.. _images:
.. image:: https://raw.githubusercontent.com/glotzerlab/parsnip/refs/heads/main/doc/source/_static/parsnip_header_dark.svg
:width: 600
.. _header:
..
TODO: set up Readthedocs, PyPI, and conda-forge
|ReadTheDocs|
|PyPI|
|conda-forge|
.. |ReadTheDocs| image:: https://readthedocs.org/projects/parsnip-cif/badge/?version=latest
:target: http://parsnip-cif.readthedocs.io/en/latest/?badge=latest
.. |PyPI| image:: https://img.shields.io/pypi/v/parsnip-cif.svg
:target: https://pypi.org/project/parsnip-cif/
.. |conda-forge| image:: https://img.shields.io/conda/vn/conda-forge/parsnip-cif.svg
:target: https://anaconda.org/conda-forge/parsnip-cif
.. _introduction:
**parsnip** is a minimal Python library for parsing `CIF <https://www.iucr.org/resources/cif>`_ files. While its primary focus is on simplicity and portability, performance-oriented design choices are made where possible.
.. _parse:
Importing ``parsnip`` allows users to read `CIF 1.1 <https://www.iucr.org/resources/cif/spec/version1.1>`_ files, as well as many features from the `CIF 2.0 <https://www.iucr.org/resources/cif/cif2>`_ and `mmCIF <https://pdb101.rcsb.org/learn/guide-to-understanding-pdb-data/beginner’s-guide-to-pdb-structures-and-the-pdbx-mmcif-format>`_ formats.
Creating a `CifFile`_ object provides easy access to name-value `pairs`_, as well
as `loop\_`-delimited `loops`_. Data entries can be extracted as python primitives or
numpy arrays for further use.
.. _CifFile: https://parsnip-cif.readthedocs.io/en/latest/package-parse.html#parsnip.parsnip.CifFile
.. _pairs: https://parsnip-cif.readthedocs.io/en/latest/package-parse.html#parsnip.parsnip.CifFile.pairs
.. _loops: https://parsnip-cif.readthedocs.io/en/latest/package-parse.html#parsnip.parsnip.CifFile.loops
.. _installing:
Setup
-----
**parsnip** may be installed with **pip** or from **conda-forge**.
Installation via pip
^^^^^^^^^^^^^^^^^^^^
.. code:: bash
python -m pip install parsnip-cif
Installation via conda-forge
^^^^^^^^^^^^^^^^^^^^^^^^^^^^
.. code:: bash
conda install -c conda-forge parsnip-cif
Installation from source
^^^^^^^^^^^^^^^^^^^^^^^^
First, clone the repository:
.. code:: bash
git clone https://github.com/glotzerlab/parsnip.git
cd parsnip
Then, choose one of the following. While **parsnip** is only dependent on Numpy,
additional dependencies are required to run the tests and build the docs.
.. code:: bash
pip install . # Install with no additional dependencies
pip install .[sympy] # Install with sympy for symbolic unit cell math
pip install .[tests] # Install with dependencies required to run tests (including sympy)
pip install .[tests,doc] # Install with dependencies required to run tests and make docs
Dependencies
^^^^^^^^^^^^
.. code:: text
numpy>=1.19
more-itertools
.. _contributing:
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