Workflows and Automation

../_images/icon-plams-compact.svg

Python Scripting With PLAMS

Keywords: introduction to PLAMS, scripted workflows, automation

../_images/title3.png

Generating a batch of jobs and collecting results: Basis Set Effects for NH3 Geometry

Keywords: batch jobs from the GUI, AMSjobs, AMSprep and AMSreport, basis sets

../_images/t13-conformer-ir-all.png

Multiple molecules, conformers, multiple methods

Keywords: conformer generation, Boltzmann weighted spectra, SDF files, multiple molecules in AMSinput

../_images/title2.png

Multiscale modeling of OLED devices

Keywords: organic electronics, OLED, physical vapor deposition, thin-film morphologies, Ionization Potentials (IP), Electron Affinities (EA)