Pinned Repositories
franckcondon
gencitations
Painless bibtex generator for ORCA logfiles.
ligparam
Simple GUI to facilitate ligand parametrization using OpenMM
pysisyphus
Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.
pysisyphus-addons
Compiled addons for pysisyphus.
pywfo
Wavefunction overlaps between CI-functions in python.
sympleints
Molecular integrals over Gaussian basis functions using sympy.
td
Parsing and plotting of excited state calculations from Gaussian/Turbomole/ORCA.
thermoanalysis
Stand-alone thermochemistry in python for ORCA and Gaussian.
eljost's Repositories
eljost/pysisyphus
Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.
eljost/thermoanalysis
Stand-alone thermochemistry in python for ORCA and Gaussian.
eljost/sympleints
Molecular integrals over Gaussian basis functions using sympy.
eljost/ligparam
Simple GUI to facilitate ligand parametrization using OpenMM
eljost/gencitations
Painless bibtex generator for ORCA logfiles.
eljost/pywfo
Wavefunction overlaps between CI-functions in python.
eljost/franckcondon
eljost/pysisyphus-addons
Compiled addons for pysisyphus.
eljost/geompca
Simple PCA using a subset of internal coordinates.
eljost/nddia
N/D diabatiziation of adiabatic potential energy curves.
eljost/pysisyphus_paper_si
Supporting Information for the pysisyphus paper
eljost/AstroNvim_template
AstroNvim template (v4+)
eljost/AstroNvim_user
custom AstroNvim config containing my personal changes
eljost/batchprep
Easily prepare batches of input files for popular quantum chemistry codes.
eljost/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"
eljost/hephystos
eljost/i-pi
i-PI: a universal force engine
eljost/libmolsym
eljost/lindenmayer
L-systems
eljost/mopicgen
Easily create overviews of relevant MOs with python, Jmol and imagemagick.
eljost/mymplrc
eljost/nimble
Package manager for the Nim programming language.
eljost/NixOS-QChem
Nix derivations for HPC/Quantum chemistry software packages
eljost/nixpkgs
Nix Packages collection
eljost/ommprotocol
A command line application to launch molecular dynamics simulations with OpenMM
eljost/pizza
eljost/QCEngine
Quantum chemistry program executor and IO standardizer (QCSchema).
eljost/rpr
eljost/sympy
A computer algebra system written in pure Python
eljost/TonUINO
Die DIY Musikbox (nicht nur) für Kinder