https://github.com/luthaf/extended-xyz

https://github.com/luthaf/extended-xyz

Last synced: 18 days ago
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• Host: GitHub
• URL: https://github.com/luthaf/extended-xyz
• Owner: Luthaf
• Created: 2021-08-03T16:40:01.000Z (over 3 years ago)
• Default Branch: master
• Last Pushed: 2022-02-04T17:20:28.000Z (almost 3 years ago)
• Last Synced: 2024-11-09T04:39:07.905Z (2 months ago)
• Language: C++
• Size: 144 KB
• Stars: 0
• Watchers: 3
• Forks: 0
• Open Issues: 1
• Metadata Files:
  • Readme: README.md

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README

        
# Extended XYZ formal grammar and parser

This repository contains a [BNF-like formal grammar](extended-xyz.bnf) for the

extended XYZ format, created from the plain text specification at

https://github.com/libAtoms/extxyz.

It also contains a parser for this grammar implemented in C, and a Python

binding to the C parser.

**Installing the Python module**:

```bash

python setup.py install

# or

pip install .

```

Example usage:

```python

from exyz import parse_comment_line

line = (

    'Properties=species:S:1:pos:R:3 s=string s2="test \\" string" b=T r=3.42 i=-33 '

    + 'a_i=[3, 4, 5] a_r=[-22, 4.2] a_b="T T F" a_s={a b c}'

)

properties, info = parse_comment_line(line)

print("Atomic properties:")

print(properties.to_dict())

# output:

# {'species': {'type': 'string', 'count': 1}, 'pos': {'type': 'real', 'count': 3}}

print("\nFrame properties:")

print(info.to_dict())

# output:

# {'s': 'string', 's2': 'test " string', 'b': True, 'r': 3.42, 'i': -33,

# 'a_i': array([3, 4, 5]), 'a_r': array([-22. ,   4.2]),

# 'a_b': array([ True,  True, False]), 'a_s': array(['a', 'b', 'c'], dtype='