mretegan

crispy

Core-Level Spectroscopy Simulations in Python

comparison-of-multiplet-programs

Comparison of spectra calculated using different multiplet programs

atomic-parameters

Calculate the parameters of atomic configurations using Cowan's codes

dockerfile-x11

Docker image which provides X11 support via HTML5 VNC

Lipid14toGromacs

silx

silx toolkit

crispy-pan-learning

Notebooks for running multiplet calculations on pan-learning.org

diffeq

Differential Equations

dockerfile-base

Base docker image for other images

dockerfile-crispy

Docker image for Crispy

GAFFLipids2Gromacs

mretegan.github.io

Personal website

ndim

:books: Compute multidimensional volumes and monomial integrals.

orthopy

:triangular_ruler: Orthogonal polynomials in all shapes and sizes.

panosc-summerschool-2022

Content repo for the 2022 PaNOSC summerschool in Szeged

quadpy

:triangular_ruler: Numerical integration (quadrature, cubature) in Python

silx-training

training for the silx toolkit

thylakoid

Thylakoid membrane force field parameters and coordinates