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pairlist

Generate neighbor list for the particles in a periodic boundary cell.

  • 0.5.1.3
  • PyPI
  • Socket score

Maintainers
1

pairlist

Generates the pair list of atoms that are closer to each other than the given threshold under the periodic boundary conditions.

version 0.5.1.3

Usage

See pairlist.h for the function definition and pairlist-test.c for usage.

Python API is served in pairlist.py. The API document is here.

See benchmark.ipynb for the comparison with other methods. Open In Colab benchmark

Algorithm

A simple cell division algorithm is implemented.

Demo

It requires GenIce to make the test data.

% make test

Requirements

  • python
  • numpy

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