Metadata-Version: 2.5
Name: MolarVerse-PQSetup
Version: 0.2.5
Summary: Prepare and validate PQ simulation inputs.
Project-URL: Documentation, https://molarverse.github.io/PQSetup/
Project-URL: Repository, https://github.com/MolarVerse/PQSetup
Project-URL: Changelog, https://github.com/MolarVerse/PQSetup/blob/main/CHANGELOG.md
Project-URL: Issues, https://github.com/MolarVerse/PQSetup/issues
Project-URL: PQ, https://github.com/MolarVerse/PQ
Author: MolarVerse
License-Expression: MIT
License-File: LICENSE
License-File: THIRD_PARTY_NOTICES.md
Keywords: computational chemistry,molecular dynamics,simulation input
Classifier: Development Status :: 3 - Alpha
Classifier: Intended Audience :: Science/Research
Classifier: License :: OSI Approved :: MIT License
Classifier: Programming Language :: Python :: 3
Classifier: Programming Language :: Python :: 3.11
Classifier: Programming Language :: Python :: 3.12
Classifier: Topic :: Scientific/Engineering :: Chemistry
Requires-Python: >=3.11
Requires-Dist: ase>=3.23
Requires-Dist: fastapi>=0.115
Requires-Dist: numpy>=2.0
Requires-Dist: pydantic>=2.10
Requires-Dist: python-multipart>=0.0.18
Requires-Dist: rich-argparse>=1.7
Requires-Dist: rich>=13.9
Requires-Dist: scipy>=1.13
Requires-Dist: uvicorn>=0.34
Provides-Extra: docs
Requires-Dist: furo<2027,>=2024.8.6; extra == 'docs'
Requires-Dist: sphinx-copybutton<1,>=0.5; extra == 'docs'
Requires-Dist: sphinx-design<1,>=0.6; extra == 'docs'
Requires-Dist: sphinx<9,>=8; extra == 'docs'
Provides-Extra: test
Requires-Dist: httpx>=0.27; extra == 'test'
Requires-Dist: pytest>=8.0; extra == 'test'
Description-Content-Type: text/markdown

# <img src="docs/_static/pq-logo.png" alt="PQ logo" width="48"> PQSetup

Prepare and inspect portable input packages for [PQ](https://github.com/MolarVerse/PQ) in your browser.

![PQSetup structure, method and run controls](docs/assets/screenshots/workspace.png)

## Start

Python 3.11+; PQSetup targets the stable PQ v0.7.0 input format.

```bash
python3 -m venv .venv
source .venv/bin/activate
python -m pip install MolarVerse-PQSetup
pqsetup
```

| Step | Use |
| --- | --- |
| Structure and method | Import a structure; choose QM or MM and its required files |
| Run plan | Set ensemble, coupling, timestep and sampling length |
| Review and package | Inspect **Review** and **Inputs**, then **Package** |

The bundled water system is a vacuum demonstration. Check the physical model,
cell and sampling before research use; input validation does not establish convergence.

[Visual guide](https://molarverse.github.io/PQSetup/getting-started.html) ·
[Settings](https://molarverse.github.io/PQSetup/reference/settings.html) ·
[Validation](https://molarverse.github.io/PQSetup/validation.html) ·
[Run the package](https://molarverse.github.io/PQSetup/run-packages.html) ·
[Cluster / home VPN](https://molarverse.github.io/PQSetup/remote-access.html)
