Workflows and AutomationΒΆ

../_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/generate_amsmovie_zoomed.png

Conformers

Keywords: Conformer generation, Boltzmann weighted spectra

../_images/t13-addtosdf.png

Multiple molecules multiple methods

Keywords: GUI workflows, 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)

../_images/shortest_paths.png

ACE Reaction Network

Keywords: Reaction network generation, ACE reaction, graph-based methods