diff --git a/docs/source/conf.py b/docs/source/conf.py index 4f15243..2cc97c4 100644 --- a/docs/source/conf.py +++ b/docs/source/conf.py @@ -52,19 +52,21 @@ { "name": "GitHub", "url": "https://github.com/basf/mlipx", - "html": """ - - - - """, # noqa: E501 - "class": "", + "html": "", + "class": "fa-brands fa-github fa-2x", }, ], "source_repository": "https://github.com/basf/mlipx/", "source_branch": "main", "source_directory": "docs/source/", + "navigation_with_keys": True, } +# font-awesome logos +html_css_files = [ + "https://cdnjs.cloudflare.com/ajax/libs/font-awesome/6.0.0/css/brands.min.css", +] + # -- Options for hoverxref extension ----------------------------------------- # https://sphinx-hoverxref.readthedocs.io/en/latest/ diff --git a/docs/source/glossary.rst b/docs/source/glossary.rst index 4c3a02a..f9dd1c0 100644 --- a/docs/source/glossary.rst +++ b/docs/source/glossary.rst @@ -46,7 +46,7 @@ Glossary } packmol - Packmol is a software package used for building initial configurations for molecular dynamics or Monte Carlo simulations. It can generate a random collection of molecules using the specified density and composition. TODO add cite + Packmol is a software package used for building initial configurations for molecular dynamics or Monte Carlo simulations. It can generate a random collection of molecules using the specified density and composition. More information can be found at https://m3g.github.io/packmol/ . rdkit2ase A package for converting RDKit molecules to ASE atoms. diff --git a/docs/source/recipes/phase_diagram.rst b/docs/source/recipes/phase_diagram.rst index a16f1bd..f7f7627 100644 --- a/docs/source/recipes/phase_diagram.rst +++ b/docs/source/recipes/phase_diagram.rst @@ -25,3 +25,14 @@ You can run the following command to instantiate a test directory: This test uses the following Nodes together with your provided model in the :term:`models.py` file: * :term:`PhaseDiagram` + +.. dropdown:: Content of :code:`main.py` + + .. literalinclude:: ../../../examples/phase_diagram/main.py + :language: Python + + +.. dropdown:: Content of :code:`models.py` + + .. literalinclude:: ../../../examples/phase_diagram/models.py + :language: Python diff --git a/docs/source/recipes/pourbaix_diagram.rst b/docs/source/recipes/pourbaix_diagram.rst index a5bddf3..6e50773 100644 --- a/docs/source/recipes/pourbaix_diagram.rst +++ b/docs/source/recipes/pourbaix_diagram.rst @@ -27,3 +27,14 @@ Pourbaix Diagram This test uses the following Nodes together with your provided model in the :term:`models.py` file: * :term:`PourbaixDiagram` + +.. dropdown:: Content of :code:`main.py` + + .. literalinclude:: ../../../examples/pourbaix_diagram/main.py + :language: Python + + +.. dropdown:: Content of :code:`models.py` + + .. literalinclude:: ../../../examples/pourbaix_diagram/models.py + :language: Python diff --git a/docs/source/recipes/vibrational_analysis.rst b/docs/source/recipes/vibrational_analysis.rst index de84ba1..0c680b2 100644 --- a/docs/source/recipes/vibrational_analysis.rst +++ b/docs/source/recipes/vibrational_analysis.rst @@ -31,3 +31,14 @@ Then run the following commands to reproduce and inspect the results: This test uses the following Nodes together with your provided model in the :term:`models.py` file: * :term:`VibrationalAnalysis` + +.. dropdown:: Content of :code:`main.py` + + .. literalinclude:: ../../../examples/vibrational_analysis/main.py + :language: Python + + +.. dropdown:: Content of :code:`models.py` + + .. literalinclude:: ../../../examples/vibrational_analysis/models.py + :language: Python