Differences

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--- installation_guide [2025/02/20 10:58] – tuning parameters no longer automatically adopted may
+++ installation_guide [2025/10/21 19:13] (current) – [Prerequisites] may
@@ Line 21: / Line 21: @@
 ''%%/usr/local/molpro-mpptype-arch/lib/.token%%''
-When your licence is valid for one specific computer only (e.g. licences of type node8, node32, and especially if you hold a trial licence), then it is necessary to determine and enter the sysid on your account page. Only after that, a valid token may be downloaded.
+When your licence is valid for one specific computer only (e.g. licences of type node8, node32, and especially if you hold a trial licence), then it is necessary to determine and enter the sysid on your account page. Only after that, a valid token may be downloaded. This works on Linux or Mac. On Windows, a sysid cannot be determined, and thus the Molpro binary for Windows can only be used with a group (or site or service) licence.
 Other configuration options may also be specified in the molpro script file found in the bin directory of the install.
@@ Line 98: / Line 98: @@
   - A large scratch file system containing a directory that users may write on.
   - An MPI wrapped C++ compiler, eg. ''mpicxx''. On HPC systems there is normally a vendor supplied library, otherwise one can install easily Open MPI which is known to work well with Molpro. We also recommend building Molpro with the [[https://hpc.pnl.gov/globalarrays/|Global Arrays toolkit]]. See [[GA installation]] for more details.
+  - [[https://www.hdfgroup.org/solutions/hdf5/|HDF5]] built for parallel execution.
   - The source code of Molpro.
-There are example Dockerfiles for {{:Dockerfile.fc36.txt|fedora}}, {{:Dockerfile.lp154.txt|suse}} and {{:Dockerfile.ubuntu22.04.txt|ubuntu}}. For Mac with Apple Silicon one could use:
+There are example Dockerfiles for {{:Dockerfile.fc42.txt|fedora}}, {{:Dockerfile.lp160.txt|suse}} and {{:Dockerfile.ubuntu24.04.txt|ubuntu}}. For Mac one could use:
 <code>
+#!/bin/sh
 # build Molpro on MacOS, ARM architecture
-# MacOS 12.6 Monterey
+# MacOS 15.5 Sequoia
 # prerequisite 1: command line developer tools, start with xcode-select --install
-#                 Note: Xcode 14.0 is incompatible with gcc, and cannot be used. See https://stackoverflow.com/questions/73714336/xcode-update-to-version-2395-ld-compile-problem-occurs-computedatomcount-m/73765819#73765819
 # prerequisite 2: install homebrew, starting from https://brew.sh
-brew unlink open-mpi
+PREFIX=$HOME/.local/molpro-build # installation directory
+brew info open-mpi | egrep 'Installed$' && brew unlink open-mpi
 brew install doxygen eigen gcc lapack python3 mpich cmake coreutils wget
 brew link mpich
-export CC=gcc-12 CXX=g++-12
-export MPICXX=mpicxx MPICC=mpicc MPICH_CC=${CC} MPICH_CXX=${CXX}
-wget -O - https://github.com/GlobalArrays/ga/releases/download/v5.8.1/ga-5.8.1.tar.gz | tar xzf - && cd ga-5.8.1 && ./configure --with-blas=no --with-lapack=no --with-scalapack=no --disable-f77 --with-mpi-pr && make -j10 && sudo make install && cd .. && rm -rf ga-5.8.1
-git clone git@github.com:molpro/molpro
-cd molpro
-./configure && make -j20 && version=$(grep PACKAGE_VERSION build/molpro_config.h|sed -e 's/^.*PACKAGE_VERSION *"//' -e 's/" *$//') && sudo make install && sudo ln -sf /usr/local/molpro/molpro_${version}/bin/molpro /usr/local/bin/molpro
-</code>
-and for Mac with Intel:
-<code>
-# build Molpro on MacOS, Intel architecture
-# MacOS 12.6 Monterey
-# prerequisite 1: command line developer tools, start with xcode-select --install
-#                 Note: Xcode 14.0 is incompatible with gcc, and cannot be used. See https://stackoverflow.com/questions/73714336/xcode-update-to-version-2395-ld-compile-problem-occurs-computedatomcount-m/73765819#73765819
-# prerequisite 2: install homebrew, starting from https://brew.sh
-# prerequisite 3: Intel MKL from https://www.intel.com/content/www/us/en/developer/tools/oneapi/onemkl-download.html?operatingsystem=mac&distributions=webdownload&options=online
-brew install eigen gcc python3 openmpi cmake coreutils
+GA_VERSION=5.9.2
-git clone https://github.com/GlobalArrays/ga ga_mpipr && cd ga_mpipr && git checkout v5.8.1 && ./autogen.sh && ./configure --with-blas=no --with-lapack=no --with-scalapack=no --disable-f77 --with-mpi-pr && make -j10 && sudo make install && cd .. && rm -rf ga_mpipr
+wget -O - https://github.com/GlobalArrays/ga/releases/download/v${GA_VERSION}/ga-${GA_VERSION}.tar.gz | tar xzf - && cd ga-${GA_VERSION} && ./configure --prefix=$PREFIX --with-blas=no --with-lapack=no --with-scalapack=no --disable-f77 --with-mpi-pr CC=mpicc CXX=mpicxx && make -j20 && make install && cd .. && rm -rf ga-${GA_VERSION}*
-git clone git@github.com:molpro/molpro
-export OMPI_CXX=g++-12 OMPI_CC=gcc-12
+HDF5_VERSION=1.14.6
-cd molpro
+wget -O - https://github.com/HDFGroup/hdf5/releases/download/hdf5_${HDF5_VERSION}/hdf5-${HDF5_VERSION}.tar.gz | tar xzf - && cd hdf5-${HDF5_VERSION} && ./configure --enable-parallel --prefix=$PREFIX CC=mpicc CXX=mpicxx && make -j20 && make install && cd .. && rm -rf hdf5-${HDF5_VERSION}*
-./configure && make -j10 && sudo make install && sudo ln -s /usr/local/molpro/molpro_*/bin/molpro /usr/local/bin/molpro
+if [ x$1 = xbuild ]; then
+  export PATH=$PREFIX/bin:$PATH
+  git clone git@github.com:molpro/molpro
+  cd molpro
+  ./configure --prefix=$PREFIX && make -j20 && version=$(grep PACKAGE_VERSION build/molpro_config.h|sed -e 's/^.*PACKAGE_VERSION *"//' -e 's/" *$//') && make install && cd $PREFIX && ln -sf ../molpro_${version}/bin/molpro $PREFIX/bin/molpro
+fi
 </code>
@@ Line 142: / Line 136: @@
 deploy_environment=molpro-build # change this to an existing environment in which you want molpro, if you like
-conda create -y -n ${build_environment} cxx-compiler c-compiler fortran-compiler mpich mkl-devel eigen cmake git curl wget make
+source $(dirname $(dirname $CONDA_EXE))/etc/profile.d/conda.sh
+conda create -y -n ${build_environment} cxx-compiler c-compiler fortran-compiler mpich eigen cmake git curl wget make
 conda activate ${deploy_environment} && deploy_prefix=${CONDA_PREFIX} || exit 1
-conda activate ${build_environment}
+conda activate ${build_environment} && PREFIX=${CONDA_PREFIX}
-wget -O - https://github.com/GlobalArrays/ga/releases/download/v5.8.1/ga-5.8.1.tar.gz | tar xzf -
+if [ $(uname -m) != arm64 ]; then conda install -y mkl-devel; fi
-cd ga-5.8.1 && ./configure --prefix=${CONDA_PREFIX} --with-blas=no --with-lapack=no --with-scalapack=no --disable-f77 --with-mpi-pr && make -j10 && make install && cd .. && rm -rf ga-5.8.1
+GA_VERSION=5.9.2
+wget -O - https://github.com/GlobalArrays/ga/releases/download/v${GA_VERSION}/ga-${GA_VERSION}.tar.gz | tar xzf - && cd ga-${GA_VERSION} && ./configure --prefix=$PREFIX --with-blas=no --with-lapack=no --with-scalapack=no --disable-f77 --with-mpi-pr CC=mpicc CXX=mpicxx && make -j20 && make install && cd .. && rm -rf ga-${GA_VERSION}*
+HDF5_VERSION=1.14.6
+wget -O - https://github.com/HDFGroup/hdf5/releases/download/hdf5_${HDF5_VERSION}/hdf5-${HDF5_VERSION}.tar.gz | tar xzf - && cd hdf5-${HDF5_VERSION} && ./configure --enable-parallel --prefix=$PREFIX CC=mpicc CXX=mpicxx && make -j20 && make install && cd .. && rm -rf hdf5-${HDF5_VERSION}*
 git clone git@github.com:molpro/molpro
 cd molpro
-./configure --prefix=${deploy_prefix} CXX=mpicxx && make -j20 && version=$(grep PACKAGE_VERSION build/molpro_config.h|sed -e 's/^.*PACKAGE_VERSION *"//' -e 's/" *$//') && make install && ln -sf ${CONDA_PREFIX}/molpro_${version}/bin/molpro ${CONDA_PREFIX}/bin/molpro
+./configure --prefix=${deploy_prefix} CXX=mpicxx && make -j20 && version=$(grep PACKAGE_VERSION build/molpro_config.h|sed -e 's/^.*PACKAGE_VERSION *"//' -e 's/" *$//') && make install && ln -sf ${deploy_prefix}/molpro_${version}/bin/molpro ${PREFIX}/bin/molpro
 </code>
 ==== Configuration ====