pioud_process

A Python package for generating input and processing output of PIOUD (A Path Integral Molecular Dynamicscode integrated with Quantum ESPRESSO).

Features

• GUI Interface: A user-friendly graphical interface for:
  • Generating input files for PIOUD from and .cif crystal structure files.
  • Creating submission scripts for HPC clusters (PBS/SLURM).
  • Visualizing and setting up simulation parameters.

• Analysis Tools:
  • Time averaging of properties.
  • Radial Distribution Function (RDF) analysis.
  • SOAP (Smooth Overlap of Atomic Positions) analysis.
  • MBTR (Many-Body Tensor Representation) analysis.
  • Autocorrelation function calculation.

Installation

From PyPI (Recommended)

pip install pioud-process

From Source

To install the package from source, clone the repository and install it using pip:

git clone https://github.com/Aadhityan-A/pioud_process.git
cd pioud_process
pip install .

For development mode, use:

pip install -e .

Usage

Graphical User Interface (GUI)

After installation, you can launch the GUI using the command line:

pioud-process

The GUI allows you to:

1. File Input: Upload CIF files and set calculation prefixes.
2. PIMD Parameters: Configure Path Integral Molecular Dynamics settings (beads, blocks, steps, temperature, etc.).
3. QE Parameters: Set up Quantum ESPRESSO SCF parameters (cutoffs, k-points, smearing, etc.).
4. HPCC Submit: Generate submission scripts for PBS or SLURM schedulers.

Library Usage

You can also use the analysis modules directly in your Python scripts:

from pioud_process.time_average import calculate_qe_time_averaged_properties

# Example usage
# results = calculate_qe_time_averaged_properties(path_to_data, start_step, end_step)

Dependencies

• numpy
• ase
• scipy
• dscribe
• skmatter
• tkinter (usually included with Python)

License

This software is governed by the CeCILL license under French law and abiding by the rules of distribution of free software. You can use, modify and/ or redistribute the software under the terms of the CeCILL license as circulated by CEA, CNRS and INRIA at the following URL "http://www.cecill.info".

See the LICENSE file for details.