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rbbergerrbberger
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Merge branch 'master' of github.com:lammps/lammps-testing into master
2 parents 40d2e01 + a9141e6 commit b1be6da

17 files changed

+98
-19
lines changed

‎containers/singularity/ubuntu18.04.def‎

Lines changed: 15 additions & 0 deletions
Original file line numberDiff line numberDiff line change
@@ -123,6 +123,21 @@ From: ubuntu:18.04
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# Customizations
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###########################################################################
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126+
# create missing readline pkgconfig file
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cat > /usr/lib/x86_64-linux-gnu/pkgconfig/readline.pc <<EOF
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prefix=/usr
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exec_prefix=/usr
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libdir=/usr/lib/x86_64-linux-gnu
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includedir=/usr/include
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Name: Readline
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Description: GNU Readline library for command line editing
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URL: http://tiswww.cwru.edu/php/chet/readline/rltop.html
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Version: 7.0
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Requires.private: tinfo
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Libs: -L\${libdir} -lreadline
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Cflags: -I\${includedir}/readline
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EOF
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# set custom prompt indicating the container name
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CUSTOM_PROMPT_ENV=/.singularity.d/env/99-zz_custom_prompt.sh
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cat >$CUSTOM_PROMPT_ENV <<EOF

‎containers/singularity/ubuntu18.04_amd_rocm.def‎

Lines changed: 16 additions & 1 deletion
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@@ -57,8 +57,8 @@ From: ubuntu:18.04
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libopenblas-dev \
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libnuma-dev \
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libpng-dev \
60-
libreadline-dev \
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libproj-dev \
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libreadline-dev \
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libvtk6-dev \
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libyaml-dev \
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libzstd-dev \
@@ -147,6 +147,21 @@ From: ubuntu:18.04
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# Customizations
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###########################################################################
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# create missing readline pkgconfig file
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cat > /usr/lib/x86_64-linux-gnu/pkgconfig/readline.pc <<EOF
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prefix=/usr
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exec_prefix=/usr
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libdir=/usr/lib/x86_64-linux-gnu
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includedir=/usr/include
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Name: Readline
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Description: GNU Readline library for command line editing
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URL: http://tiswww.cwru.edu/php/chet/readline/rltop.html
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Version: 7.0
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Requires.private: tinfo
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Libs: -L\${libdir} -lreadline
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Cflags: -I\${includedir}/readline
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EOF
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# set custom prompt indicating the container name
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CUSTOM_PROMPT_ENV=/.singularity.d/env/99-zz_custom_prompt.sh
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cat >$CUSTOM_PROMPT_ENV <<EOF

‎containers/singularity/ubuntu18.04_gpu.def‎

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@@ -179,6 +179,21 @@ From: ubuntu:18.04
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# Customizations
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###########################################################################
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# create missing readline pkgconfig file
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cat > /usr/lib/x86_64-linux-gnu/pkgconfig/readline.pc <<EOF
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prefix=/usr
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exec_prefix=/usr
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libdir=/usr/lib/x86_64-linux-gnu
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includedir=/usr/include
188+
189+
Name: Readline
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Description: GNU Readline library for command line editing
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URL: http://tiswww.cwru.edu/php/chet/readline/rltop.html
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Version: 7.0
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Requires.private: tinfo
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Libs: -L\${libdir} -lreadline
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Cflags: -I\${includedir}/readline
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EOF
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# set custom prompt indicating the container name
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CUSTOM_PROMPT_ENV=/.singularity.d/env/99-zz_custom_prompt.sh
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cat >$CUSTOM_PROMPT_ENV <<EOF

‎containers/singularity/ubuntu18.04_intel_opencl.def‎

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@@ -34,6 +34,7 @@ From: ubuntu:18.04
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libhwloc-dev \
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libjpeg-dev \
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liblapack-dev \
37+
libnetcdf-dev \
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libomp-dev \
3839
libopenblas-dev \
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libnuma-dev \
@@ -123,6 +124,21 @@ From: ubuntu:18.04
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# Customizations
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###########################################################################
125126

127+
# create missing readline pkgconfig file
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cat > /usr/lib/x86_64-linux-gnu/pkgconfig/readline.pc <<EOF
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prefix=/usr
130+
exec_prefix=/usr
131+
libdir=/usr/lib/x86_64-linux-gnu
132+
includedir=/usr/include
133+
134+
Name: Readline
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Description: GNU Readline library for command line editing
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URL: http://tiswww.cwru.edu/php/chet/readline/rltop.html
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Version: 7.0
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Requires.private: tinfo
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Libs: -L\${libdir} -lreadline
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Cflags: -I\${includedir}/readline
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EOF
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# set custom prompt indicating the container name
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CUSTOM_PROMPT_ENV=/.singularity.d/env/99-zz_custom_prompt.sh
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cat >$CUSTOM_PROMPT_ENV <<EOF
@@ -138,7 +154,6 @@ EOF
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# clean cache
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rm -rf /var/lib/apt/lists/*
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%environment
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LC_ALL=C
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export LC_ALL

‎containers/singularity/ubuntu18.04_nvidia.def‎

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@@ -34,6 +34,7 @@ From: nvidia/cuda:11.0-devel-ubuntu18.04
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libhwloc-dev \
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libjpeg-dev \
3636
liblapack-dev \
37+
libnetcdf-dev \
3738
libomp-dev \
3839
libopenblas-dev \
3940
libnuma-dev \
@@ -122,6 +123,21 @@ From: nvidia/cuda:11.0-devel-ubuntu18.04
122123
# Customizations
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###########################################################################
124125

126+
# create missing readline pkgconfig file
127+
cat > /usr/lib/x86_64-linux-gnu/pkgconfig/readline.pc <<EOF
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prefix=/usr
129+
exec_prefix=/usr
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libdir=/usr/lib/x86_64-linux-gnu
131+
includedir=/usr/include
132+
133+
Name: Readline
134+
Description: GNU Readline library for command line editing
135+
URL: http://tiswww.cwru.edu/php/chet/readline/rltop.html
136+
Version: 7.0
137+
Requires.private: tinfo
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Libs: -L\${libdir} -lreadline
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Cflags: -I\${includedir}/readline
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EOF
125141
# set custom prompt indicating the container name
126142
CUSTOM_PROMPT_ENV=/.singularity.d/env/99-zz_custom_prompt.sh
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cat >$CUSTOM_PROMPT_ENV <<EOF

‎scripts/builds/cmake_gpu_cuda_mpi_openmp_smallbig_shared.sh‎

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Original file line numberDiff line numberDiff line change
@@ -85,11 +85,11 @@ ${CMAKE_COMMAND} -C ${LAMMPS_DIR}/cmake/presets/most.cmake \
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${LAMMPS_DIR}/cmake || exit 1
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# Build
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cmake --build . -- -j ${LAMMPS_COMPILE_NPROC} || exit 1
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${CMAKE_COMMAND} --build . -- -j ${LAMMPS_COMPILE_NPROC} || exit 1
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# Install
9191
# running install target repeats the compilation with Kokkos enabled
92-
# cmake --build . --target install || exit 1
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# ${CMAKE_COMMAND} --build . --target install || exit 1
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deactivate
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ccache -s

‎scripts/builds/cmake_gpu_hip_serial_bigbig_static.sh‎

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@@ -89,11 +89,11 @@ ${CMAKE_COMMAND} -C ${LAMMPS_DIR}/cmake/presets/most.cmake \
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${LAMMPS_DIR}/cmake || exit 1
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9191
# Build
92-
cmake --build . -- -j ${LAMMPS_COMPILE_NPROC} || exit 1
92+
${CMAKE_COMMAND} --build . -- -j ${LAMMPS_COMPILE_NPROC} || exit 1
9393

9494
# Install
9595
# running install target repeats the compilation with Kokkos enabled
96-
# cmake --build . --target install || exit 1
96+
# ${CMAKE_COMMAND} --build . --target install || exit 1
9797
deactivate
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9999
ccache -s

‎scripts/builds/cmake_kokkos_cuda_bigbig_static.sh‎

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@@ -67,11 +67,11 @@ ${CMAKE_COMMAND} \
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${LAMMPS_DIR}/cmake || exit 1
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6969
# Build
70-
cmake --build . -- -j ${LAMMPS_COMPILE_NPROC} || exit 1
70+
${CMAKE_COMMAND} --build . -- -j ${LAMMPS_COMPILE_NPROC} || exit 1
7171

7272
# Install
7373
# running install target repeats the compilation with Kokkos enabled
74-
# cmake --build . --target install || exit 1
74+
# ${CMAKE_COMMAND} --build . --target install || exit 1
7575
deactivate
7676

7777
ccache -s

‎scripts/builds/cmake_kokkos_mpi_openmp_clang_shared.sh‎

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Original file line numberDiff line numberDiff line change
@@ -86,11 +86,11 @@ ${CMAKE_COMMAND} \
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${LAMMPS_DIR}/cmake || exit 1
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8888
# Build
89-
cmake --build . -- -j ${LAMMPS_COMPILE_NPROC} || exit 1
89+
${CMAKE_COMMAND} --build . -- -j ${LAMMPS_COMPILE_NPROC} || exit 1
9090

9191
# Install
9292
# running install target repeats the compilation with Kokkos enabled
93-
#cmake --build . --target install || exit 1
93+
#${CMAKE_COMMAND} --build . --target install || exit 1
9494
deactivate
9595

9696
ccache -s

‎scripts/builds/cmake_kokkos_mpi_openmp_smallbig_icc_shared.sh‎

Lines changed: 2 additions & 2 deletions
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@@ -86,11 +86,11 @@ ${CMAKE_COMMAND} \
8686
${LAMMPS_DIR}/cmake || exit 1
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8888
# Build
89-
cmake --build . -- -j ${LAMMPS_COMPILE_NPROC} || exit 1
89+
${CMAKE_COMMAND} --build . -- -j ${LAMMPS_COMPILE_NPROC} || exit 1
9090

9191
# Install
9292
# running install target repeats the compilation with Kokkos enabled
93-
#cmake --build . --target install || exit 1
93+
#${CMAKE_COMMAND} --build . --target install || exit 1
9494
deactivate
9595

9696
ccache -s

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