Andrew S. Rosen's Projects
Andrew's GitHub profile
atomate2 is a library of computational materials science workflows
Parsers and algorithms for computational chemistry logfiles
Crystal graph convolutional neural networks for predicting material properties.
Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov
A Python package to generate collaborator info for NSF COA forms
Pythonic tool for running machine-learning/high performance/quantum-computing workflows in heterogenous environments.
Covalent plugin for HPC batch job schedulers (e.g. Slurm, PBS, LSF, Flux, Cobalt) built around PSI/J
A simple, robust and flexible just-in-time job management framework in Python.
Deploy Dask on job schedulers like PBS, SLURM, and SGE
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.
Be a master builder of databases of material properties. Avoid the Kragle.
Globus Compute: High Performance Function Serving for Science
jobflow is a library for writing computational workflows.
MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.
MongoDB aggregation machine
Graph deep learning library for materials
MATLAB program for microkinetic modeling in catalysis
Python code to initialize adsorbates on MOFs
High-throughput DFT of MOFs using ASE/VASP
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.
MoS2 Phase Diagrams to accompany J. Phys. Chem. C article
Parsl - a Python parallel scripting library
Python script to plot periodic trends as a heat map over the periodic table of elements
Phonon code
Prefect is a workflow orchestration tool empowering developers to build, observe, and react to data pipelines
Prefect integrations with the Dask execution framework.
Data validation using Python type hints
A Python library for solution chemistry