[WIP] docs

docs/Makefile

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+# Minimal makefile for Sphinx documentation
+#
+
+# You can set these variables from the command line, and also
+# from the environment for the first two.
+SPHINXOPTS    ?=
+SPHINXBUILD   ?= sphinx-build
+SOURCEDIR     = .
+BUILDDIR      = _build
+
+# Put it first so that "make" without argument is like "make help".
+help:
+	@$(SPHINXBUILD) -M help "$(SOURCEDIR)" "$(BUILDDIR)" $(SPHINXOPTS) $(O)
+
+.PHONY: help Makefile
+
+# Catch-all target: route all unknown targets to Sphinx using the new
+# "make mode" option.  $(O) is meant as a shortcut for $(SPHINXOPTS).
+%: Makefile
+	@$(SPHINXBUILD) -M $@ "$(SOURCEDIR)" "$(BUILDDIR)" $(SPHINXOPTS) $(O)

docs/conf.py

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+# Configuration file for the Sphinx documentation builder.
+#
+# For the full list of built-in configuration values, see the documentation:
+# https://www.sphinx-doc.org/en/master/usage/configuration.html
+
+# -- Project information -----------------------------------------------------
+# https://www.sphinx-doc.org/en/master/usage/configuration.html#project-information
+
+project = 'qe-tools'
+copyright = '2024, Marnik Bercx'
+author = 'Marnik Bercx'
+
+# -- General configuration ---------------------------------------------------
+# https://www.sphinx-doc.org/en/master/usage/configuration.html#general-configuration
+
+extensions = [
+    "myst_parser",
+    # "autodoc2",
+    # "sphinx.ext.intersphinx",
+    # "sphinx.ext.viewcode",
+    # "sphinx.ext.autodoc",
+    # "sphinx.ext.autosummary",
+    "sphinx_design",
+    "sphinx_copybutton",
+]
+
+templates_path = ['_templates']
+exclude_patterns = ['_build', 'Thumbs.db', '.DS_Store']
+
+
+
+# -- Options for HTML output -------------------------------------------------
+# https://www.sphinx-doc.org/en/master/usage/configuration.html#options-for-html-output
+
+html_theme = "sphinx_book_theme"
+html_static_path = ['_static']

docs/index.md

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+# Welcome to `qe-tools`'s documentation!
+
+## 💾 Installation
+
+To install the package from the [PyPI](https://pypi.org/), simply use `pip`:
+
+```
+pip install qe-tools
+```
+
+## 💡 Tutorials
+
+```{toctree}
+tutorials/getting_started.md
+tutorials/alternatives.md
+```

docs/make.bat

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+@ECHO OFF
+
+pushd %~dp0
+
+REM Command file for Sphinx documentation
+
+if "%SPHINXBUILD%" == "" (
+	set SPHINXBUILD=sphinx-build
+)
+set SOURCEDIR=.
+set BUILDDIR=_build
+
+%SPHINXBUILD% >NUL 2>NUL
+if errorlevel 9009 (
+	echo.
+	echo.The 'sphinx-build' command was not found. Make sure you have Sphinx
+	echo.installed, then set the SPHINXBUILD environment variable to point
+	echo.to the full path of the 'sphinx-build' executable. Alternatively you
+	echo.may add the Sphinx directory to PATH.
+	echo.
+	echo.If you don't have Sphinx installed, grab it from
+	echo.https://www.sphinx-doc.org/
+	exit /b 1
+)
+
+if "%1" == "" goto help
+
+%SPHINXBUILD% -M %1 %SOURCEDIR% %BUILDDIR% %SPHINXOPTS% %O%
+goto end
+
+:help
+%SPHINXBUILD% -M help %SOURCEDIR% %BUILDDIR% %SPHINXOPTS% %O%
+
+:end
+popd

docs/tutorials/alternatives.md

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+# Alternative Design
+
+If you want to parse all the inputs and outputs from a certain directory:
+
+```
+from qe_tools.parsers import PwParser
+
+parser = PwParser.from_dir('pw_run')
+```
+
+Then you can obtain the outputs as
+
+```
+parser.outputs['structure']
+```
+
+What if you want to get the `pymatgen` structure?
+
+```
+parser.get_outputs(fmt='pymatgen')['structure']
+```
+
+## Partial parsing
+
+Let's say you _only_ want to parse the `stdout`.
+This could be a use case, i.e. the user wants to get a certain output or input as quickly as possible.
+
+### Using the main `PwParser` class
+
+I would really like there to be a single tool that quickly gives the user access to all `pw.x` parsing functionality.
+
+```
+from qe_tools.parsers import PwParser
+
+parser = PwParser.from_stdout('path/to/stdout_file')
+```
+
+All methods currently would be:
+
+```
+parser = PwParser.from_stdout('path/to/stdout_file')
+parser = PwParser.from_xml('path/to/stdout_file')
+parser = PwParser.from_crash('path/to/stdout_file')
+parser = PwParser.from_input('path/to/stdout_file')
+```
+
+```
+from qe_tools.outputs import PwOutput
+```

docs/tutorials/getting_started.md

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+# Getting started
+
+## Parsing `pw.x` outputs
+
+Say we have just run a `pw.x` calculation in the `qe_dir` directory:
+
+```
+from qe_tools.outputs.pw import PwOutput
+
+pw_out = PwOutput.from_dir("qe_dir")
+pw_out.outputs
+```
+
+> This will now produce a massive amount of output because the whole XML is in there.