https://github.com/grimme-lab/xtb_docs

https://github.com/grimme-lab/xtb_docs

computational-chemistry quantum-chemistry tight-binding

Last synced: 2 months ago
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• Host: GitHub
• URL: https://github.com/grimme-lab/xtb_docs
• Owner: grimme-lab
• License: cc-by-sa-4.0
• Created: 2019-04-11T09:16:20.000Z (over 6 years ago)
• Default Branch: main
• Last Pushed: 2024-03-28T15:29:32.000Z (over 1 year ago)
• Last Synced: 2024-05-01T17:01:12.684Z (over 1 year ago)
• Topics: computational-chemistry, quantum-chemistry, tight-binding
• Language: Python
• Homepage: https://xtb-docs.readthedocs.io/en/latest/
• Size: 55.4 MB
• Stars: 34
• Watchers: 9
• Forks: 35
• Open Issues: 14
• Metadata Files:
  • Readme: README.rst
  • License: LICENSE

Awesome Lists containing this project

README

          
Documentation for xtb and related software

==========================================

.. image:: https://readthedocs.org/projects/xtb-docs/badge/?version=latest

   :alt: Documentation Status

   :target: https://xtb-docs.readthedocs.io

.. image:: https://img.shields.io/github/v/release/grimme-lab/xtb?label=xtb

   :alt: xtb release

   :target: https://github.com/grimme-lab/xtb/releases/latest

.. image:: https://img.shields.io/github/v/release/crest-lab/crest?label=crest

   :alt: crest release

   :target: https://github.com/crest-lab/crest/releases/latest

.. image:: https://img.shields.io/github/v/release/grimme-lab/enso?label=enso

   :alt: enso release

   :target: https://github.com/grimme-lab/enso/releases/latest

.. image:: https://img.shields.io/github/v/release/grimme-lab/CENSO?label=CENSO

   :alt: CENSO release

   :target: https://github.com/grimme-lab/CENSO/releases/latest

.. image:: https://img.shields.io/github/v/release/grimme-lab/QCxMS?label=QCxMS

   :alt: QCxMS release

   :target: https://github.com/qcxms/QCxMS/releases/latest

.. image:: https://img.shields.io/github/v/release/grimme-lab/QCxMS2?label=QCxMS2

   :alt: QCxMS2 release

   :target: https://github.com/grimme-lab/QCxMS2/releases/latest   

This is the official documentation for the extended tight binding (xtb) program

package and related or dependent methods, like the conformer-rotamer ensemble

search tool (crest) and the energetic sorting of conformer rotamer ensembles (enso)

program.

Get the latest version of of the programs by clicking on the respective badge.

This documentation is currently hosted at

`readthedocs.org `_.

Building this documentation

---------------------------

This documentation is built with sphinx.

You can easily setup sphinx with the provided conda environment file

.. code::

   conda env create -n sphinx -f env.yml

   conda activate sphinx

Build the documentation by invoking

.. code::

   make html

Contributors

------------

* Fabian Bohle

* Markus Bursch

* Eike Caldeweyher

* Sebastian Dohm

* Sebastian Ehlert

* Johannes Gorges

* Abylay Katbashev

* Jeroen Koopman

* Julia Kohn

* Hagen Neugebauer

* Christoph Plett

* Philipp Pracht

* Karola Schmitz

* Sarah Schmitz

* Jakob Seibert

* Sebastian Spicher

* Leopold Seidler

* Marcel Müller