Metadata-Version: 2.4
Name: pytng
Version: 0.0.0
Summary: Minimal Cython wrapper of the TNG trajectory library
Author: Max Linke, Richard J Gowers, Hugo MacDermott-Opeskin
Author-email: "Max Linke, Richard J Gowers, Hugo MacDermott-Opeskin" <max_linke@gmx.de>
Maintainer-email: MDAnalysis Core Developers <mdanalysis@numfocus.org>
Project-URL: Homepage, http://mdanalysis.org/pytng
Classifier: Development Status :: 6 - Mature
Classifier: Environment :: Console
Classifier: Intended Audience :: Science/Research
Classifier: License :: OSI Approved :: BSD License
Classifier: Operating System :: POSIX
Classifier: Operating System :: MacOS :: MacOS X
Classifier: Operating System :: Microsoft :: Windows
Classifier: Programming Language :: Python
Classifier: Programming Language :: Python :: 3.9
Classifier: Programming Language :: Python :: 3.10
Classifier: Programming Language :: Python :: 3.11
Classifier: Programming Language :: Python :: 3.12
Classifier: Programming Language :: C
Classifier: Topic :: Scientific/Engineering
Classifier: Topic :: Scientific/Engineering :: Bio-Informatics
Classifier: Topic :: Scientific/Engineering :: Chemistry
Classifier: Topic :: Software Development :: Libraries :: Python Modules
Requires-Python: >=3.9
Description-Content-Type: text/x-rst
License-File: LICENSE
Requires-Dist: numpy>1.22.3
Provides-Extra: test
Requires-Dist: pytest; extra == "test"
Requires-Dist: pytest-cov; extra == "test"
Provides-Extra: docs
Requires-Dist: mdanalysis-sphinx-theme>=1.0.1; extra == "docs"
Requires-Dist: sphinx-sitemap; extra == "docs"
Dynamic: author
Dynamic: license-file
Dynamic: requires-python

===========================================
pytng - A python library to read TNG files!
===========================================

.. image:: https://github.com/MDAnalysis/pytng/workflows/build/badge.svg
  :target: https://github.com/MDAnalysis/pytng/actions
.. image:: https://github.com/MDAnalysis/pytng/workflows/docs/badge.svg
  :target: https://github.com/MDAnalysis/pytng/actions
.. image:: https://badge.fury.io/py/pytng.svg
  :target: https://badge.fury.io/py/pytng
.. image:: https://codecov.io/gh/MDAnalysis/pytng/branch/master/graph/badge.svg
  :target: https://codecov.io/gh/MDAnalysis/pytng
.. image:: https://zenodo.org/badge/92180386.svg
   :target: https://zenodo.org/badge/latestdoi/92180386


This package provides the ``TNGFileIterator`` object to allow simple Pythonic
access to data contained within TNG files.

.. code-block:: python

  import pytng
  import numpy as np

  with pytng.TNGFileIterator('traj.tng', 'r') as tng:

    positions = np.empty(shape=(tng.n_atoms,3), dtype=np.float32)

    for ts in tng:
      time = ts.get_time()
      positions = ts.get_positions(positions)

This package contains Python bindings to libtng_ for TNG file format[1_] [2_].
This is used by molecular simulation programs such as Gromacs_ for storing the
topology and results from molecular dynamics simulations.

Warning
=======

This package is under active development. The API is liable to change
between release versions.

.. _libtng: https://gitlab.com/gromacs/tng
.. _1: http://link.springer.com/article/10.1007%2Fs00894-010-0948-5
.. _2: http://onlinelibrary.wiley.com/doi/10.1002/jcc.23495/abstract
.. _Gromacs: http://manual.gromacs.org/


Installation
============

To install using pip, simply run

.. code-block:: sh

  pip install pytng

To install the latest development version from source, run

.. code-block:: sh

  git clone git@github.com:MDAnalysis/pytng.git
  cd pytng
  python setup.py install


Getting help
============

For help using this library, please drop by the `GitHub issue tracker`_.

.. _GitHub issue tracker: https://github.com/MDAnalysis/pytng/issues

