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2018fall_275

Mathematical Introduction to Electronic Structure Theory

abinit

The official github mirror of the Abinit repository. We welcome bug fixes and improvements. Note that most of the active developments are hosted on our https://gitlab.abinit.org/ server. Before embarking on making significant changes, please contact the Abinit group.

abipy

Open-source library for analyzing the results produced by ABINIT

abitutorials

Abinit tutorials based on AbiPy

astagroup.github.io

Documentation that simply works

atomate

atomate is a powerful software for computational materials science and contains pre-built workflows.

awesome-materials-informatics

Curated list of known efforts in materials informatics

carriercapture.jl

Package to compute trap-assisted electron and hole capture in semiconducting compounds

custodian

A simple, robust and flexible just-in-time job management framework in Python.

emmet

Be a master builder of databases of material properties. Avoid the Kragle.

fireworks

The Fireworks Workflow Management Repo.

fpctoolkit

matgenb

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

mlperovskites

mpmorph

MPmorph is a collection of tools to run and analyze ab-initio molecular dynamics (AIMD) calculations run with VASP, and is currently under development. It relies heavily on tools developed by the Materials Project (pymatgen, custodian, fireworks) and atomate.

nist-webbook-scrapyrt-spider

API for webbook.nist.gov

nistchempy

Python API for NIST Chemistry WebBook

nmr_local-structures

This is a repo that document the codes that used for processing DIBBS calculated NMR tensors as well as data mining and ML based on the DIBBS database

pycdt

pymatgen

Python Materials Genomics (pymatgen) is a robust materials analysis code that defines core object representations for structures and molecules with support for many electronic structure codes. It is currently the core analysis code powering the Materials Project.

pymatgen-db

Pymatgen-db provides an addon to the Python Materials Genomics (pymatgen) library (https://pypi.python.org/pypi/pymatgen) that allows the creation of Materials Project-style databases for management of materials data.

seekpath

A module to obtain and visualize k-vector coefficients and obtain band paths in the Brillouin zone of crystal structures

vasp-plot-modes

Code to convert DFPT modes in OUTCAR files to VESTA images

workshop

The Materials Project Workshop Curriculum