Pinned Repositories
clancelot
A set of computational chemistry Python libraries and tools developed by the Clancy Group, Cornell University
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.
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/gencitations
Painless bibtex generator for ORCA logfiles.
eljost/ligparam
Simple GUI to facilitate ligand parametrization using OpenMM
eljost/pywfo
Wavefunction overlaps between CI-functions in python.
eljost/franckcondon
eljost/geompca
Simple PCA using a subset of internal coordinates.
eljost/nddia
N/D diabatiziation of adiabatic potential energy curves.
eljost/pysisyphus-addons
Compiled addons for pysisyphus.
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/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/notebooks
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