![]() Any changes made to CONFIG or bin/molpro will be lost next time. the LAUNCHER variable may need changing from mpiexec to srun on a slurm system. Additionally a shell script bin/molpro is created, this is normally fine for a single machine install, but on other setups may need modification, eg. ![]() Normally CONFIG will not need changing, but you should at the least examine it, and change any configuration parameters which you deem necessary. This file contains machine-dependent parameters, such as compiler options. ![]() Next check that the tools you require, such as the Fortran compiler, are in your PATH. # prerequisite 2: install homebrew, starting from īrew install doxygen eigen gcc lapack libxml2 python3 mpich cmake coreutils wgetĮxport MPICXX=mpicxx MPICC=mpicc MPICH_CC=$/bin/molpro ConfigurationĪfter untarring the source code, change to the directory that has been created. # Note: Xcode 14.0 is incompatible with gcc, and cannot be used. # prerequisite 1: command line developer tools, start with xcode-select -install # build Molpro on MacOS, ARM architecture For Mac with Apple Silicon one could use: There are example Dockerfiles for fedora, suse and ubuntu. something like /usr/local/molpro/molpro_2021.2/bin/molpro) Installation of a full version You may now try to run molpro: /usr/local/molpro/molpro_20XX.X/bin/molpro (use proper path, e.g. When things have worked well, you should get a message: Token sucessfully downloaded and installed something like /usr/local/molpro/molpro_2021.2 will be suggested) hit return key 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) Enter bin directory to link Molpro (optional) (hit return key) Enter installation directory for Molpro files (e.g. You may hit the return key which will use the defaults. molpro-mpp-2021.2.1.linux_x86_64_sockets.sh.gz ) gunzip molpro-mpptype-arch.sh.gzħ) Run the file as root: sudo sh molpro-mpptype-arch.sh ![]() It may take a few seconds, until the page is displayed.ĭownload the version for your operating system (Linux or Mac, but not Windows).Ħ) Uncompress the file molpro-mpptype-arch.sh.gz (it might be called e.g. There should now be a link “Download token” and a line “Default token: Id= ….”ĥ) Now go to “Download” on your account page. In some cases, it may look like this: 4m00224dacb030:4m00224dacb031Ĥ) Enter the full string on your account page in the section “Licences”, in the box “Sysid”, and hit the return key. This will give an output such as: 4m00224dacb030 You have to determine the sysid of this computer.ģ) Run the script on the computer where you want to install Molpro on, like this: sh getinfo.sh Click this link and signĢ) The trial licence is only valid for one specific computer. Presently, trial licences are only available for Linux and Mac.ġ) On your account page which you made at, in section “Licences”, there is a link “Sign now”. If you hold a trial licence, then this corresponds to the installation of pre-built binaries as just describedĬomputer. Other configuration options may also be specified in the molpro script file found in the bin directory of the install.ĭetailed installation of the trial version Only after that, a valid token may be downloaded. 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. When your licence is valid for one specific computer only (e.g. token, e.g.: /usr/local/molpro-mpptype-arch/lib/.token All files of Molpro are installed, but the user must then manually install the key with the library files in a file named. If the script cannot find a key or automatically download it from the molpro website then the script will prompt that this part of the install has failed. If the script finds a licence key which has been cached in $HOME/.molpro/token from a previous install then that key will be installed with the software. The binaries are fully relocatable, the location can be changed when running the script interactively, the default is /usr/local. After downloading simply uncompress the gzip file, ensure it is executable, then directly run the file. Binaries are given as self-extracting tar archives which are installed by running them on the command line.
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