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The uncompromising Python code formatter

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Scientific Python Library Development Guide and Cookiecutter

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The Free Energy and Advanced Sampling Simulation Toolkit (FEASST) is a free, open-source, modular program to conduct molecular and particle-based simulations with flat-histogram Monte Carlo methods.

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FiPy is a Finite Volume PDE solver written in Python

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Feature Reduction Assistant for Metabolomics

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routines to create glass bead reference material

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Graphical Accuracy for SRMs QA Tool

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A high-level plotting API for pandas, dask, xarray, and networkx built on HoloViews

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python routines and utilities for quantum chemistry

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Modern Fortran toolkit for analyzing GROMACS simulations

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Fork of library used in reading xtc files from GROMACS simulations

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Multi-spectrum Analysis Tool for Spectroscopy

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Multireaction ab initio thermochemistry

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A client library for executing notebooks. Formally nbconvert's ExecutePreprocessor

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