Metadata-Version: 2.4
Name: mupt
Version: 0.1.3a1.dev0
Summary: Drafting repository for the core functionality of the Multiscale Polymer Toolkit (MuPT)
Author-email: Timotej Bernat <tibe3324@colorado.edu>
License: MIT
Project-URL: Homepage, https://github.com/MuPT-hub
Project-URL: Source, https://github.com/MuPT-hub/mupt/
Project-URL: Issues, https://github.com/MuPT-hub/mupt/issues
Project-URL: Examples, https://github.com/MuPT-hub/mupt-examples/
Classifier: License :: OSI Approved :: MIT License
Classifier: Programming Language :: Python :: 3
Requires-Python: >=3.12
Description-Content-Type: text/markdown
License-File: LICENSE
Requires-Dist: rich
Requires-Dist: numpy>=2.0
Requires-Dist: scipy>=1.16.0
Requires-Dist: sympy
Requires-Dist: anytree
Requires-Dist: networkx
Requires-Dist: rdkit
Requires-Dist: periodictable
Provides-Extra: interactive
Requires-Dist: matplotlib; extra == "interactive"
Requires-Dist: jupyterlab; extra == "interactive"
Requires-Dist: ipympl; extra == "interactive"
Provides-Extra: test
Requires-Dist: pytest>=6.1.2; extra == "test"
Requires-Dist: pytest-cov; extra == "test"
Requires-Dist: codecov; extra == "test"
Requires-Dist: nbval; extra == "test"
Dynamic: license-file

Multiscale Polymer Toolkit
==============================
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Library of core components and functionality for the Multiscale Polymer Toolkit (MuPT)

### Installation
#### Prerequisites
Installation of the Multiscale Polymer Toolkit (MuPT) makes use of package/environment management systems such as [Mamba](https://mamba.readthedocs.io/en/latest/installation/mamba-installation.html) (recommended) or [Conda](https://docs.conda.io/projects/conda/en/latest/user-guide/install/index.html); be sure you have one of these installed on your machine.

#### Base install
To create a virtual environment with a local install of the MuPT, first clone the toolkit in a directory of your choice from the command line via:
```sh
git clone https://github.com/MuPT-hub/mupt
cd mupt
```

Then set up a fully-featured environment by running:
```sh
mamba env create -f devtools/conda-envs/release-env.yml
pip install .
mamba activate mupt-env
```
Or a much lighter (but non-MD capable) env for toolkit-only testing by running:
```sh
mamba env create -f devtools/conda-envs/light-env.yml
pip install .
mamba activate mupt-lite
```

#### Developer install
Those developing for the toolkit or otherwise interested in playing around with the source code may like to have a "live" editable installation on their machine, which mirrors changes made in the source to the installed version of the toolkit.

To create an environment with such an install, [create a fork](https://docs.github.com/en/pull-requests/collaborating-with-pull-requests/working-with-forks/fork-a-repo) of this repo, then run the following commands in the directory of your choice:
```sh
git clone <link-to-your-fork>
cd mupt
mamba env create -f devtools/conda-envs/dev-env.yml -n mupt-dev
pip install -e . --config-settings editable_mode=strict
mamba activate mupt-dev
```

### Examples
See the accompanying [examples repository](https://github.com/MuPT-hub/mupt-examples) for tutorials on usage of the toolkit

### Copyright

Copyright (c) 2024-2026, Timotej Bernat, Stephanie McCallum, Joseph R. Laforet Jr.


#### Acknowledgements
 
Project based on the 
[Computational Molecular Science Python Cookiecutter](https://github.com/molssi/cookiecutter-cms) version 1.10.
