lammps package for amd ryzen cpu and amd gpu.

4 files changed, 227 insertions, 0 deletions

diff --git a/.SRCINFO b/.SRCINFO
new file mode 100644
index 000000000000..0696939bebca
--- /dev/null
+++ b/.SRCINFO
@@ -0,0 +1,19 @@
+pkgbase = lammps-ryzen-opencl
+	pkgdesc = lammps with opencl support ONLY for ryzen cpu and amd gpu, modified from pyskets's lammps package
+	pkgver = r30482.1b8641685a
+	pkgrel = 1
+	url = https://lammps.sandia.gov/
+	arch = x86_64
+	license = GPL
+	makedepends = cmake>=3.1
+	depends = fftw
+	depends = openmpi
+	depends = opencl-amd
+	depends = voro++
+	depends = env-modules
+	provides = lammps
+	conflicts = lammps
+	source = git+https://github.com/lammps/lammps.git
+	sha512sums = SKIP
+
+pkgname = lammps-ryzen-opencl
diff --git a/PKGBUILD b/PKGBUILD
new file mode 100755
index 000000000000..13915cd516c5
--- /dev/null
+++ b/PKGBUILD
@@ -0,0 +1,184 @@
+# Maintainer: realasking <realasking@outlook.com>
+
+
+# HTML documentation
+_BUILD_DOC=0
+# Copy 'examples' to /usr/share/examples/lammps
+_INSTALL_EXAMPLES=1
+
+
+_pkgname=lammps
+pkgname=${_pkgname}-ryzen-opencl
+pkgver=r30482.1b8641685a
+pkgrel=1
+pkgdesc="lammps with opencl support ONLY for ryzen cpu and amd gpu, modified from pyskets's lammps package"
+url="https://lammps.sandia.gov/"
+arch=('x86_64')
+license=('GPL')
+depends=('fftw' 'openmpi' 'opencl-amd' 'voro++' 'env-modules')
+makedepends=('cmake>=3.1')
+conflicts=('lammps')
+provides=('lammps')
+source=('git+https://github.com/lammps/lammps.git')
+sha512sums=('SKIP')
+
+# process the build settings from above
+if (( $_BUILD_DOC )); then
+    makedepends+=('python-sphinx')
+fi
+
+
+pkgver() {
+  cd "${_pkgname}"
+  printf "r%s.%s" "$(git rev-list --count HEAD)" "$(git rev-parse --short HEAD)"
+}
+
+prepare() {
+  mkdir -p ${srcdir}/${_pkgname}_cpu/build
+  mkdir -p ${srcdir}/${_pkgname}_gpu/build
+}
+
+build() {
+  cd ${srcdir}/${_pkgname}_cpu/build
+  cmake ../../${_pkgname}/cmake \
+    -DCMAKE_BUILD_TYPE=Release \
+    -DCMAKE_INSTALL_PREFIX="/opt/lammps/cpu" \
+    -DPKG_CORESHELL=ON \
+    -DPKG_DIPOLE=ON \
+    -DPKG_GRANULAR=ON \
+    -DPKG_MOLECULE=ON \
+    -DPKG_PERI=ON \
+    -DPKG_MC=ON  \
+    -DPKG_MISC=ON \
+    -DPKG_GPU=OFF \
+    -DPKG_USER-MEAMC=ON \
+    -DPKG_USER-REAXC=ON \
+    -DPKG_REPLICA=ON \
+    -DPKG_KSPACE=ON \
+    -DPKG_POEMS=ON \
+    -DPKG_MANYBODY=ON \
+    -DPKG_USER-ATC=ON \
+    -DPKG_USER-AWPMD=ON \
+    -DPKG_USER-DIFFRACTION=ON \
+    -DPKG_VORONOI=ON -DDOWNLOAD_VORO=OFF \
+    -DPKG_USER-FEP=ON \
+    -DPKG_USER-MOLFILE=ON \
+    -DPKG_USER-PHONON=ON \
+    -DPKG_USER-VTK=OFF \
+    -DPKG_KOKKOS=OFF \
+    -DPKG_KIM=OFF \
+    -DPKG_LATTE=OFF \
+    -DDOWNLOAD_KIM=OFF \
+    -DBUILD_OMP=OFF \
+    -DPKG_OPT=ON \
+    -DPKG_USER-OMP=OFF \
+    -DBUILD_LIB=ON \
+    -DBUILD_EXE=ON \
+    -DBUILD_SHARED_LIBS=ON \
+    -DPKG_PYTHON=ON \
+    -DCMAKE_C_COMPILER=mpicc \
+    -DCMAKE_CXX_COMPILER=mpicxx \
+    -DCMAKE_Fortran_COMPILER=mpif90 \
+    -DFFT=FFTW3 \
+    -DCMAKE_CXX_FLAGS="-O3" \
+    "${_feature_args[@]}" #\
+  make -j8
+
+
+  cd ${srcdir}/${_pkgname}_gpu/build
+  cmake ../../${_pkgname}/cmake \
+    -DCMAKE_BUILD_TYPE=Release \
+    -DCMAKE_INSTALL_PREFIX="/opt/lammps/gpu" \
+    -DPKG_CORESHELL=ON \
+    -DPKG_DIPOLE=ON \
+    -DPKG_GRANULAR=ON \
+    -DPKG_MOLECULE=ON \
+    -DPKG_PERI=ON \
+    -DPKG_MC=ON  \
+    -DPKG_MISC=ON \
+    -DPKG_USER-MEAMC=ON \
+    -DPKG_USER-REAXC=ON \
+    -DPKG_REPLICA=ON \
+    -DPKG_KSPACE=ON \
+    -DPKG_POEMS=ON \
+    -DPKG_MANYBODY=ON \
+    -DPKG_USER-ATC=ON \
+    -DPKG_USER-AWPMD=ON \
+    -DPKG_USER-DIFFRACTION=ON \
+    -DPKG_VORONOI=ON -DDOWNLOAD_VORO=OFF \
+    -DPKG_USER-FEP=ON \
+    -DPKG_USER-MOLFILE=ON \
+    -DPKG_USER-PHONON=ON \
+    -DPKG_USER-VTK=OFF \
+    -DPKG_KOKKOS=OFF \
+    -DPKG_KIM=OFF \
+    -DPKG_LATTE=OFF \
+    -DDOWNLOAD_KIM=OFF \
+    -DBUILD_OMP=OFF \
+    -DPKG_OPT=ON \
+    -DPKG_USER-OMP=OFF \
+    -DBUILD_LIB=ON \
+    -DBUILD_EXE=ON \
+    -DBUILD_SHARED_LIBS=ON \
+    -DPKG_PYTHON=ON \
+    -DCMAKE_C_COMPILER=mpicc \
+    -DCMAKE_CXX_COMPILER=mpicxx \
+    -DCMAKE_Fortran_COMPILER=mpif90 \
+    -DFFT=FFTW3 \
+    -DPKG_GPU=on -DGPU_API=OPENCL -DGPU_PREC=single \
+    -DCMAKE_CXX_FLAGS="-O3" \
+    "${_feature_args[@]}" #\
+
+  make -j8
+
+
+  if (( $_BUILD_DOC )) ; then
+    # Generate ReStructuredText from Text files
+    mkdir -p rst
+
+    for file in ../../${_pkgname}/doc/src/*.txt
+    do
+      tmp=${file%.*} # Strips the '.txt' extension
+      fname=${tmp##*/} # Strips the path prefixing the file-name
+      ../../${_pkgname}/doc/utils/converters/lammpsdoc/txt2rst.py ${file} > "rst/${fname}.rst"
+    done
+
+    # Generate HTML from ReStructuredText files
+    mkdir -p html
+    cp -r ../../${_pkgname}/doc/src/* rst/
+
+    sphinx-build -b html -c "../../${_pkgname}/doc/utils/sphinx-config" -d "doctrees" "rst" html
+  fi
+}
+
+package() {
+  cd ${srcdir}
+  install -Dm644 ../lammps_cpu_mod ${pkgdir}/etc/modules/modulefiles/lammps_Ryzen5
+  install -Dm644 ../lammps_gpu_single_mod ${pkgdir}/etc/modules/modulefiles/lammps_OpenCL_single
+  #install -Dm755 ../pos2lmp.awk ${pkgdir}/opt/lammps/cpu/bin/pos2lmp.awk
+  #install -Dm755 ../pos2lmp.awk ${pkgdir}/opt/lammps/gpu/bin/pos2lmp.awk
+  cd ${srcdir}/${_pkgname}_cpu/build
+  #cd ${_pkgname}_cpu/build
+  make DESTDIR=${pkgdir} install
+  cd ${srcdir}/${_pkgname}_gpu/build
+  #cd ${_pkgname}_gpu/build
+  make DESTDIR=${pkgdir} install
+  
+  if (( $_BUILD_DOC )) ; then
+    install -Dm644 -t "${pkgdir}/usr/share/doc/${_pkgname}/html" "html/"*.html
+    install -Dm644 -t "${pkgdir}/usr/share/doc/${_pkgname}/html" "html/"*.js
+    install -Dm644 -t "${pkgdir}/usr/share/doc/${_pkgname}/html/_images" "html/_images/"*
+    install -Dm644 -t "${pkgdir}/usr/share/doc/${_pkgname}/html/_static" "html/_static/"*.png
+    install -Dm644 -t "${pkgdir}/usr/share/doc/${_pkgname}/html/_static" "html/_static/"*.js
+    install -Dm644 -t "${pkgdir}/usr/share/doc/${_pkgname}/html/_static/css" "html/_static/css/"*.css
+    install -Dm644 -t "${pkgdir}/usr/share/doc/${_pkgname}/html/_static/fonts" "html/_static/fonts/"*
+    install -Dm644 -t "${pkgdir}/usr/share/doc/${_pkgname}/html/_static/js" "html/_static/js/"*.js
+  fi
+  if (( $_INSTALL_EXAMPLES )) ; then
+    mkdir -p "${pkgdir}/usr/share/examples/lammps"
+    cp -r "../../${_pkgname}/examples/"* "${pkgdir}/usr/share/examples/lammps/"
+    find "${pkgdir}/usr/share/examples/lammps/" -type f -exec chmod 644 '{}' +
+  fi
+  install -Dm644 "../../${_pkgname}/tools/vim/lammps.vim" "${pkgdir}/usr/share/vim/vimfiles/syntax/lammps.vim"
+  install -Dm644 "../../${_pkgname}/tools/vim/filetype.vim" "${pkgdir}/usr/share/vim/vimfiles/ftdetect/lammps.vim"
+}
diff --git a/lammps_cpu_mod b/lammps_cpu_mod
new file mode 100755
index 000000000000..ea34fb1883b5
--- /dev/null
+++ b/lammps_cpu_mod
@@ -0,0 +1,12 @@
+#%Module1.0
+               ## Module settings for lammps CPU version 
+               ## This file is automatically generated by ep, do not modify it manually
+               proc ModulesHelp { } {
+                   puts stderr "typing lmp to use the cpu version lammps"
+               }
+
+               module-whatis "Lammps CPU"
+	       append-path  PATH             /opt/lammps/cpu/bin
+               append-path  PYTHONPATH       /opt/lammps/cpu/lib/python3.8
+	       append-path  PYTHONPATH       /opt/lammps/cpu/lib/python3.8/site-packages
+               append-path  LD_LIBRARY_PATH  /opt/lammps/cpu/lib
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diff --git a/lammps_gpu_single_mod b/lammps_gpu_single_mod
new file mode 100755
index 000000000000..068b31079e54
--- /dev/null
+++ b/lammps_gpu_single_mod
@@ -0,0 +1,12 @@
+#%Module1.0
+               ## Module settings for lammps GPU version 
+               ## This file is automatically generated by ep, do not modify it manually
+               proc ModulesHelp { } {
+                   puts stderr "typing lmp to use the gpu version lammps"
+               }
+
+               module-whatis "Lammps GPU"
+	       append-path  PATH             /opt/lammps/gpu/bin
+               append-path  PYTHONPATH       /opt/lammps/gpu/lib/python3.8
+	       append-path  PYTHONPATH       /opt/lammps/gpu/lib/python3.8/site-packages
+               append-path  LD_LIBRARY_PATH  /opt/lammps/gpu/lib
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