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installation_guide [2025/07/22 13:43] – updated macOS peterkinstallation_guide [2026/04/01 06:00] (current) – [Installation of a full version] doll
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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 node16, 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. Problematic are also tools such as 
 +WSL (Windows Subsystem for Linux) because the sysid may change after every reboot.
  
 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.
  
-==== Detailed installation of the trial version ====+==== Detailed installation of the free trial version ====
  
-If you hold a trial licence, then this corresponds to the installation of pre-built binaries as just described +If you hold a free trial licence, then this corresponds to the installation of pre-built binaries as just described 
 ([[installation_guide#installation]]) ([[installation_guide#installation]])
 , for one specific , for one specific
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 **Please give your username for accessing molpro** (enter the account name of your account)\\  **Please give your username for accessing molpro** (enter the account name of your account)\\ 
 **Please give your password for accessing molpro** (enter the password of your account)\\  **Please give your password for accessing molpro** (enter the password of your account)\\ 
-When things have worked well, you should get a message:  **Token sucessfully downloaded and installed**\\ +When things have worked well, you should get a message:  **Token successfully downloaded and installed**\\ 
 You may now try to run molpro:  **/usr/local/molpro/molpro_20XX.X/bin/molpro** (use proper path, e.g. something like /usr/local/molpro/molpro_2021.2/bin/molpro)\\  You may now try to run molpro:  **/usr/local/molpro/molpro_20XX.X/bin/molpro** (use proper path, e.g. something like /usr/local/molpro/molpro_2021.2/bin/molpro)\\ 
  
 ==== Installation of a full version ==== ==== Installation of a full version ====
  
-licences for single machines: the steps are the same as when installing the trial version+licences for single machines: the steps are the same as when installing the free trial version
  
-group, site, service licences: it is not necessary to determine a sysid. The other steps are similar as when installing the trial version.+group, site, service licences: it is not necessary to determine a sysid. The other steps are similar as when installing the free trial version.
 File permissions should be set in such a way that the code is only made available to users which are covered by the licence. File permissions should be set in such a way that the code is only made available to users which are covered by the licence.
  
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     - The ''molpro.exe'' executable, which is the main program. For parallel computation, multiple copies of ''molpro.exe'' are started by a single instance of ''molpro'' shell script using the appropriate system utility, e.g. ''mpiexec''.     - The ''molpro.exe'' executable, which is the main program. For parallel computation, multiple copies of ''molpro.exe'' are started by a single instance of ''molpro'' shell script using the appropriate system utility, e.g. ''mpiexec''.
     - Machine-ready basis-set, and other utilities and libraries.     - Machine-ready basis-set, and other utilities and libraries.
-  * **Tuning** The program can be tuned for production by running tuning inputs and by making manual changes to the environment. 
   * **Testing** A suite of self-checking test jobs is run to provide assurance that the code as built will run correctly.   * **Testing** A suite of self-checking test jobs is run to provide assurance that the code as built will run correctly.
   * **Final Install** The program can be run directly from the source tree in which it is built, but it is usually recommended to run the procedure that installs the essential components in standard system directories.   * **Final Install** The program can be run directly from the source tree in which it is built, but it is usually recommended to run the procedure that installs the essential components in standard system directories.
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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 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
-brew install doxygen eigen gcc lapack python3 mpich cmake coreutils wget+brew install doxygen eigen gcc lapack python3 mpich cmake coreutils wget make
 brew link mpich brew link mpich
 +export PATH=${HOMEBREW_PREFIX}/opt/make/libexec/gnubin:$PATH
  
 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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 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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 in the Molpro base directory. Most of the standard options for GNU //make// can be used safely; in particular, ''-j'' can be used to speed up compilation on a parallel machine. The program can then be accessed by making sure the ''%%bin/%%'' directory is included in the PATH and issuing the command ''molpro''. in the Molpro base directory. Most of the standard options for GNU //make// can be used safely; in particular, ''-j'' can be used to speed up compilation on a parallel machine. The program can then be accessed by making sure the ''%%bin/%%'' directory is included in the PATH and issuing the command ''molpro''.
  
-==== Tuning ==== +==== Adjusting the default environment for Molpro ====
- +
-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**+
  
 The default running options for Molpro are stored in the script ''%%bin/molpro%%''. After program installation, either using binary or from source files, this file should be reviewed and adjusted, if necessary, to make system wide changes. The default running options for Molpro are stored in the script ''%%bin/molpro%%''. After program installation, either using binary or from source files, this file should be reviewed and adjusted, if necessary, to make system wide changes.