"
|
||||
#include "gtest/gtest.h"
|
||||
|
||||
#include <string>
|
||||
|
||||
// whether to print verbose output (i.e. not capturing LAMMPS screen output).
|
||||
bool verbose = false;
|
||||
|
||||
namespace LAMMPS_NS {
|
||||
|
||||
class Advanced_utils : public LAMMPSTest {
|
||||
protected:
|
||||
Error *error;
|
||||
|
||||
void SetUp() override
|
||||
{
|
||||
testbinary = "AdvancedUtils";
|
||||
LAMMPSTest::SetUp();
|
||||
error = lmp->error;
|
||||
}
|
||||
|
||||
void atomic_system()
|
||||
{
|
||||
BEGIN_HIDE_OUTPUT();
|
||||
command("units real");
|
||||
command("lattice sc 1.0 origin 0.125 0.125 0.125");
|
||||
command("region box block -2 2 -2 2 -2 2");
|
||||
command("create_box 8 box");
|
||||
command("create_atoms 1 box");
|
||||
command("pair_style zero 3.5");
|
||||
command("pair_coeff * *");
|
||||
command("mass * 1.0");
|
||||
command("region left block -2.0 -1.0 INF INF INF INF");
|
||||
command("region right block 0.5 2.0 INF INF INF INF");
|
||||
command("region top block INF INF -2.0 -1.0 INF INF");
|
||||
command("set region left type 2");
|
||||
command("set region right type 3");
|
||||
END_HIDE_OUTPUT();
|
||||
}
|
||||
};
|
||||
|
||||
TEST_F(Advanced_utils, missing_cmd_args)
|
||||
{
|
||||
auto output = CAPTURE_OUTPUT([&] {
|
||||
utils::missing_cmd_args(FLERR, "dummy", nullptr);
|
||||
});
|
||||
EXPECT_EQ(output, "");
|
||||
|
||||
TEST_FAILURE("ERROR: Illegal dummy command: missing argument",
|
||||
utils::missing_cmd_args(FLERR, "dummy", error););
|
||||
};
|
||||
|
||||
TEST_F(Advanced_utils, logmesg)
|
||||
{
|
||||
auto output = CAPTURE_OUTPUT([&] {
|
||||
utils::logmesg(lmp, "test message");
|
||||
});
|
||||
EXPECT_EQ(output, "test message");
|
||||
|
||||
output = CAPTURE_OUTPUT([&] {
|
||||
utils::logmesg(lmp, "test message from test {}", testbinary);
|
||||
});
|
||||
EXPECT_EQ(output, "test message from test " + testbinary);
|
||||
};
|
||||
|
||||
// death tests only. the other cases are tested in the basic utils unit tester
|
||||
TEST_F(Advanced_utils, bounds_int_fail)
|
||||
{
|
||||
int nlo, nhi;
|
||||
TEST_FAILURE("ERROR: Invalid range string: 1x ",
|
||||
utils::bounds(FLERR, "1x", 1, 10, nlo, nhi, error););
|
||||
TEST_FAILURE("ERROR: Invalid range string: -1 ",
|
||||
utils::bounds(FLERR, "-1", 1, 10, nlo, nhi, error););
|
||||
TEST_FAILURE("ERROR: Invalid range string: \\+1 ",
|
||||
utils::bounds(FLERR, "+1", 1, 10, nlo, nhi, error););
|
||||
TEST_FAILURE("ERROR: Invalid range string: 1:3 ",
|
||||
utils::bounds(FLERR, "1:3", 1, 10, nlo, nhi, error););
|
||||
TEST_FAILURE("ERROR: Invalid range string: \\? ",
|
||||
utils::bounds(FLERR, "?", -10, 5, nlo, nhi, error););
|
||||
TEST_FAILURE("ERROR: Invalid range string: 3\\*:2 ",
|
||||
utils::bounds(FLERR, "3*:2", -10, 5, nlo, nhi, error););
|
||||
}
|
||||
|
||||
TEST_F(Advanced_utils, bounds_bigint_fail)
|
||||
{
|
||||
bigint nlo, nhi;
|
||||
TEST_FAILURE("ERROR: Invalid range string: 1x ",
|
||||
utils::bounds(FLERR, "1x", 1, 10, nlo, nhi, error););
|
||||
TEST_FAILURE("ERROR: Invalid range string: -1 ",
|
||||
utils::bounds(FLERR, "-1", 1, 10, nlo, nhi, error););
|
||||
TEST_FAILURE("ERROR: Invalid range string: \\+1 ",
|
||||
utils::bounds(FLERR, "+1", 1, 10, nlo, nhi, error););
|
||||
TEST_FAILURE("ERROR: Invalid range string: 1:3 ",
|
||||
utils::bounds(FLERR, "1:3", 1, 10, nlo, nhi, error););
|
||||
TEST_FAILURE("ERROR: Invalid range string: \\? ",
|
||||
utils::bounds(FLERR, "?", -10, 5, nlo, nhi, error););
|
||||
TEST_FAILURE("ERROR: Invalid range string: 3\\*:2 ",
|
||||
utils::bounds(FLERR, "3*:2", -10, 5, nlo, nhi, error););
|
||||
}
|
||||
|
||||
TEST_F(Advanced_utils, expand_args)
|
||||
{
|
||||
atomic_system();
|
||||
BEGIN_CAPTURE_OUTPUT();
|
||||
command("compute temp all temp");
|
||||
command("variable temp vector c_temp");
|
||||
command("variable step equal step");
|
||||
command("variable pe equal pe");
|
||||
command("variable pe equal pe");
|
||||
command("variable epair equal epair");
|
||||
command("compute gofr all rdf 20 1 1 1 2");
|
||||
command("fix 1 all ave/time 1 1 1 v_step v_pe v_epair");
|
||||
command("fix 2 all nve");
|
||||
command("run 1 post no");
|
||||
auto output = END_CAPTURE_OUTPUT();
|
||||
|
||||
char **args, **earg;
|
||||
constexpr int oarg = 9;
|
||||
args = new char *[oarg];
|
||||
args[0] = utils::strdup("v_step");
|
||||
args[1] = utils::strdup("c_temp");
|
||||
args[2] = utils::strdup("f_1[2*]");
|
||||
args[3] = utils::strdup("c_temp[2*4]");
|
||||
args[4] = utils::strdup("v_temp[*4]");
|
||||
args[5] = utils::strdup("c_rdf[*]");
|
||||
args[6] = utils::strdup("c_rdf[1][*]");
|
||||
args[7] = utils::strdup("c_rdf[*][2]");
|
||||
args[8] = utils::strdup("c_rdf[*][*]");
|
||||
|
||||
auto narg = utils::expand_args(FLERR, oarg, args, 0, earg, lmp);
|
||||
EXPECT_EQ(narg, 12);
|
||||
EXPECT_STREQ(earg[0], "v_step");
|
||||
EXPECT_STREQ(earg[1], "c_temp");
|
||||
EXPECT_STREQ(earg[2], "f_1[2]");
|
||||
EXPECT_STREQ(earg[3], "f_1[3]");
|
||||
EXPECT_STREQ(earg[4], "c_temp[2]");
|
||||
EXPECT_STREQ(earg[5], "c_temp[3]");
|
||||
EXPECT_STREQ(earg[6], "c_temp[4]");
|
||||
EXPECT_STREQ(earg[7], "v_temp[*4]");
|
||||
EXPECT_STREQ(earg[8], "c_rdf[*]");
|
||||
EXPECT_STREQ(earg[9], "c_rdf[1][*]");
|
||||
EXPECT_STREQ(earg[10], "c_rdf[*][2]");
|
||||
EXPECT_STREQ(earg[11], "c_rdf[*][*]");
|
||||
|
||||
for (int i = 0; i < narg; ++i)
|
||||
delete[] earg[i];
|
||||
lmp->memory->sfree(earg);
|
||||
|
||||
narg = utils::expand_args(FLERR, oarg, args, 1, earg, lmp);
|
||||
EXPECT_EQ(narg, oarg);
|
||||
EXPECT_NE(args, earg);
|
||||
EXPECT_STREQ(earg[0], "v_step");
|
||||
EXPECT_STREQ(earg[1], "c_temp");
|
||||
EXPECT_STREQ(earg[2], "f_1[2*]");
|
||||
EXPECT_STREQ(earg[3], "c_temp[2*4]");
|
||||
EXPECT_STREQ(earg[4], "v_temp[*4]");
|
||||
EXPECT_STREQ(earg[5], "c_rdf[*]");
|
||||
EXPECT_STREQ(earg[6], "c_rdf[1][*]");
|
||||
EXPECT_STREQ(earg[7], "c_rdf[*][2]");
|
||||
EXPECT_STREQ(earg[8], "c_rdf[*][*]");
|
||||
|
||||
for (int i = 0; i < oarg; ++i)
|
||||
delete[] args[i];
|
||||
delete[] args;
|
||||
for (int i = 0; i < narg; ++i)
|
||||
delete[] earg[i];
|
||||
lmp->memory->sfree(earg);
|
||||
}
|
||||
|
||||
} // namespace LAMMPS_NS
|
||||
|
||||
int main(int argc, char **argv)
|
||||
{
|
||||
MPI_Init(&argc, &argv);
|
||||
::testing::InitGoogleMock(&argc, argv);
|
||||
|
||||
if (platform::mpi_vendor() == "Open MPI" && !LAMMPS_NS::Info::has_exceptions())
|
||||
std::cout << "Warning: using OpenMPI without exceptions. Death tests will be skipped\n";
|
||||
|
||||
// handle arguments passed via environment variable
|
||||
if (const char *var = getenv("TEST_ARGS")) {
|
||||
std::vector<std::string> env = utils::split_words(var);
|
||||
for (auto arg : env) {
|
||||
if (arg == "-v") {
|
||||
verbose = true;
|
||||
}
|
||||
}
|
||||
}
|
||||
|
||||
if ((argc > 1) && (strcmp(argv[1], "-v") == 0)) verbose = true;
|
||||
|
||||
int rv = RUN_ALL_TESTS();
|
||||
MPI_Finalize();
|
||||
return rv;
|
||||
}
|
||||
@ -1,4 +1,4 @@
|
||||
// unit tests for issuing command to a LAMMPS instance through the Input class
|
||||
// unit tests for public member functions of the Error class
|
||||
|
||||
#include "error.h"
|
||||
#include "info.h"
|
||||
@ -129,8 +129,7 @@ int main(int argc, char **argv)
|
||||
::testing::InitGoogleMock(&argc, argv);
|
||||
|
||||
if (platform::mpi_vendor() == "Open MPI" && !LAMMPS_NS::Info::has_exceptions())
|
||||
std::cout << "Warning: using OpenMPI without exceptions. "
|
||||
"Death tests will be skipped\n";
|
||||
std::cout << "Warning: using OpenMPI without exceptions. Death tests will be skipped\n";
|
||||
|
||||
// handle arguments passed via environment variable
|
||||
if (const char *var = getenv("TEST_ARGS")) {
|
||||
|
||||
@ -746,6 +746,12 @@ TEST(Utils, boundsbig_case3)
|
||||
ASSERT_EQ(nhi, -1);
|
||||
}
|
||||
|
||||
TEST(Utils, errorurl)
|
||||
{
|
||||
auto errmesg = utils::errorurl(10);
|
||||
ASSERT_THAT(errmesg, Eq("\nFor more information see https://docs.lammps.org/err0010"));
|
||||
}
|
||||
|
||||
TEST(Utils, getsyserror)
|
||||
{
|
||||
#if defined(__linux__)
|
||||
|
||||
Reference in New Issue
Block a user