xyz_parser

A python parser for the fileformat (.xyz) used for storing computational chemistry data.

Install

pip install xyz_parser

Use

import xyz_parser

with open('molecules.xyz') as molecules_file:
    molecule = xyz_parser.parse(molecules_file)

for molecule in molecules:
    print(f'{molecule.natoms=}')
    print(f'{molecule.comment=}')
    for atom in molecule.atoms:
        print(f'{atom.symbol=}', end='')
        print(f' {atom.x=}', end='')
        print(f' {atom.y=}', end='')
        print(f' {atom.z=}', end='')
        print(f' {atom.extra=}')

Metadata

Release files for xyz-parser 0.0.15

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Source distribution (sdist)

Source distribution for xyz-parser 0.0.15
File	Size	Uploaded	Provenance
xyz_parser-0.0.15.tar.gz	2.4 kB	Feb 27, 2025	Without provenance	Details

Built distribution (wheel)

Table of built distributions (wheels) for xyz-parser 0.0.15
File	Interpreter	ABI	Platform	Reset
xyz_parser-0.0.15-py3-none-any.whl 2.9 kB Feb 27, 2025 Without provenance	Python 3	none	any	Details

Total release size: 5.3 kB

Release files / xyz_parser-0.0.15.tar.gz

Download URL	xyz_parser-0.0.15.tar.gz
Size	2.4 kB
Tags	Source
SHA-256 checksum How to use checksums	`86aeb4e013ae3e3f72d97fa09e8dccc749e7bb85a0a2b111639ffc920315f603`
BLAKE2b-256 checksum How to use checksums	`5861c010ace8c04f812ac1596a3c5261418fb381d3f01220b8fcbb040c9c1cc1`
Upload date	Feb 27, 2025
Uploaded using Trusted Publishing? What is trusted publishing?	No
Uploaded via	`twine/6.1.0 CPython/3.13.1`

Release files / xyz_parser-0.0.15-py3-none-any.whl

Download URL	xyz_parser-0.0.15-py3-none-any.whl
Size	2.9 kB
Tags	Python 3
SHA-256 checksum How to use checksums	`5b2fabcff5260c55e0954bd137c22977261f3a06697c38c072fec056547bbdaf`
BLAKE2b-256 checksum How to use checksums	`b86df36e203272867fabc4f64fa14da15c482c423c4a5f8e911b02215fcf2aae`
Upload date	Feb 27, 2025
Uploaded using Trusted Publishing? What is trusted publishing?	No
Uploaded via	`twine/6.1.0 CPython/3.13.1`

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