General

What’s new in PLAMS for AMS2023?

• The ASE Calculator for AMS class for running any AMS engine with ASE (see: AMSCalculator: ASE geometry optimizer with AMS forces)

• Classes for calculating reduction and oxidation potentials with ADF and optionally COSMO-RS

• The ADFCOSMORSCompoundJob class for running jobs equivalent to “Task COSMO-RS Compound” in the AMS GUI. Such a job generates a .coskf file for use with COSMO-RS.

• The calculation of the vibronic density of states has been added to PLAMS.

• Classes for running and restarting molecular dynamics (MD) jobs with AMS

• A class for generating and analyzing conformers

• Quick jobs, like for example the preoptimize() function let you quickly optimize a Molecule

• Packmol interface for generating liquid and gas mixtures, solid-liquid interfaces, and microsolvation spheres

• File format conversion tools for converting VASP, Gaussian, or Quantum ESPRESSO output to ams.rkf and engine.rkf files that can be opened with the AMS GUI

• Plotting tools for plotting a molecule or ASE Atoms inside a Jupyter notebook

• Plotting tools for plotting the electronic band structure

• Additions to AMSResults: get_homo_energies(), get_lumo_energies, get_smallest_homo_lumo_gap()

• Additions to Molecule: guess_atomic_charges(), set_density(), get_unique_bonds(), get_unique_angles()

• Many new Examples