Parsers and plotting tools for computational chemistry
Project description
Table of Contents
About
A pure-python1 project to provide unit-aware uniform visualizations of common computational chemistry tasks. Essentially this means we provide:
- Plotting scripts for specific workflows
- Parsers for various software outputs
This is a spin-off from wailord
(here) which is meant to handle aggregated
runs in a specific workflow, while here the goal is to do no input handling and
very pragmatic output parsing, with the goal of generating uniform plots.
Features
- Scientific color maps for the plots
- Camera ready
- Unit preserving
- Via
pint
- Via
Supported Engines [WIP]
- ORCA (5.x)
- Scanning energies over a degree of freedom (
OPT
scans) - Nudged elastic band (
NEB
) visualizations (over the "linearized" reaction coordinate)
- Scanning energies over a degree of freedom (
Rationale
wailord
is for production runs, however often there is a need to collect
"spot" calculation visualizations, which should nevertheless be uniform, i.e.
either Bohr/Hartree or Angstron/eV or whatever.
Also I couldn't find (m)any scripts using the scientific colorschemes.
License
MIT. However, this is an academic resource, so please cite as much as possible via:
- The Zenodo DOI for general use.
- The
wailord
paper for ORCA usage
Footnotes
1 To distinguish it from my other thin-python wrapper projects
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