Workflows and Automation


Python Scripting With PLAMS

Keywords: introduction to PLAMS, scripted workflows, automation


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


Multiple molecules, conformers, multiple methods

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


Multiscale modeling of OLED devices

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