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skpkg: update readme and license files to better match skpkg
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‎LICENSENOTICE.rst‎

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Use of this software is subject to and permitted only under a separate,
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written Use License granted by Columbia University. If you or your employer
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is not a party to such an agreement, then your use of this software is
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prohibited. If you don’t know whether or not your anticipated use is under
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a license, you must contact Prof. Simon Billinge at sb2896@columbia.edu.
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Use of this software without a license is prohibited.
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BSD 3-Clause License
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Copyright 2009-2025, Trustees of Columbia University in the City of New York.
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Copyright (c) 2009-2025, The Trustees of Columbia University in the City of New York.
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All rights reserved.
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For more information please email Prof. Simon Billinge at sb2896@columbia.edu
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Redistribution and use in source and binary forms, with or without
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modification, are permitted provided that the following conditions are met:
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1. Redistributions of source code must retain the above copyright notice, this
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list of conditions and the following disclaimer.
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2. Redistributions in binary form must reproduce the above copyright notice,
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this list of conditions and the following disclaimer in the documentation
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and/or other materials provided with the distribution.
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3. Neither the name of the copyright holder nor the names of its contributors
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may be used to endorse or promote products derived from this software
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without specific prior written permission.
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THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS"
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AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
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IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
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DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE
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FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL
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DAMAGES (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR
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SERVICES; LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER
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CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY,
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OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE
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OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.

‎README.rst‎

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:target: https://diffpy.github.io/diffpy.distanceprinter
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:height: 100px
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|PythonVersion| |PR|
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|PyPI| |Forge| |PythonVersion| |PR|
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|Black| |Tracking|
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|CI| |Codecov| |Black| |Tracking|
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.. |Black| image:: https://img.shields.io/badge/code_style-black-black
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:target: https://github.com/psf/black
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.. |CI| image:: https://github.com/diffpy/diffpy.distanceprinter/actions/workflows/matrix-and-codecov-on-merge-to-main.yml/badge.svg
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:target: https://github.com/diffpy/diffpy.distanceprinter/actions/workflows/matrix-and-codecov-on-merge-to-main.yml
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.. |Codecov| image:: https://codecov.io/gh/diffpy/diffpy.distanceprinter/branch/main/graph/badge.svg
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:target: https://codecov.io/gh/diffpy/diffpy.distanceprinter
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.. |Forge| image:: https://img.shields.io/conda/vn/conda-forge/diffpy.distanceprinter
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:target: https://anaconda.org/conda-forge/diffpy.distanceprinter
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.. |PR| image:: https://img.shields.io/badge/PR-Welcome-29ab47ff
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:target: https://github.com/diffpy/diffpy.distanceprinter/pulls
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.. |PythonVersion| image:: https://img.shields.io/badge/python-3.11%20|%203.12%20|%203.13-blue
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.. |PyPI| image:: https://img.shields.io/pypi/v/diffpy.distanceprinter
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:target: https://pypi.org/project/diffpy.distanceprinter/
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.. |PythonVersion| image:: https://img.shields.io/pypi/pyversions/diffpy.distanceprinter
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:target: https://pypi.org/project/diffpy.distanceprinter/
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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>`_.
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Independent Installation
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------------------------
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You can also install ``diffpy.distanceprinter`` independently for yourself.
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Assuming you have a wheel file in the current working directory, in an active conda environment please type ::
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The preferred method is to use `Miniconda Python
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<https://docs.conda.io/projects/miniconda/en/latest/miniconda-install.html>`_
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and install from the "conda-forge" channel of Conda packages.
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pip install ./diffpy.distanceprinter-VERSION.whl
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To add "conda-forge" to the conda channels, run the following in a terminal. ::
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where you replace VERSION with the actual version you have so the command matches the filename of the
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wheel file you have.
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conda config --add channels conda-forge
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The commands to create and activate the conda environment with name "distanceprinter-env" is ::
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We want to install our packages in a suitable conda environment.
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The following creates and activates a new environment named ``diffpy.distanceprinter_env`` ::
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conda create -n distanceprinter-env python=3.13
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conda activate distanceprinter-env
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conda create -n diffpy.distanceprinter_env diffpy.distanceprinter
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conda activate diffpy.distanceprinter_env
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If you don't have conda installed, we recomment you install `miniconda
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<https://docs.conda.io/projects/miniconda/en/latest/miniconda-install.html>`_
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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 distanceprinter-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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After installing the dependencies, ``cd`` into your ``diffpy.distanceprinter`` directory
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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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and run the following ::
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pip install .
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diffpy.distanceprinter -h
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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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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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Contact
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-------

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