multiwfn

Multiwfn is an extremely powerful wavefunction analysis program, supports almost all of the most important wavefunction analysis methods. (Summary from the program web page.)

The official web page: http://sobereva.com/multiwfn/

Notes:

The package supports sequential and parallel execution via OpenMP. The number of CPU is selected by thenthreadsparameter of thesettings.iniconfiguration file, which can be programmatically updated by the psanitize command.

Interactive mode

$ module add multiwfn                
$ multiwfn

Interactive mode via the batch system

$ psubmit normal cli [ncpus=8]       # request interactive terminal session job with resources ([] - optional)
$ pgo                                # login to the job terminal
$ module add multiwfn                # in the job terminal - activate module
$ multiwfn-prep                      # prepare the default configuration file
$ psanitize --jobtype multiwfn settings.ini   # update it according to requested resources
$ multiwfn                           # start the program in the interactive mode - GUI output is not supported in the CLI mode

Example script (non-interactive mode)

#!/usr/bin/env infinity-env

module add multiwfn

# copy the default configuration file to the current directory
multiwfn-prep

# update number of CPUs
psanitize --jobtype multiwfn settings.ini

# start analysis
multiwfn < EOF
commands
...
...
EOF

Job submission as a single CPU job

$ psubmit normal test_me             # multiwfn execution on 1 CPU

Job submission as a parallel job

$ psubmit normal test_me 8           # multiwfn execution on 8 CPUs