https://github.com/vitroid/pairlist
Make the pair list from the atomic positions.
https://github.com/vitroid/pairlist
Last synced: 4 months ago
JSON representation
Make the pair list from the atomic positions.
- Host: GitHub
- URL: https://github.com/vitroid/pairlist
- Owner: vitroid
- Created: 2016-12-18T13:55:31.000Z (over 9 years ago)
- Default Branch: master
- Last Pushed: 2025-02-08T10:46:44.000Z (over 1 year ago)
- Last Synced: 2025-04-12T22:39:48.095Z (about 1 year ago)
- Language: Jupyter Notebook
- Size: 322 KB
- Stars: 1
- Watchers: 2
- Forks: 0
- Open Issues: 1
-
Metadata Files:
- Readme: README.md
Awesome Lists containing this project
README
# pairlist
Generates the pair list of atoms that are closer to each other than the
given threshold under the periodic boundary conditions.
version 0.6.2
## 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](https://vitroid.github.io/PairList/pairlist.html).
See [benchmark.ipynb](https://colab.research.google.com/github/vitroid/PairList/blob/master/benchmark.ipynb) for the comparison with other methods.
## Algorithm
A simple cell division algorithm is implemented.
## Demo
It requires [GenIce](https://github.com/vitroid/GenIce) to make the test data.
```shell
% make test
```
## Requirements
* python
* numpy
## Bugs