Lnaden

Levi Naden's starred repositories

github-repo-stats

GitHub Action for advanced repository traffic analysis and reporting

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staged-recipes

A place to submit conda recipes before they become fully fledged conda-forge feedstocks

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conda-libmamba-solver

The libmamba based solver for conda.

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cookiecutter

A cross-platform command-line utility that creates projects from cookiecutters (project templates), e.g. Python package projects, C projects.

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covid

MolSSI SARS-CoV-2 Biomolecular Simulation Data and Algorithm Store

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opt_einsum

⚡️Optimizing einsum functions in NumPy, Tensorflow, Dask, and more with contraction order optimization.

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openmm

OpenMM is a toolkit for molecular simulation using high performance GPU code.

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openmmtools

A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.

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numpy

The fundamental package for scientific computing with Python.

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parsl

Parsl - a Python parallel scripting library

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pytest

The pytest framework makes it easy to write small tests, yet scales to support complex functional testing

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psi4numpy

Combining Psi4 and Numpy for education and development.

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psi4

Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python

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QCElemental

Periodic table, physical constants, and molecule parsing for quantum chemistry.

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QCEngine

Quantum chemistry program executor and IO standardizer (QCSchema).

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QCFractal

A distributed compute and database platform for quantum chemistry.

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pydantic

Data validation using Python type hints

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pymbar

Python implementation of the multistate Bennett acceptance ratio (MBAR)

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QCPortal

A client interface to the QCArchive Project (read-only image of QCFractal)

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yank

An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.

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cookiecutter-cms

Python-centric Cookiecutter for Molecular Computational Chemistry Packages

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