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Refines documentation and updates tutorial references
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docs/index.md

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@@ -13,9 +13,8 @@ Here is a brief overview of the main documentation sections:
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- [:material-book-open-variant: User Guide](usage/index.md) - Covers core
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concepts, key terminology, workflow steps, and essential parameters for
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effective use of EasyDiffraction.
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- [:material-school: Hands-on Tutorials](tutorials/index.md) - Offers
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practical, step-by-step examples demonstrating common workflows and data
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analysis tasks.
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- [:material-school: Tutorials](tutorials/index.md) - Offers practical,
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step-by-step examples demonstrating common workflows and data analysis tasks.
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- [:material-code-braces-box: API Reference](api/index.md) - An auto-generated
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reference detailing the available functions and modules in EasyDiffraction.
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- [:material-account-plus: Contributing](contributing/index.md) - Outlines

docs/installation/index.md

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## Requirements
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EasyDiffraction is a multi-platform Python library compatible with **Python
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3.9 through 3.12**. Ensure Python is installed
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3.10 through 3.12**. Ensure that Python is installed
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on your system before proceeding with the installation.
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## Environment setup <small>optional</small> { #environment-setup data-toc-label="Environment setup" }
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```
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=== ":fontawesome-brands-windows: Windows"
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```console
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. venv/Scripts/activate # Windows with Unix like shells
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. venv/Scripts/activate # Windows with Unix-like shells
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.\venv\Scripts\activate.bat # Windows with CMD
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.\venv\Scripts\activate.ps1 # Windows with Power shell
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.\venv\Scripts\activate.ps1 # Windows with PowerShell
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```
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<!-- prettier-ignore-end -->
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- The terminal should now show `(venv)`, indicating that the virtual
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pip install easydiffraction
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```
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To install a specific version of EasyDiffraction, e.g. 1.0.3:
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To install a specific version of EasyDiffraction, e.g., 1.0.3:
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```console
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pip install 'easydiffraction==1.0.3'
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To install EasyDiffraction from, e.g., the `develop` branch of GitHub:
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```console
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pip install git+https://github.com/easyscience/EasyDiffractionLib@develop
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pip install git+https://github.com/easyscience/diffraction-lib@develop
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```
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To include extra dependencies (e.g., charts):
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```console
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pip install 'easydiffraction[charts] @ git+https://github.com/easyscience/EasyDiffractionLib@develop'
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pip install 'easydiffraction[charts] @ git+https://github.com/easyscience/diffraction-lib@develop'
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```
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## Running tutorials
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EasyDiffraction provides a collection of **Jupyter Notebook examples** that
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demonstrate various functionalities. These tutorials are available in the
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[:material-school: Hands-on tutorials](../tutorials/index.md) section of the
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documentation.
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demonstrate various functionalities. These tutorials serve as
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**step-by-step guides**, helping users understand the workflow of diffraction
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data analysis in EasyDiffraction. They are available in the
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[:material-school: Tutorials](../tutorials/index.md) section of the
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documentation as **static HTML pages** for easy reference. However, you can
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also run them interactively in two ways:
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You can also run these tutorials:
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- **Run Locally** – Download the Jupyter Notebook file using the
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:material-download: **Download** button and execute it on your computer.
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- **Run Online** – Open it with the :google-colab: **Open in Google Colab**
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button and execute the tutorial directly in **Google Colab**, without
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requiring any local setup.
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- **Locally on your machine**
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- **Online via Google Colab** (no local installation required)
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!!! note
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These Jupyter Notebook examples can be downloaded either one by one from the
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[:material-school: Hands-on tutorials](../tutorials/index.md) section or all
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together as a zip archive from the
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[EasyDiffraction releases](https://github.com/easyscience/EasyDiffractionLib/releases/latest).
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These Jupyter notebooks can also be downloaded all at once as a zip archive
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from the
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[EasyDiffraction releases](https://github.com/easyscience/diffraction-lib/releases/latest).
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### Run tutorials locally
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To run tutorials locally, install Jupyter Notebook or JupyterLab.
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Here are the steps to take in the case of Jupyter Notebook:
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Here are the steps to follow in the case of Jupyter Notebook:
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- Install Jupyter Notebook:
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```console
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- Download the latest EasyDiffraction tutorial examples from GitHub, e.g.,
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using curl:
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```console
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curl --location --remote-name https://github.com/easyscience/EasyDiffractionLib/releases/latest/download/examples.zip
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curl --location --remote-name https://github.com/easyscience/{{project__repos__lib}}/releases/latest/download/examples.zip
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```
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- Unzip the archive:
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```console
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unzip examples.zip
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```
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- Run Jupyter Notebook server in the `examples/` directory:
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- Run the Jupyter Notebook server in the `examples/` directory:
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```console
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jupyter notebook examples/
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```
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- Ensure you have a **Google account**.
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- Navigate to the
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**[:material-school: Hands-on tutorials](../tutorials/index.md)** section of
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**[:material-school: Tutorials](../tutorials/index.md)** section of
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the documentation.
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- Click the :google-colab: **Open in Google Colab** button available for each
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tutorial.

docs/mkdocs.yml

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- Analysis: usage/workflow-steps/analysis.md
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- Summary: usage/workflow-steps/summary.md
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- Tutorials:
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- Tutorials: tutorials/index.md
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- Basic Usage:
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- SingleFit pd-neut-cwl: tutorials/basic_single-fit_pd-neut-cwl_LBCO-HRPT.ipynb
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- Advanced Usage:
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- SingleFit pd-neut-tof 1: tutorials/advanced_single-fit_pd-neut-tof_Si-SEPD.ipynb
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- SingleFit pd-neut-tof 2: tutorials/advanced_single-fit_pd-neut-tof_NCAF-WISH.ipynb
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- SingleFit pd-neut-cwl: tutorials/advanced_single-fit_pd-neut-cwl_HS-HRPT.ipynb
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- JointFit pd-neut-xray-cwl: tutorials/advanced_joint-fit_pd-neut-xray-cwl_PbSO4.ipynb
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- Getting Started: tutorials/index.md
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- Basic vs. Advanced:
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- LBCO pd-neut-cwl: tutorials/basic_single-fit_pd-neut-cwl_LBCO-HRPT.ipynb
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- PbSO4 pd-neut-xray-cwl: tutorials/advanced_joint-fit_pd-neut-xray-cwl_PbSO4.ipynb
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- Structure Refinement:
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- HS pd-neut-cwl: tutorials/cryst-struct_pd-neut-cwl_HS-HRPT.ipynb
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- Si pd-neut-tof: tutorials/cryst-struct_pd-neut-tof_Si-SEPD.ipynb
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- NCAF pd-neut-tof: tutorials/cryst-struct_pd-neut-tof_NCAF-WISH.ipynb
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- Pair Distribution Function:
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- SingleFit pd-neut-tof: tutorials/pdf_pd-neut-tof_Si-NOMAD.ipynb
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- SingleFit pd-neut-cwl: tutorials/pdf_pd-neut-cwl_Ni.ipynb
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- SingleFit pd-xray: tutorials/pdf_pd-xray_NaCl.ipynb
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- Ni pd-neut-cwl: tutorials/pdf_pd-neut-cwl_Ni.ipynb
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- Si pd-neut-tof: tutorials/pdf_pd-neut-tof_Si-NOMAD.ipynb
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- NaCl pd-xray: tutorials/pdf_pd-xray_NaCl.ipynb
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- API Reference:
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- API Reference: api/index.md
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- api/core.md

docs/tutorials/index.md

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# :material-school: Tutorials
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This section provides a collection of **Jupyter Notebook examples** that
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demonstrate how to use EasyDiffraction for various tasks. These tutorials
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serve as **step-by-step guides**, helping users understand the workflow of
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diffraction data analysis in EasyDiffraction.
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## Running tutorials
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In this documentation, the examples are presented as **static HTML pages** for
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easy reference. However, you can also run them interactively in two ways:
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- **Run Locally** – Download the Jupyter Notebook file and execute it on your
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computer.
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- **Run Online** – Open and execute the tutorial directly in **Google Colab**,
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without requiring any local setup.
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## Interactive features
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At the **top right corner** of each tutorial page, you will find:
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- A **download button** :material-download: to save the example as a
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Jupyter Notebook (`.ipynb`) file.
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- A **Google Colab button** :google-colab: to open and run the tutorial
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in Google Colab, allowing you to experiment with EasyDiffraction
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directly in your browser.
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By using these interactive options, you can test, modify, and explore
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EasyDiffraction's capabilities in a hands-on manner.
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This section offers a collection of **Jupyter Notebook examples** illustrating
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the usage of EasyDiffraction for various tasks. These tutorials act as
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**step-by-step guides**, helping users grasp the workflow of diffraction data
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analysis within EasyDiffraction.
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An instruction on how to run the tutorials is provided in the
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[:material-cog-box: Installation & Setup](../installation/index.md#running-tutorials)
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section of the documentation.
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The tutorials are categorized as follows.
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## Basic vs. Advanced
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- [LBCO `pd-neut-cwl`](basic_single-fit_pd-neut-cwl_LBCO-HRPT.ipynb) -
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Demonstrates usage of the EasyDiffraction API in a simplified,
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user-friendly manner that closely follows the GUI workflow for a Rietveld
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refinement of La0.5Ba0.5CoO3 crystal structure using constant wavelength
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neutron powder diffraction data from HRPT at PSI.
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- [PbSO4 `pd-neut-xray-cwl`](advanced_joint-fit_pd-neut-xray-cwl_PbSO4.ipynb) -
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Demonstrates a more flexible and advanced approach to use the
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EasyDiffraction library, intended for users more comfortable with Python
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programming. This tutorial covers a Rietveld refinement of PbSO4 crystal
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structure based on the joint fit of both X-ray and neutron diffraction data.
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## Standard Diffraction
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- [HS `pd-neut-cwl`](cryst-struct_pd-neut-cwl_HS-HRPT.ipynb) -
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Demonstrates a Rietveld refinement of HS crystal structure using constant
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wavelength neutron powder diffraction data from HRPT at PSI.
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- [Si `pd-neut-tof`](cryst-struct_pd-neut-tof_Si-SEPD.ipynb) -
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Demonstrates a Rietveld refinement of Si crystal structure using
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time-of-flight neutron powder diffraction data from SEPD at Argonne.
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- [NCAF `pd-neut-tof`](cryst-struct_pd-neut-tof_NCAF-WISH.ipynb) -
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Demonstrates a Rietveld refinement of Na2Ca3Al2F14 crystal structure using
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time-of-flight neutron powder diffraction data from WISH at ISIS.
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## Pair Distribution Function (PDF)
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- [Ni `pd-neut-cwl`](pdf_pd-neut-cwl_Ni.ipynb) -
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Demonstrates a PDF analysis of Ni based on data collected from a constant
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wavelength neutron powder diffraction experiment.
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- [Si `pd-neut-tof`](pdf_pd-neut-tof_Si-NOMAD.ipynb) -
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Demonstrates a PDF analysis of Si based on data collected from a
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time-of-flight neutron powder diffraction experiment at NOMAD at SNS.
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- [NaCl `pd-xray`](pdf_pd-xray_NaCl.ipynb) -
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Demonstrates a PDF analysis of NaCl based on data collected from an X-ray
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powder diffraction experiment.

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