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installation_guide [2025/07/22 14:30] – peterkinstallation_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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   - 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 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 #!/bin/sh
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 # prerequisite 2: install homebrew, starting from https://brew.sh # prerequisite 2: install homebrew, starting from https://brew.sh
 PREFIX=$HOME/.local/molpro-build # installation directory PREFIX=$HOME/.local/molpro-build # installation directory
-remove=1 # if not 1, the source/build directories will be retained 
  
 brew info open-mpi | egrep 'Installed$' && brew unlink open-mpi brew info open-mpi | egrep 'Installed$' && brew unlink open-mpi
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 GA_VERSION=5.9.2 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 .. && test $remove=1 && rm -rf ga-${GA_VERSION}*+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 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 .. && test $remove=1 && rm -rf hdf5-${HDF5_VERSION}*+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}*
  
 if [ x$1 = xbuild ]; then if [ x$1 = xbuild ]; then
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 build_environment=molpro-build build_environment=molpro-build
 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
-remove=1 # if not 1, the source/build directories will be retained 
  
 source $(dirname $(dirname $CONDA_EXE))/etc/profile.d/conda.sh 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 hdf5+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 ${build_environment} && PREFIX=${CONDA_PREFIX} conda activate ${build_environment} && PREFIX=${CONDA_PREFIX}
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 GA_VERSION=5.9.2 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 .. && test $remove=1 && rm -rf ga-${GA_VERSION}*+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 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 .. && test $remove=1 && rm -rf hdf5-${HDF5_VERSION}*+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