| Name | xyz-parser JSON |
| Version |
0.0.12
JSON |
| download |
| home_page | None |
| Summary | Parser of the xyz file format. Used in chemistry. |
| upload_time | 2025-02-15 01:46:41 |
| maintainer | None |
| docs_url | None |
| author | None |
| requires_python | >=3.13 |
| license | None |
| keywords |
chemistry
parsers
|
| VCS |
 |
| bugtrack_url |
|
| requirements |
No requirements were recorded.
|
| Travis-CI |
No Travis.
|
| coveralls test coverage |
No coveralls.
|
# xyz_parser
A python parser for the fileformat (.xyz) used for storing computational
chemistry data.
# Install
```bash
pip install xyz_parser
```
# Use
```python
import xyz_parser
with open('molecules.xyz') as mols_file:
molecule = xyz_parser.parse(mols_file)
for molecule in molecules:
print(f'{molecule.natoms=}')
print(f'{molecule.comment=}')
for atom in molecule.data:
print(f'{atom['atom']=}', end='')
print(f'{atom['xyz']=}', end='')
print(f'{atom['extra']=}')
```
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