1.9 KiB
grogu_magn Documentation
Overview
grogu_magn is a Python package designed for calculating relativistic magnetic interactions from non-orthogonal basis sets. The project is currently in alpha development stage (version 0.0.3).
Description
This package provides tools and utilities for working with DFT (Density Functional Theory) calculations and magnetic interactions in physics. It specializes in handling relativistic magnetic interactions within the context of non-orthogonal basis sets.
Authors
- Daniel Pozsar (danielpozsar@student.elte.hu)
- Laszlo Oroszlany (laszlo.oroszlany@ttk.elte.hu)
System Requirements
- Python >= 3.9
- Operating System: Platform independent
Dependencies
The package requires the following Python packages:
- numpy
- scipy
- sisl
- netcdf4
- openmpi
- mpi4py
Installation
The package uses the hatchling build system. Installation details will be provided in the project's repository.
Project Links
- Homepage: https://gitea.vo.elte.hu/et209d/grogu
- Documentation: https://gitea.vo.elte.hu/et209d/grogu
- Repository: https://gitea.vo.elte.hu/et209d/grogu
- Issue Tracker: https://gitea.vo.elte.hu/et209d/grogu
Development Status
The project is currently in Alpha status (Development Status :: 3 - Alpha), indicating it's in early development phase and may undergo significant changes.
Testing
The project uses pytest for testing with the following configurations:
- Python path is set to "src/grogu_magn/"
- Includes doctest modules
- Uses importlib import mode
Keywords
- DFT
- physics
- grogu
- magnetic interactions
License
This project is licensed under the MIT License.
Command Line Interface
The package provides a command-line interface through the grogu command:
grogu = "grogu:main"
Project Structure
The main package code is located in the src/grogu_magn/ directory, following modern Python packaging standards.