Metadata-Version: 2.4
Name: rxnDB
Version: 0.1.0a20
Summary: A Python Shiny app for reaction database management
Author-email: Buchanan Kerswell <buck.kerswell@gmail.com>
License: MIT
Project-URL: Repository, https://github.com/buchanankerswell/kerswell_et_al_rxnDB
Classifier: Natural Language :: English
Classifier: Development Status :: 2 - Pre-Alpha
Classifier: Intended Audience :: Science/Research
Classifier: Programming Language :: Python :: 3
Classifier: License :: OSI Approved :: MIT License
Classifier: Operating System :: OS Independent
Classifier: Topic :: Scientific/Engineering :: Visualization
Requires-Python: >=3.10
Description-Content-Type: text/markdown
License-File: LICENSE
Requires-Dist: shiny
Requires-Dist: shinywidgets
Requires-Dist: anywidget
Requires-Dist: pandas
Requires-Dist: plotly
Requires-Dist: ruamel.yaml
Requires-Dist: fastparquet
Provides-Extra: dev
Requires-Dist: pytest; extra == "dev"
Requires-Dist: pip; extra == "dev"
Requires-Dist: pytest-cov; extra == "dev"
Requires-Dist: pandas-stubs; extra == "dev"
Requires-Dist: shinylive; extra == "dev"
Dynamic: license-file

# rxnDB: a mineral reaction database

📚 See the [documentation](https://kerswell-et-al-rxndb.readthedocs.io/en/latest/) for details.

## Prerequisite software

This project is written in [python](https://www.python.org). For most users, I recommend installing the [miniforge](https://github.com/conda-forge/miniforge) python distribution. This distributions includes a minimal installation of python and the package manager [conda](https://docs.conda.io/en/latest/), which is required to build the necessary python environment for this software.

For macOS users, miniforge can be installed with [homebrew](https://brew.sh):

```bash
brew install miniforge
```

For Window's users, miniforge can be installed from a binary .exe. Follow the instructions for miniconda, anaconda, or miniforge (recommended) [here](https://docs.conda.io/projects/conda/en/stable/user-guide/install/windows.html).

## Installation Guide

To install with Conda (recommended):

``` bash
# Create conda environment
conda create -n rxnDB python=3.13 pip

# Activate conda environment
conda activate rxnDB

# Install rxnDB
pip install rxnDB
```

If you want to install the development version for local testing in "editable" mode:

``` bash
# Clone repo
git clone https://github.com/buchanankerswell/kerswell_et_al_rxnDB.git
cd kerswell_et_al_rxnDB

# Checkout develop branch
git checkout develop

# Create conda environment and install rxnDB locally in editable mode
# including optional development and documentation dependencies
make create_conda_env
```

## Usage Guide

After installing rxnDB, you can launch the Shiny app directly from the command line:

``` bash
# Activate conda environment
conda activate rxnDB

# Launch app
rxndb
```

For more advanced usage, you can use the following options:

``` bash
# Activate conda environment
conda activate rxnDB

# rxndb --host 0.0.0.0   (Make accessible from other machines)
# rxndb --port 8080      (Run on a specific port)
# rxndb --launch-browser (Open browser automatically)
# rxndb --reload         (Auto-reload when files change)

# Default command
rxndb --host 127.0.0.1 --port 8000 --launch-browser --reload
```

## Coauthors

 - [Simon Hunt](https://research.manchester.ac.uk/en/persons/simon.hunt) (University of Manchester)
 - [John Wheeler](https://scholar.google.co.uk/citations?user=jsfp2-8AAAAJ&hl=en) (University of Liverpool)

## Acknowledgement

This work was funded by the UKRI NERC Large Grant no. NE/V018477/1 awarded to John Wheeler at the University of Liverpool.

