wnstatmech 1.2.0

Package for handling the statistical mechanics of fermions and bosons

wnstatmech is a python package for handling the statistical mechanics of fermions and bosons.

Installation

Install from PyPI with pip by typing in your favorite terminal:

$ pip install wnstatmech

Performance controls

Fermion and Boson objects accept optional integration_epsabs and integration_epsrel arguments to control numerical integration accuracy. Their scalar exact-result caches retain 1,024 entries by default; pass cache_size=0 to disable them or call clear_cache() to clear a particle’s cached values and chemical-potential warm start.

For an application-specific direct inversion, install a chemical-potential function that accepts scalar temperature and number-density values and returns alpha or None to use the numerical fallback:

electron.update_chemical_potential_function(my_direct_alpha)

For better throughput over many thermodynamic states, pass vectorized temperature and alpha arrays to compute_quantity rather than calling it repeatedly in a Python loop:

import wnstatmech as ws
import numpy as np

electron = ws.fermion.create_electron(integration_epsrel=1.0e-6)
temperatures = np.geomspace(1.0e7, 1.0e10, 24)
alphas = np.linspace(-8.0, 8.0, 24)
pressures = electron.compute_quantity("pressure", temperatures, alphas)

Scalar call signatures remain backwards compatible with 1.0.x usage.

Performance benchmarks

Optional benchmarks measure representative scalar, batched, and fixed-density derivative workloads. They are separate from the correctness tests and are not run by the normal build. Install the benchmark extra and run them with:

$ pip install -e '.[benchmark]'
$ pytest benchmarks --benchmark-only

Benchmark results are most useful when compared before and after a change on the same machine. The benchmark cases intentionally create a fresh particle for scalar calls so that they measure a cold numerical solve rather than a cache hit.

Authors

• Bradley S. Meyer <[e-mail]>

• Lucas S. Walls <[e-mail]>

Contribute

• Issue Tracker: https://github.com/mbradle/wnstatmech/issues/

• Source Code: https://github.com/mbradle/wnstatmech/

• Contributing guide

License

The project is licensed under the GNU Public License v3 (or later).

Documentation

The project documentation is available at https://wnstatmech.readthedocs.io.

Usage

The best way to get started using wnstatmech is to follow the tutorial.