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