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aizynthfinder

A tool for retrosynthetic planning

bhjs

Electronic Supporting Information for our paper modelling two small-molecule Bulk Heterojunctions.

bin

Personal Scripts

cclib

Parsers and algorithms for computational chemistry logfiles

chemvapdep

A python package to run Chemical Vapour Deposition MD simulations with GROMACS.

clayff

A GROMACS implementation of the ClayFF force field

dotfiles

Linux configuration files for various shells

espana

extendedhuckel

gromacswrapper

GromacsWrapper wraps system calls to GROMACS tools into thin Python classes (GROMACS 4.6.5 - 2021 supported).

ist_screening

ist_spherenet

jacopo

A Program for the calculation of electronic couplings with various methods

kugupu

latex_conference_org

LaTeX scripts to generate a Book of Abstracts and Participant Badges for a conference organisation.

md-structure-factor

Calculates 3d structure factor and simulated x-ray diffraction pattern from molecular dynamics trajectories

mdanalysis

MDAnalysis is a Python library to analyze molecular dynamics trajectories.

ofet_strain

paretadf

pyaom

A python implementation of the Analytic Overlap Method (AOM) utilizing CP2K DFT calculations

pysisyphus

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

python-scopus

PyScopus

pyxtal

A code to generate atomic structure with symmetry

retinal_ecd

rmsd

Calculate Root-mean-square deviation (RMSD) of two molecules, using rotation, in xyz or pdb format

vaisd

A program for normal modes analyses