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installation_guide [2025/01/15 16:35] – no more sockets mayinstallation_guide [2025/10/21 19:13] (current) – [Prerequisites] may
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 ''%%/usr/local/molpro-mpptype-arch/lib/.token%%'' ''%%/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. Other configuration options may also be specified in the molpro script file found in the bin directory of the install.
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   - A large scratch file system containing a directory that users may write on.   - 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.   - 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.   - 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> <code>
 +#!/bin/sh
 # build Molpro on MacOS, ARM architecture # 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 # 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 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 install doxygen eigen gcc lapack python3 mpich cmake coreutils wget
 brew link mpich 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> </code>
  
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 deploy_environment=molpro-build # change this to an existing environment in which you want molpro, if you like 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 ${deploy_environment} && deploy_prefix=${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 git clone git@github.com:molpro/molpro
 cd 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> </code>
 ==== Configuration ==== ==== Configuration ====
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 ==== Tuning ==== ==== Tuning ====
  
-Molpro can be tuned for a particular system by running the Molpro input file ''%%tuning.inp%%''. This job automatically determines a number of tuning parameters and appends these to the file ''%%lib/tuning.rc%%''. Using these parameters, Molpro will select the best BLAS routines depending on the problem size. This job should run on a system where Molpro would normally be run, eg. a compute node, specifying options such as number of processes and scratch disk that best represent the intended final use of Molpro. It may typically take 10 minutes, depending on the processor speed, and you should wait for completion of this run before doing the next steps.+Molpro can be tuned for a particular system by running the Molpro input file ''%%tuning.inp%%''. On most modern systems the defaults are fine and running the job is not necessary. In some cases, in particular where the tuning job does not well represent the kinds of jobs Molpro will be used for, the parameters may even slow down Molpro. The tuning parameters obtained are no longer automatically accepted, instead the options required to adopt these parameters are written to the output file, and one can choose whether to adopt them.
  
 **Adjusting the default environment for Molpro** **Adjusting the default environment for Molpro**