eljost

pysisyphus

Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.

thermoanalysis

Stand-alone thermochemistry in python for ORCA and Gaussian.

sympleints

Molecular integrals over Gaussian basis functions using sympy.

gencitations

Painless bibtex generator for ORCA logfiles.

ligparam

Simple GUI to facilitate ligand parametrization using OpenMM

pywfo

Wavefunction overlaps between CI-functions in python.

franckcondon

geompca

Simple PCA using a subset of internal coordinates.

nddia

N/D diabatiziation of adiabatic potential energy curves.

pysisyphus-addons

Compiled addons for pysisyphus.

pysisyphus_paper_si

Supporting Information for the pysisyphus paper

AstroNvim_template

AstroNvim template (v4+)

AstroNvim_user

custom AstroNvim config containing my personal changes

batchprep

Easily prepare batches of input files for popular quantum chemistry codes.

daza_paper_si

Supporting information for "On the synthesis of N,1,4-Tri(4-alkoxy-2-hydroxybenzyl)-DAZA: Investigations on a unique reductive amination reaction"

i-pi

i-PI: a universal force engine

libmolsym

lindenmayer

L-systems

mopicgen

Easily create overviews of relevant MOs with python, Jmol and imagemagick.

mymplrc

nimble

Package manager for the Nim programming language.

NixOS-QChem

Nix derivations for HPC/Quantum chemistry software packages

nixpkgs

Nix Packages collection

notebooks

ommprotocol

A command line application to launch molecular dynamics simulations with OpenMM

pizza

QCEngine

Quantum chemistry program executor and IO standardizer (QCSchema).

rpr

sympy

A computer algebra system written in pure Python

TonUINO

Die DIY Musikbox (nicht nur) für Kinder