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2016-12-01-lbl

aykol

bayesmark

Benchmark framework to easily compare Bayesian optimization methods on real machine learning tasks

camd

Agent-based sequential learning software for materials discovery

cdk

The Chemistry Development Kit

custodian

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

datacarpentry.github.io

Website repo

fireworks

The Fireworks Workflow Management Repo.

libact

Pool-based active learning in Python

matmethods

matminer

data mining for Materials Science

mpcontribs

MP's User Contribution Framework

mpsentries

code, logs and documentation for MP's workflow and builder sentries

mpworks

merges pymatgen, custodian, and FireWorks into a custom workflow for Materials Project

piro

Software for evaluating pareto-optimal synthesis pathways

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.

pyrank

A python package for rank aggregation methods applied to materials design and selection

python-ecology-lesson

:page_with_curl: Data Carpentry Python lessons on ecology

qmpy

A suite of computational materials science tools.

skflow

Simplified interface for TensorFlow (mimicking Scikit Learn) for Deep Learning

structure_view

a chemview wrapper to visualize pymatgen structures in jupyter notebook

tensorflow

Computation using data flow graphs for scalable machine learning