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Lori A. Burns (loriab)

loriab

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Company:Georgia Tech

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psi4

Lori A. Burns's starred repositories

cpython

The Python programming language

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numpy

The fundamental package for scientific computing with Python.

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matplotlib

matplotlib: plotting with Python

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ninja

a small build system with a focus on speed

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conda

A system-level, binary package and environment manager running on all major operating systems and platforms.

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MacOSX-SDKs

A collection of those pesky SDK folders: MacOSX10.1.5.sdk thru MacOSX11.3.sdk

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apptainer

Apptainer: Application containers for Linux

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xtb

Semiempirical Extended Tight-Binding Program Package

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unidecode

ASCII transliterations of Unicode text - GitHub mirror

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setup-miniconda

Set up your GitHub Actions workflow with conda via miniconda

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openff-toolkit

The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation available at http://open-forcefield-toolkit.readthedocs.io

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autodoc_pydantic

Seamlessly integrate pydantic models in your Sphinx documentation.

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QCFractal

A distributed compute and database platform for quantum chemistry.

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oneapi-ci

Sample configuration files for using oneAPI in CI systems

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simple-dftd3

reimplementation of the DFT-D3 program

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Einsums

Provides compile-time contraction pattern analysis to determine optimal tensor operation to perform.

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libecpint

A C++ library for the efficient evaluation of integrals over effective core potentials.

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ambit

C++ library for the implementation of tensor product calculations through a clean, concise user interface.

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optking

optking: A Python version of the PSI4 geometry optimization program by R.A. King

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ddX

Fast continuum solvation based on domain decomposition

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mctc-lib

Modular computation tool chain library

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gcp

Geometrical Counter-Poise Correction

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psixas

A PSI4 plugin for X-ray absorption spectra (XPS, NEXAFS, PP-NEXAFS)

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setup-apptainer

GitHub action to setup apptainer

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libefp

Parallel implementation of the Effective Fragment Potential Method

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pyrex

Reaction Energy eXtension for ab-initio Quantum Chemistry.

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pyvpt2

Python module for VPT2 calculations using Psi4 and QCEngine.

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libint-feedstock

A conda-smithy repository for libint.

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psi4fockci

A quick Psi4 implementation of SF-IP/EA.

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psicode-hugo-website

Psi4 user website psicode.org (was https://admiring-tesla-08529a.netlify.com/)

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