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Distance Printer, calculate the inter atomic distances. Part of xPDFsuite
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For more information about the diffpy.distanceprinter library, please consult our `online documentation <https://diffpy.github.io/diffpy.distanceprinter>`_.
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Citation
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--------
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If you use diffpy.distanceprinter in a scientific publication, we would like you to cite this package as
Xiaohao Yang, Pavol Juhas, Christopher L. Farrow and Simon J. L. Billinge, xPDFsuite: an end-to-end
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software solution for high throughput pair distribution function transformation, visualization and
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analysis, arXiv 1402.3163 (2014)
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Installation
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------------
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``diffpy.distanceprinter`` is normally installed as part of the ``xpdfsuite`` software, so please refer to the
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installation instructions detailed in the ``README.rst`` file of ``xpdfsuite`` `here <https://github.com/diffpy/diffpy.xpdfsuite/blob/main/README.rst>`_.
To install this software from a Python wheel distribution format execute
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The output should print the latest version displayed on the badges above.
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pip install ./diffpy.distanceprinter-VERSION.whl
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If the above does not work, you can use ``pip`` to download and install the latest release from
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`Python Package Index <https://pypi.python.org>`_.
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To install using ``pip`` into your ``diffpy.distanceprinter_env`` environment, type ::
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If you are a developer, you can also install this package from sources. First, obtain the source archive
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from `GitHub <https://github.com/diffpy/diffpy.distanceprinter/>`_.
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Install the packages in ``./requirements/conda.txt`` and ``./requirements/tests.txt``
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using the `--file`` command:
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pip install diffpy.distanceprinter
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conda activate conf-env
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conda install --file ./requirements/conda.txt
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conda install --file ./requirements/tests.txt
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pip install -e . # assuming you are in the top level directory of the package
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If you prefer to install from sources, after installing the dependencies, obtain the source archive from
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`GitHub <https://github.com/diffpy/diffpy.distanceprinter/>`_. Once installed, ``cd`` into your ``diffpy.distanceprinter`` directory
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After installing the dependencies, ``cd`` into your ``diffpy.distanceprinter`` directory
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and run the following ::
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pip install .
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diffpy.distanceprinter -h
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Getting Started
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---------------
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You may consult our `online documentation <https://diffpy.github.io/diffpy.distanceprinter>`_ for tutorials and API references.
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Support and Contribute
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----------------------
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If you see a bug or want to request a feature, please `report it as an issue <https://github.com/diffpy/diffpy.distanceprinter/issues>`_ and/or `submit a fix as a PR <https://github.com/diffpy/diffpy.distanceprinter/pulls>`_.
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Feel free to fork the project and contribute. To install diffpy.distanceprinter
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in a development mode, with its sources being directly used by Python
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rather than copied to a package directory, use the following in the root
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directory ::
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pip install -e .
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To ensure code quality and to prevent accidental commits into the default branch, please set up the use of our pre-commit
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hooks.
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1. Install pre-commit in your working environment by running ``conda install pre-commit``.
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2. Initialize pre-commit (one time only) ``pre-commit install``.
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Thereafter your code will be linted by black and isort and checked against flake8 before you can commit.
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If it fails by black or isort, just rerun and it should pass (black and isort will modify the files so should
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pass after they are modified). If the flake8 test fails please see the error messages and fix them manually before
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trying to commit again.
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Improvements and fixes are always appreciated.
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Before contributing, please read our `Code of Conduct <https://github.com/diffpy/diffpy.distanceprinter/blob/main/CODE-OF-CONDUCT.rst>`_.
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