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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.

calc_ds

clancelot

A set of computational chemistry Python libraries and tools developed by the Clancy Group, Cornell University

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"

fielddressed

Easy plotting of field-dressed states.

franckcondon

gencitations

Painless bibtex generator for ORCA logfiles.

geometric

Geometry optimization code that includes the TRIC coordinate system

geompca

Simple PCA using a subset of internal coordinates.

i-pi

i-PI: a universal force engine

jual

jupyter2slides

Cloud Native Presentation Slides with Jupyter Notebook + Reveal.js

libmolsym

ligparam

Simple GUI to facilitate ligand parametrization using OpenMM

lindenmayer

L-systems

mcgridprep

Prepare/run 2D Grids with OpenMolcas

mopicgen

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

mymplrc

nddia

N/D diabatiziation of adiabatic potential energy curves.

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

orcatrjvis

pdfrw

pdfrw is a pure Python library that reads and writes PDFs

pizza

plotprofile

Quickly generate reaction path profiles.