Package: analphipy
analphipyUtilities to perform metric analysis on fluid pair potentials. The main features
ofanalphipyas follows:Overviewanalphipyis a python package to calculate metrics for classical models for
pair potentials. It provides a simple and extendable api for pair potentials
creation. Several routines to calculate metrics are included in the package.FeaturesPre-defined spherically symmetric potentialsSimple interface to extended to user defined pair potentialsRoutines to calculateNoro-Frenkeleffective parameters.Routines to calculateJensen-ShannondivergenceStatusThis package is actively used by the author. Please feel free to create a pull
request for wanted features and suggestions!Quick startUse one of the following to installanalphipypipinstallanalphipyorcondainstall-cconda-forgeanalphipyExample usage# Create a Lennard-Jones potential>>>importanalphipy>>>p=analphipy.potential.LennardJones(sig=1.0,eps=1.0)# Get a Noro-Frenekl analysis object>>>n=p.to_nf()# Get effective parameters at inverse temperature beta>>>n.sig(beta=1.0)1.01560...>>>n.eps(beta=1.0)-1.0>>>n.lam(beta=1.0)1.44097...DocumentationSee thedocumentationfor a look atanalphipyin action.LicenseThis is free software. SeeLICENSE.ContactThe author can be reached atwpk@nist.gov.CreditsThis package was created withCookiecutterand thewpk-nist-gov/cookiecutter-pypackageProject template forked fromaudreyr/cookiecutter-pypackage.TODOremove# type: ignorefrom potentials.py, base_potentials.pyadd backcheck_untyped_defsto pyproject.toml mypy configremove use ofcustom_inheritChangelogChangelog foranalphipyUnreleasedSee the fragment files inchangelog.dv0.3.0 — 2023-08-04AddedPackage now available on conda-forgeChangedAdded better support for mypy/pyright type checking.v0.2.0 — 2023-05-04RemovedRemovedcached_decoratormodule.Removeddocfillermodule.AddedNow usemodule-utilitiesto
handle caching and docfilling.v0.1.0 — 2023-04-24ChangedUpdate package layoutNew linters via pre-commitDevelopment env now handled by toxv0.0.6 - 2023-03-22Full set of changes:v0.0.5...v0.0.6v0.0.5 - 2023-03-22Full set of changes:v0.0.4...v0.0.5v0.0.4 - 2022-09-27Full set of changes:v0.0.3...v0.0.4v0.0.3 - 2022-09-26Full set of changes:v0.0.2...v0.0.3v0.0.2 - 2022-09-26Full set of changes:v0.0.1...v0.0.2v0.0.1 - 2022-09-26This software was developed by employees of the National Institute of Standards
and Technology (NIST), an agency of the Federal Government. Pursuant to title 17
United States Code Section 105, works of NIST employees are not subject to
copyright protection in the United States and are considered to be in the public
domain. Permission to freely use, copy, modify, and distribute this software and
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