scalable molecular simulation

Python tools for automating routine tasks encountered when running quantum chemistry computations.

Convert XYZ data to bond lengths & angles, calculate contacts, planes and dihedral angles and print tables

Plots absorption spectra from from ORCA output files

Syntax highlighting for Orca input files in vim

Plots IR spectra from from ORCA output files

A collection of scripts. Mostly computational chemistry.

An ORCA helper in python

AiiDA Plugin for ORCA

🐰 Simple basis set parser for the ORCA quantum chemistry package

Visual Studio Code Extension for ORCA inp-files

Align atomic coordinates in xyz files. Align one or more atoms to x-, y- and z-axes. Set origin to a selected atom or a centroid of selected atoms. Rotate atomic coordinates about arbitrary angles. Translate atomic coordinates.

Analyzes the section 'LOEWDIN REDUCED ORBITAL POPULATIONS PER MO' in ORCA output files.

Some ORCA 5.0 scripts i use in my workflow

Script to help start and use ORCA quantum chemistry software

ORCA .out, GPAW .txt parser and many more

These are important tools written for working with ORCA (a computational chemistry open source package) in a super-computing environment. They include multiple job submission scripts (BASH), multiple job cancellation (BASH), job setup with different geometries (in python), data extraction (BASH), final optimized geometry extraction (BASH) and

A repository containing tutorials for electronic structure analysis

Virtual Chemical Reactor and scripts for automated quantum chemistry calculations

Easily transfer selected states from ORCA output files into tables