Ardalanhayatifar

lammps_education_reaxff_win

pint

Operate and manipulate physical quantities in Python

alchemical-best-practices

Best practice document for alchemical free energy calculations going to livecoms journal

loos

LOOS: a lightweight object-oriented structure analysis library

cdcalendar

A customisable, multilingual calendar with 3 different sizes. With LaTeX.

mdlabbook

mdlabbook is a markdown-format lab notebook

WorkshopHackathon2018

Materials, issues and things for the 2018 Workshop and Hackathon

WorkshopPrace2021

Materials for the 2021 PRACE Workshop @ SurfSARA

tdl

TDL

lammps-input-files

LAMMPS inputs and data files

matgenb

Jupyter notebooks demonstrating the utilization of open-source codes for the study of materials science.

gii_minimization

Procedure to minimize structure GII using bond valence parameters (tabulated or user-supplied). Built around scipy.optimize.minimize and pymatgen python package

computationalmaterials

Introductory Guide to PyMatgen, Fireworks, Atomate

pymatgen_examples

Some examples of using pymatgen code

workshop

The Materials Project Workshop Curriculum

cif2cell

Generating geometries for electronic structure calculations from CIF files.

moltemplate

A general cross-platform tool for preparing simulations of molecules and complex molecular assemblies

AutoSolvate

Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules

vmd_density_profile

Computing 1-D atomic densities in macromolecular simulations: The density profile tool for VMD.

lammps-testing

Collection of regression tests for LAMMPS MD code

lammps_interface

A barebones interface for lammps

Kinisot

Compute Kinetic Isotope Effects using the Bigeleisen-Mayer equation

freud-examples

Examples for the freud library.

lammps

Public development project of the LAMMPS MD software package

pycon-au-slides

RISE

RISE: "Live" Reveal.js Jupyter/IPython Slideshow Extension

mdanalysis

MDAnalysis is a Python library to analyze molecular dynamics simulations.

fourier

An Interactive Introduction to Fourier Transforms

raw

The missing link between spreadsheets and data visualization

scientific-python-lectures

Lectures on scientific computing with python, as IPython notebooks.