created documentation based on sisl

class-solution
Daniel Pozsar 2 months ago
parent 423ead86f5
commit f4b9fb062f

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# Read the Docs configuration file for Sphinx projects
# See https://docs.readthedocs.io/en/stable/config-file/v2.html for details
# Required
version: 2
# Set the OS, Python version and other tools you might need
build:
os: macOS-15.0.1
tools:
python: "3.9"
# You can also specify other tool versions:
# nodejs: "20"
# rust: "1.70"
# golang: "1.20"
# Build documentation in the "docs/" directory with Sphinx
sphinx:
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configuration: docs/conf.py
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# Fail on all warnings to avoid broken references
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# Optionally build your docs in additional formats such as PDF and ePub
formats:
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# - epub
# Optional but recommended, declare the Python requirements required
# to build your documentation
# See https://docs.readthedocs.io/en/stable/guides/reproducible-builds.html
python:
install:
- requirements: docs/requirements.txt
- requirements: requirements.txt

@ -6,6 +6,7 @@ More on the theoretical background can be seen on [arXiv](https://arxiv.org/abs/
- Run tests on different magnetic materials and compare it to Grogu Matlab --> ran on Jij_for_Marci_6p45ang, but I could not compare data - Run tests on different magnetic materials and compare it to Grogu Matlab --> ran on Jij_for_Marci_6p45ang, but I could not compare data
## Developing ## Developing
- Use ReadThe Docs [addons](https://docs.readthedocs.io/en/stable/addons.html)
- Check the symmetrization of the Hamiltonian and overlap matrix to make them hermitian - Check the symmetrization of the Hamiltonian and overlap matrix to make them hermitian
- Check if exchange field has scalar part - Check if exchange field has scalar part
- Add more tests!! - Add more tests!!

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# Sphinx build info version 1 # Sphinx build info version 1
# This file hashes the configuration used when building these files. When it is not found, a full rebuild will be done. # This file hashes the configuration used when building these files. When it is not found, a full rebuild will be done.
config: d8f86c3651bae6bbb2cfa348920c9196 config: 320e5b6dc420902025e0d306c97e86be
tags: 645f666f9bcd5a90fca523b33c5a78b7 tags: 645f666f9bcd5a90fca523b33c5a78b7

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Bibliography
============
.. bibliography:: bibliography.bib

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Changelog
=========
Coming soon...

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Citing grogupy
==============
Coming soon...

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Contributing to grogupy
=======================
Coming soon...

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Environment variables
=====================

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Implementation
==============

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.. grogupy documentation master file, created by
sphinx-quickstart on Thu Oct 10 17:10:03 2024.
You can adapt this file completely to your liking, but it should at least
contain the root `toctree` directive.
.. module:: grogupy
.. title:: grogupy: Script for calculating magnetic interactions
.. meta::
:description: Relativistic magnetic interactions from non-orthogonal basis sets.
:keywords: DFT, physics, grogu, magnetic interactions, Siesta
grogupy: Script for calculating magnetic interactions
=====================================================
Groupy is a generalized python script based on the Grogu matlab implementation.
More on the theoretical background can be seen `here <https://arxiv.org/abs/2309.02558>`_.
.. grid:: 1 1 2 2
:gutter: 2
.. grid-item-card:: -- Quick-start guides
:link: quickstart/index
:link-type: doc
Basic tutorial on how to use the `grogupy` script.
.. grid-item-card:: -- Implementation
:link: implementation/index
:link-type: doc
Detailed description of the implementation.
.. toctree::
:hidden:
:maxdepth: 2
:caption: Getting started
introduction
quickstart/index
cite
.. toctree::
:hidden:
:maxdepth: 2
:caption: User Guide
tutorials/index
.. toctree::
:hidden:
:maxdepth: 2
:caption: Advanced usage
implementation/index
environment
.. toctree::
:hidden:
:maxdepth: 2
:caption: Development
dev/index
.. toctree::
:hidden:
:maxdepth: 3
:caption: Extras
changelog/index
bibliography

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Introduction
============
The format of the documentation was based on and inspired by `sisl <https://sisl.readthedocs.io/en/latest/index.html>`_.
1.
2.
Package
-------
Go to :ref:`installation <quickstart>`.
Command line usage
------------------
Coming soon...

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Quickstart
==========
installation
------------
.. grid:: 1 2 2 2
:gutter: 4
.. grid-item-card:: pip
:columns: 12 12 6 6
grogupy can be installed via pip from `Test PyPI <https://test.pypi.org>`_.
++++
.. code-block:: bash
python3 -m pip install --index-url https://test.pypi.org/simple/ grogupy
Coming soon...

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Tutorials
=========
Coming soon...

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<section id="grogupy-script-for-calculating-magnetic-interactions">
<span id="module-grogupy"></span><h1>grogupy: Script for calculating magnetic interactions<a class="headerlink" href="#grogupy-script-for-calculating-magnetic-interactions" title="Link to this heading"></a></h1>
<p>Groupy is a generalized python script based on the Grogu matlab implementation.
More on the theoretical background can be seen <a class="reference external" href="https://arxiv.org/abs/2309.02558">here</a>.</p>
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<div class="highlight-bash notranslate"><div class="highlight"><pre><span></span>python3<span class="w"> </span>-m<span class="w"> </span>pip<span class="w"> </span>install<span class="w"> </span>--index-url<span class="w"> </span>https://test.pypi.org/simple/<span class="w"> </span>grogupy
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