Python tools for automating routine tasks encountered when running quantum chemistry computations.
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Updated
Jun 18, 2024 - Python
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
scalable molecular simulation
A python-based engine for computational chemistry calculations
AiiDA Plugin for ORCA
The Simple Python Computational Chemistry Interface (SPyCCI) provides a simple interface to run calculation and analysis using a wide range of computational chemistry softwares.
Visual Studio Code Extension for ORCA inp-files
Script to help start and use ORCA quantum chemistry software
Creating and submitting ORCA input; processing ORCA output.
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
Python script to prepare .info files for the glowfreqs program from ORCA quantum chemistry calculations.
Arch Linux PKGBUILD file for ORCA quantum mechanics software package
Plots IR spectra from from ORCA output files
Some ORCA 5.0 scripts i use in my workflow
🐰 Simple basis set parser for the ORCA quantum chemistry package
Generalized Extended Broken Symmetry optimization
🐳 Simple Library serving as an Interface to connect the QM-Software ORCA with MongoDB.
Complete Basis Set (CBS) Extrapolation from CCSD(T)/cc-pVTZ and CCSD(T)/cc-pVQZ Single Point Energies
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