Metadata-Version: 2.1
Name: xdatbus
Version: 0.0.193
Summary: A python package to analyze XDATCAR files generated from VASP
Home-page: https://xdatbus.readthedocs.io/en/latest/
License: MIT
Keywords: python,vasp,xdatcar,aimd
Author: Jiacheng Wang
Author-email: jiachengwang@umass.edu
Maintainer: Jiacheng Wang
Requires-Python: >=3.10,<3.13
Classifier: Development Status :: 1 - Planning
Classifier: Intended Audience :: Science/Research
Classifier: License :: OSI Approved :: MIT License
Classifier: Operating System :: OS Independent
Classifier: Programming Language :: Python :: 3
Classifier: Programming Language :: Python :: 3.10
Classifier: Programming Language :: Python :: 3.11
Classifier: Programming Language :: Python :: 3.12
Provides-Extra: vis
Requires-Dist: ase (>=3.22.1,<3.23.0)
Requires-Dist: biotite (>=0.37.0,<0.38.0) ; extra == "vis"
Requires-Dist: bpy (>=4.0.0,<4.1.0) ; (python_version == "3.10.0") and (extra == "vis")
Requires-Dist: mdanalysis (>=2.6.1,<2.7.0)
Requires-Dist: molecularnodes (>=4.0.5,<4.1.0) ; (python_version == "3.10.0") and (extra == "vis")
Requires-Dist: numpy (>=1.26.3,<1.27.0)
Requires-Dist: ovito (>=3.9.4,<3.10.0) ; extra == "vis"
Requires-Dist: pandas (>=2.2.0,<2.3.0)
Requires-Dist: plotly (>=5.18.0,<5.19.0)
Requires-Dist: pymatgen (>=2023.11.12,<2023.12.0)
Requires-Dist: pyyaml (>=6.0.1,<6.1.0) ; extra == "vis"
Requires-Dist: rdkit (>=2023.9.1,<2023.10.0) ; extra == "vis"
Project-URL: Documentation, https://xdatbus.readthedocs.io/en/latest/
Project-URL: Repository, https://github.com/jcwang587/xdatbus/
Description-Content-Type: text/markdown

<p align="center"> 
<img src="https://raw.githubusercontent.com/jcwang587/xdatbus/main/docs/logo.png"/>
</p>

# xdatbus

[![Build](https://github.com/jcwang587/xdatbus/actions/workflows/build.yml/badge.svg)](https://github.com/jcwang587/xdatbus/actions/workflows/build.yml)
[![Conda](https://img.shields.io/conda/v/xdatbus/xdatbus?logo=anaconda&label=conda&color=rgb(67%2C%20176%2C%2042))](https://anaconda.org/xdatbus/xdatbus)
[![codecov](https://codecov.io/gh/jcwang587/xdatbus/branch/main/graph/badge.svg?token=V27VIJZDAE)](https://codecov.io/gh/jcwang587/xdatbus)

**xdatbus** is a Python library designed specifically for VASP users engaged in research on ab-initio MD simulations, as well as biased MD simulations. The primary file addressed by the package is the XDATCAR, a trajectories file generated by the Vienna Ab-initio Simulation Package (VASP). The package documentation can be accessed [here](https://xdatbus.readthedocs.io/en/latest/) and the Jupyter Notebook [tutorial](https://github.com/jcwang587/xdatbus/tree/main/examples) is also available.


## Installation

Make sure you have a Python interpreter, preferably version 3.10 or higher. Then, you can simply install xdatbus from pypi using `pip`:

```bash
pip install xdatbus
```

If you'd like to use the latest unreleased version on the main branch, you can install it directly from GitHub:

```bash
pip install -U git+https://https://github.com/jcwang587/xdatbus
```
The package is also availabe from conda-based installation. It is generally recommended you first create a separate environment, then you can install xdatbus via conda as well via the xdatbus channel on Anaconda cloud:
```bash
conda install --channel xdatbus xdatbus
```

If you plan to use PLUMED to analyze biased MD sampling results, you can also install the conda version of PLUMED together:
```bash
conda install -c xdatbus -c conda-forge xdatbus plumed
```

## Get Started

This is a brief example demonstrating how to use the basic function of xdatbus to aggregate multiple xdatcar files into one and unwrap the coordinates into an .xyz file:

```python
import os
from xdatbus import xdc_aggregate, xdc_unwrap

xdc_dir = "./data"
xdb_path = os.path.dirname(xdc_dir)

xdc_aggregate(xdc_dir=xdc_dir, output_path=xdb_path)
xdc_unwrap(xdc_path=xdb_path)
```

## Update log
`0.0.6` first upload for test

