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- add documentation for installation snapshots
- exclude windows + MDA latest CI
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yuxuanzhuang authored Dec 18, 2024
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8 changes: 6 additions & 2 deletions .github/workflows/gh-ci.yaml
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Expand Up @@ -20,15 +20,19 @@ defaults:

jobs:
main-tests:
if: "github.repository == 'yuxuanzhuang/ggmolvis'"
if: github.repository == 'yuxuanzhuang/ggmolvis'
runs-on: ${{ matrix.os }}
strategy:
fail-fast: false
matrix:
os: [ubuntu-latest, macOS-latest, windows-latest]
os: [ubuntu-latest, macos-latest, windows-latest]
mdanalysis-version: ["latest", "develop"]
molecular-nodes-version: ["main", "v4.2.9"]
python-version: ["3.11"]
exclude:
# Temporarily skip Windows with "latest" MDAnalysis version
- os: windows-latest
mdanalysis-version: "latest"

steps:
- uses: actions/checkout@v4
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2 changes: 2 additions & 0 deletions README.md
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Expand Up @@ -21,6 +21,8 @@ ggmolvis
[url_license]: https://www.gnu.org/licenses/gpl-3.0
[url_mda]: https://www.mdanalysis.org

<a href="https://discord.com/channels/807348386012987462/1256156074008903741"><img src="https://img.shields.io/badge/Discord-%235865F2.svg?style=for-the-badge&logo=discord&logoColor=white" alt="Join the scientific visualisation in MDAnalysis discord." style="height:35px"/></a>

**GGMolVis** is a Python package that provides a high-level interface to [MolecularNodes](https://github.com/BradyAJohnston/MolecularNodes) in
[Blender](https://www.blender.org/) for molecular visualization.

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12 changes: 7 additions & 5 deletions docs/source/getting_started.rst
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Expand Up @@ -14,7 +14,7 @@ New to Blender?

`Blender <https://www.blender.org/>`_ is an industry-grade 3D modeling and animation software.
Check out the `Molecular Nodes tutorials <https://bradyajohnston.github.io/MolecularNodes/tutorials/>`_ to get started with
using Molecular Nodes Blender. You can also find a wealth of tutorials on YouTube and other online resources.
using Molecular Nodes in Blender. You can also find a wealth of tutorials on YouTube and other online resources.

Alternatively, you can also use GGMolVis as a Python module to create visualizations without the need for Blender's GUI.

Expand All @@ -23,7 +23,7 @@ Using GGMolVis with Blender
===========================

If you plan to leverage Blender’s 3D visualization capabilities,
follow the **Blender Installation Guide**:
follow the Blender installation guide below.

- **Features**:

Expand Down Expand Up @@ -80,6 +80,10 @@ Usage Examples

Once you have GGMolVis installed, you can start using it to show off your favorite molecules and trajectories!

.. image:: ../../rendering/example_ggmolvis.png
:width: 800px
:align: center

See the example notebooks in the `examples` directory of the GGMolVis repository for inspiration.

.. toctree::
Expand All @@ -95,6 +99,4 @@ If you encounter issues or need help:

- Check the `GitHub Issues <https://github.com/yuxuanzhuang/ggmolvis/issues>`_ page for known problems or to report new ones.

- Refer to the `FAQ` page if available.

- Ask questions in the GGMolVis community channels or forums.
- Ask questions in the `MDAnalysis community Discord channels <https://discord.com/channels/807348386012987462/1256156074008903741>`_!
7 changes: 2 additions & 5 deletions docs/source/index.rst
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Expand Up @@ -23,7 +23,7 @@ often work in headless computational environments. Reusability and reproducibili
are also concerns in an effort to include Molecular Nodes in more computational pipelines
with FAIR principles in mind.

GGMolVis is designed to offer a streamlined, object-oriented API for
GGMolVis provides a streamlined, object-oriented API for
molecular visualization, inspired by the design philosophy of Matplotlib and ggplot2.
Such an API would enable users to achieve automated, customizable visualizations with just a
few lines of code, and allow platforms like Molecular Dynamics Data Bank (MDDB) and Protein Data
Expand All @@ -37,11 +37,8 @@ up-to-date rendering technologies that Blender provides.
getting_started
api



Indices and tables
==================

* :ref:`genindex`
* :ref:`modindex`
* :ref:`search`
* :ref:`modindex`
41 changes: 26 additions & 15 deletions docs/source/installation_blender.rst
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Expand Up @@ -7,28 +7,29 @@ This guide provides instructions for installing GGMolVis and its dependencies, e
Installation Steps
==================

1. Install Blender
---------------
1. **Install Blender**

Download and install Blender 4.3 or later from the official
`Blender website <https://www.blender.org>`_.

2. Install MolecularNodes
-----------------------
2. **Install MolecularNodes**

Within Blender, open **Edit > Preferences**:

* Navigate to **Get Extensions**.
* Search for **Molecular Nodes** and install it directly from the extensions list.

3. Install BNotebooks to Enable the Blender Jupyter Kernel
-------------------------------------------------------
.. image:: _static/images/get_extensions.png
:width: 800
:alt: Get Molecular Nodes extension

3. **Install BNotebooks to Enable the Blender Jupyter Kernel**

Download BNotebooks from the
`BNotebooks releases page <https://github.com/BradyAJohnston/NotebookConnector/releases/tag/v0.0.5>`_.

* Click the **BNotebooks_0.0.5.zip** link to download.

In Blender, go to **Edit > Preferences > Add-ons**:

* Click the **v** button and select **Install from Disk...**
Expand All @@ -38,8 +39,15 @@ Installation Steps
* **Restart Blender** to complete the installation.
* After restarting Blender, return to **Edit > Preferences > Add-ons** and click **Append Kernel** to add the Jupyter kernel to Blender.

4. Install GGMolVis
----------------
.. image:: _static/images/bnotebook.png
:width: 800
:alt: Get BNotebooks extension

.. image:: _static/images/jup_kernel.png
:width: 800
:alt: Get Jupyter kernel

4. **Install GGMolVis**

Clone the GGMolVis repository:

Expand All @@ -48,7 +56,10 @@ Installation Steps
git clone [email protected]:yuxuanzhuang/ggmolvis.git
cd ggmolvis
Install GGMolVis using Blender's bundled Python. Use the appropriate command for your operating system:
Install GGMolVis using Blender's bundled Python. Use the appropriate command for your operating system.

.. note::
You may need to adjust the path to the Python executable depending on where Blender is installed on your system.

**macOS:**

Expand All @@ -68,10 +79,7 @@ Installation Steps
/usr/share/blender/4.3/python/bin/python3.11 -m pip install -e .
*Note:* You may need to adjust the path to the Python executable depending on where Blender is installed on your system.

5. (Optional) Install a Different Version of MolecularNodes
---------------------------------------------------------
5. **(Optional) Install a Different Version of MolecularNodes**

If you need a development or alternative version of MolecularNodes:

Expand All @@ -92,7 +100,10 @@ Verification
jupyter lab
2. In JupyterLab, select the `blender_4.3.0` kernel. You should see a Blender application window open and connect to the Jupyter kernel.
2. In JupyterLab, select the `blender_4.3.0` kernel. **You should see a Blender application window open** and connect to the Jupyter kernel.

.. image:: https://i.imgur.com/w77dUt0.png
:width: 800

3. In a Jupyter notebook cell, run the following commands to verify that GGMolVis is installed correctly:

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6 changes: 2 additions & 4 deletions docs/source/installation_module.rst
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Expand Up @@ -8,8 +8,7 @@ Please note that this method of installation does not involve running Blender's
Installation Steps
==================

1. Install GGMolVis
----------------
1. **Install GGMolVis**

First, clone the GGMolVis repository from GitHub:

Expand Down Expand Up @@ -40,8 +39,7 @@ Installation Steps
.. note::
Currently, only Python 3.11 is supported.

2. (Optional) Install a Different Version of MolecularNodes
---------------------------------------------------------
2. **(Optional) Install a Different Version of MolecularNodes**

If you need a development or alternative version of MolecularNodes, you can install it as follows:

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