scalable molecular simulation
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Updated
Aug 9, 2024 - Python
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.
AiiDA Plugin for ORCA
An ORCA helper in python
Visual Studio Code Extension for ORCA inp-files
🐰 Simple basis set parser for the ORCA quantum chemistry package
Script to help start and use ORCA quantum chemistry software
Some ORCA 5.0 scripts i use in my workflow
Analyzes the section 'LOEWDIN REDUCED ORBITAL POPULATIONS PER MO' in ORCA output files.
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
ORCA .out, GPAW .txt parser
Creating and submitting ORCA input; processing ORCA output.
Python script to prepare .info files for the glowfreqs program from ORCA quantum chemistry calculations.
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