Pydipole

Pydipole is a Python package to maintain Table of atomic dipole polarizability for neutural atoms in the Periodic Table.

This version contains contributions from: Peter Schwerdtfeger (1) Jeffrey K. Nagle (2) YingXing Cheng (3),

• (1) Centre for Theoretical Chemistry and Physics, Massey University, Auckland, New Zealand.
• (2) Department of Chemistry, Bowdoin College, Brunswick, ME, USA.
• (3) Numerical Mathematics for High-Performance Computing (NMH), University of Stuttgart, Stuttgart, Germany.

The pydipole source code is hosted on GitHub and is released under the GNU General Public License v3.0. Please report any issues you encounter while using the pydipole library on GitHub Issues. For further information and inquiries, please contact us at yxcheng2buaa@gmail.com.

Tables

• The 2023 Table is available here.

License

pydipole is distributed under GPL License version 3 (GPLv3).

Dependencies

The following dependencies will be necessary for pydipole to build properly,

• pandas : https://github.com/pandas-dev/pandas

Installation

To install pydipole with version 0.0.x:

pip install pydipole

To install latest pydipole:

git clone http://github.com/AtomPolarTable/dipole-polarizability
cd dipole-polarizability
pip install .

To run test, one needs to add tests dependencies for tests:

pip install .[tests]

For developers, one could need all dependencies:

pip install -e .[dev,tests]

Citations

Please use the following citations in any publication using pydipole library:

[1] Schwerdtfeger, P.; Nagle, J. K. 2018 Table of static dipole polarizabilities of the neutral elements in the periodic table. Molecular Physics 2019, 117 (9-12), 1200–1225.