diff --git a/README.rst b/README.rst index 9763534..a2f610e 100644 --- a/README.rst +++ b/README.rst @@ -5,8 +5,8 @@ Torch Autodiff Multicharge :target: https://img.shields.io/badge/python-3.8%20|%203.9%20|%203.10%20|%203.11-blue.svg :alt: Python Versions -.. image:: https://img.shields.io/github/v/release/tad-mctc/tad-mctc - :target: https://github.com/tad-mctc/tad-mctc/releases/latest +.. image:: https://img.shields.io/github/v/release/tad-mctc/tad-multicharge + :target: https://github.com/tad-mctc/tad-multicharge/releases/latest :alt: Release .. image:: https://img.shields.io/pypi/v/tad-mctc @@ -17,20 +17,20 @@ Torch Autodiff Multicharge :target: https://www.gnu.org/licenses/lgpl-3.0 :alt: LGPL-3.0 -.. image:: https://github.com/tad-mctc/tad-mctc/actions/workflows/python.yaml/badge.svg - :target: https://github.com/tad-mctc/tad-mctc/actions/workflows/python.yaml +.. image:: https://github.com/tad-mctc/tad-multicharge/actions/workflows/python.yaml/badge.svg + :target: https://github.com/tad-mctc/tad-multicharge/actions/workflows/python.yaml :alt: CI .. image:: https://readthedocs.org/projects/tad-mctc/badge/?version=latest :target: https://tad-mctc.readthedocs.io :alt: Documentation Status -.. image:: https://codecov.io/gh/tad-mctc/tad-mctc/branch/main/graph/badge.svg?token=OGJJnZ6t4G - :target: https://codecov.io/gh/tad-mctc/tad-mctc +.. image:: https://codecov.io/gh/tad-mctc/tad-multicharge/branch/main/graph/badge.svg?token=OGJJnZ6t4G + :target: https://codecov.io/gh/tad-mctc/tad-multicharge :alt: Coverage -.. image:: https://results.pre-commit.ci/badge/github/tad-mctc/tad-mctc/main.svg - :target: https://results.pre-commit.ci/latest/github/tad-mctc/tad-mctc/main +.. image:: https://results.pre-commit.ci/badge/github/tad-mctc/tad-multicharge/main.svg + :target: https://results.pre-commit.ci/latest/github/tad-mctc/tad-multicharge/main :alt: pre-commit.ci status PyTorch implementation of the electronegativity equilibration (EEQ) model for atomic partial charges. diff --git a/docs/index.rst b/docs/index.rst index 7d138cb..6a37867 100644 --- a/docs/index.rst +++ b/docs/index.rst @@ -5,8 +5,8 @@ Torch Autodiff Multicharge :target: https://img.shields.io/badge/python-3.8%20|%203.9%20|%203.10%20|%203.11-blue.svg :alt: Python Versions -.. image:: https://img.shields.io/github/v/release/tad-mctc/tad-mctc - :target: https://github.com/tad-mctc/tad-mctc/releases/latest +.. image:: https://img.shields.io/github/v/release/tad-mctc/tad-multicharge + :target: https://github.com/tad-mctc/tad-multicharge/releases/latest :alt: Release .. image:: https://img.shields.io/pypi/v/tad-mctc @@ -17,22 +17,23 @@ Torch Autodiff Multicharge :target: https://www.gnu.org/licenses/lgpl-3.0 :alt: LGPL-3.0 -.. image:: https://github.com/tad-mctc/tad-mctc/actions/workflows/python.yaml/badge.svg - :target: https://github.com/tad-mctc/tad-mctc/actions/workflows/python.yaml +.. image:: https://github.com/tad-mctc/tad-multicharge/actions/workflows/python.yaml/badge.svg + :target: https://github.com/tad-mctc/tad-multicharge/actions/workflows/python.yaml :alt: CI .. image:: https://readthedocs.org/projects/tad-mctc/badge/?version=latest :target: https://tad-mctc.readthedocs.io :alt: Documentation Status -.. image:: https://codecov.io/gh/tad-mctc/tad-mctc/branch/main/graph/badge.svg?token=OGJJnZ6t4G - :target: https://codecov.io/gh/tad-mctc/tad-mctc +.. image:: https://codecov.io/gh/tad-mctc/tad-multicharge/branch/main/graph/badge.svg?token=OGJJnZ6t4G + :target: https://codecov.io/gh/tad-mctc/tad-multicharge :alt: Coverage -.. image:: https://results.pre-commit.ci/badge/github/tad-mctc/tad-mctc/main.svg - :target: https://results.pre-commit.ci/latest/github/tad-mctc/tad-mctc/main +.. image:: https://results.pre-commit.ci/badge/github/tad-mctc/tad-multicharge/main.svg + :target: https://results.pre-commit.ci/latest/github/tad-mctc/tad-multicharge/main :alt: pre-commit.ci status + PyTorch implementation of the electronegativity equilibration (EEQ) model for atomic partial charges. This module allows to process a single structure or a batch of structures for the calculation of atom-resolved dispersion energies. diff --git a/src/tad_multicharge/__init__.py b/src/tad_multicharge/__init__.py index 6050c84..8e5a8dc 100644 --- a/src/tad_multicharge/__init__.py +++ b/src/tad_multicharge/__init__.py @@ -72,6 +72,7 @@ >>> >>> # calculate dispersion energy in Hartree >>> energy = torch.sum(d4.dftd4(numbers, positions, charge, param), -1) +>>> >>> torch.set_printoptions(precision=10) >>> print(energy) tensor([-0.0088341432, -0.0027013607]) @@ -83,3 +84,4 @@ from . import eeq, model from .__version__ import __version__ from .eeq import get_charges as get_eeq_charges +from .eeq import get_eeq