Andrew-S-Rosen

QMOF

The QMOF Database: A database of quantum-mechanical properties for metal-organic frameworks.

periodic_trends

Python script to plot periodic trends as a heat map over the periodic table of elements

mof_screen

High-throughput DFT of MOFs using ASE/VASP

xtb_ase

A fully featured ASE calculator for xTB

coapy

A Python package to generate collaborator info for NSF COA forms

cgcnn

Crystal graph convolutional neural networks for predicting material properties.

jobflow

jobflow is a library for writing computational workflows.

matgl

Graph deep learning library for materials

covalent

Pythonic tool for running machine-learning/high performance/quantum-computing workflows in heterogenous environments.

custodian

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

dask-jobqueue

Deploy Dask on job schedulers like PBS, SLURM, and SGE

pymatgen

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

pymatgen-io-validation

Comprehensive input/output validator. Made with the initial purpose of ensuring VASP calculations in the MP Database are compatible, with possible future expansion to cover other codes.

tblite

Light-weight tight-binding framework

arosen93

Andrew's GitHub profile

atomate2

atomate2 is a library of computational materials science workflows

doped

doped is a Python software for the generation, pre-/post-processing and analysis of defect supercell calculations, implementing the defect simulation workflow in an efficient, reproducible, user-friendly yet powerful and fully-customisable manner.

emmet

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

foundation

funcX

Globus Compute: High Performance Function Serving for Science

mace

MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.

maggma

MongoDB aggregation machine

monty

This repository implements supplementary useful functions for Python that are not part of the standard library. Examples include useful utilities like transparent support for zipped files etc.

parsl

Parsl - a Python parallel scripting library

phonopy

Phonon code

prefect

Prefect is a workflow orchestration tool empowering developers to build, observe, and react to data pipelines

prefect-dask

Prefect integrations with the Dask execution framework.

pydantic

Data validation using Python type hints

pyEQL

A Python library for solution chemistry

sella

A Python software package for saddle point optimization and minimization of atomic systems.