Metadata-Version: 2.1
Name: qc-AtomDB
Version: 0.0.2.post2
Summary: AtomDB is a database of atomic and ionic properties.
Author-email: QC-Devs Community <qcdevs@gmail.com>
License: GPL-3.0-or-later
Project-URL: Documentation, https://atomdb.qcdevs.org
Project-URL: Issues, https://github.com/theochem/atomdb/issues
Project-URL: Source, https://github.com/theochem/atomdb/
Project-URL: Changelog, https://github.com/theochem/atomdb/blob/main/CHANGELOG.md
Classifier: Development Status :: 5 - Production/Stable
Classifier: Environment :: Console
Classifier: License :: OSI Approved :: GNU General Public License v3 or later (GPLv3+)
Classifier: Operating System :: POSIX :: Linux
Classifier: Topic :: Scientific/Engineering :: Physics
Classifier: Topic :: Scientific/Engineering :: Chemistry
Classifier: Intended Audience :: Science/Research
Classifier: Intended Audience :: Education
Classifier: Natural Language :: English
Classifier: Programming Language :: Python :: 3.9
Classifier: Programming Language :: Python :: 3.10
Classifier: Programming Language :: Python :: 3.11
Requires-Python: >=3.9
Description-Content-Type: text/markdown
License-File: LICENSE
Requires-Dist: numpy>=1.16
Requires-Dist: scipy>=1.4
Requires-Dist: msgpack>=1.0.0
Requires-Dist: msgpack-numpy>=0.4.8
Requires-Dist: h5py>=3.6.0
Requires-Dist: importlib_resources>=3.0.0
Requires-Dist: pooch>=1.8.1
Provides-Extra: dev
Requires-Dist: pytest>=8.3.3; extra == "dev"
Requires-Dist: pyscf; extra == "dev"
Requires-Dist: qc-gbasis; extra == "dev"
Requires-Dist: qc-iodata; extra == "dev"
Provides-Extra: test-extra
Requires-Dist: pytest-md; extra == "test-extra"
Requires-Dist: pytest-emoji; extra == "test-extra"
Requires-Dist: pytest-cov; extra == "test-extra"
Provides-Extra: doc
Requires-Dist: ipython; extra == "doc"
Requires-Dist: numpydoc; extra == "doc"
Requires-Dist: sphinx_copybutton; extra == "doc"
Requires-Dist: sphinx-autoapi; extra == "doc"
Requires-Dist: nbsphinx; extra == "doc"
Requires-Dist: nbconvert; extra == "doc"
Requires-Dist: sphinx_rtd_theme; extra == "doc"
Requires-Dist: sphinxcontrib-bibtex; extra == "doc"
Requires-Dist: sphinx_autodoc_typehints; extra == "doc"
Requires-Dist: docutils==0.16; extra == "doc"
Requires-Dist: nbsphinx-link; extra == "doc"

<!--
This file is part of AtomDB.

AtomDB is free software: you can redistribute it and/or modify it under
the terms of the GNU General Public License as published by the Free
Software Foundation, either version 3 of the License, or (at your
option) any later version.

AtomDB is distributed in the hope that it will be useful, but WITHOUT
ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or
FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License
for more details.

You should have received a copy of the GNU General Public License
along with AtomDB. If not, see <http://www.gnu.org/licenses/>.
-->

<div style="text-align:left">
  <!-- <h1 style="margin-right: 20px;">The Selector Library</h1> -->
  <img src="https://github.com/theochem/AtomDB/blob/master/website/logo_small.png?raw=true" alt="Logo" style="width: 25%">
</div>

[![This project supports Python 3.9+](https://img.shields.io/badge/Python-3.9+-blue.svg)](https://python.org/downloads)
[![pytest](https://github.com/theochem/AtomDB/actions/workflows/pytest.yaml/badge.svg?branch=master)](https://github.com/theochem/AtomDB/actions/workflows/pytest.yaml)
[![PyPI](https://img.shields.io/pypi/v/qc-AtomDB.svg)](https://pypi.python.org/pypi/qc-AtomDB/)
![License](https://img.shields.io/github/license/theochem/AtomDB)
[![pages-build-deployment](https://github.com/theochem/AtomDB/actions/workflows/pages/pages-build-deployment/badge.svg)](https://github.com/theochem/AtomDB/actions/workflows/pages/pages-build-deployment)

# AtomDB

## About

AtomDB is a versatile, free, and open-source Python library for accessing and managing atomic and
promolecular properties. It serves as an extended database or periodic table of neutral and charged
atomic properties, offering accurate experimental and computational data for various atomic
charge/multiplicity states. AtomDB is a [QC-Devs](https://qcdevs.org/) project.

## Documentation

AtomDB's documentation, including installation and usage instructions, as well as API documentation, is available at [atomdb.qcdevs.org](https://atomdb.qcdevs.org/).

### Functionality

- **Atomic scalar properties**

  AtomDB provides a wide range of atomic properties for neutral and charged atoms, including: **Atomic number**, **Atomic symbol**, **Atomic mass**, **Atomic radius**, **van der Waals radius**, **Covalent radius**, **Ionization potential**, **Electron affinity**, **Electronegativity**, **Atomic polarizability**.

- **Point dependent properties**

  AtomDB provides functions to calculate point-dependent properties, such as:
  **Electron density** $\rho(r)$,
  **Electron density gradient** $\nabla \rho(r)$,
  **Electron density Laplacian** $\nabla^2 \rho(r)$,
  **Electron density Hessian** $\nabla^2 \rho(r)$ (for these properties, only the radial part is provided),
  and **Kinetic energy density** $ked(r)$.

  The computation of contributions per orbital, set of orbitals, or spin to these properties is also supported.

- **Promolecular properties**

  AtomDB provides the capabilities to create promolecular models, and then estimate molecular properties from the atomic properties.

- **Dumping and loading**

  AtomDB provides the capability to dump and load atomic properties to and from JSON files.

For a complete list of available properties, see [this
table](https://atomdb.qcdevs.org/api/index.html#properties).

## Installation

We recommend using Python 3.9 or later. The `qc-grid` is need to run `AtomDB`. You can install it
from source for now:

```bash
git clone git@github.com:theochem/grid.git
cd qc-grid
pip install .
```

Then,
`qc-AtomDB` can be installed using `pip`:

```bash
pip install qc-AtomDB

```


## Contributing

We welcome any contributions to the AtomDB library in accordance with our [Code of Conduct](https://qcdevs.org/guidelines/qcdevs_code_of_conduct/). Please see our [Contributing Guidelines](https://qcdevs.org/guidelines/).
Please report any issues you encounter while using AtomDB on GitHub Issues.

For further information and inquiries, please contact us at [qcdevs@gmail.com](mailto:qcdevs@gmail.com).

## Citing AtomDB

Please use the following citation in any publication using AtomDB:

```bibtex
@article{atomdb,
        author  = {S{\'a}nchez D{\'\i}az, Gabriela and Richer, Michelle and
                   Mart{\'\i}nez Gonz{\'a}lez, Marco and {v}an Zyl, Maximilian and
                   Pujal, Leila and Tehrani, Alireza and Bianchi, Julianna and
                   Ayers, Paul W. and Heidar-Zadeh, Farnaz},
        title   = {{AtomDB: A Python Library for Atomic and Promolecular Properties}},
        journal = {-},
        year    = {2024},
        url     = {https://atomdb.qcdevs.org/},
    }
```
