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‎.github/ISSUE_TEMPLATE/bug_feature.md

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---
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name: Bug Report or Feature Request
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about: Report a bug or suggest a new feature!
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title: ""
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labels: ""
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assignees: ""
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---
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### Problem
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<!--
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For a bug report, please copy and paste any error messages from the application or command-line here.
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For a feature request, please state how the new functionality could benefit the community.
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-->
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### Proposed solution

‎.github/ISSUE_TEMPLATE/release_checklist.md

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---
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name: Release
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about: Checklist and communication channel for PyPI and GitHub release
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title: "Ready for <version-number> PyPI/GitHub release"
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labels: "release"
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assignees: ""
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---
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### Release checklist for GitHub contributors
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- [ ] All PRs/issues attached to the release are merged.
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- [ ] All the badges on the README are passing.
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- [ ] License information is verified as correct. If you are unsure, please comment below.
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- [ ] Locally rendered documentation contains all appropriate pages, including API references (check no modules are
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missing), tutorials, and other human written text is up-to-date with any changes in the code.
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- [ ] Installation instructions in the README, documentation and on the website (e.g., diffpy.org) are updated and
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tested
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- [ ] Successfully run any tutorial examples or do functional testing in some other way.
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- [ ] Grammar and writing quality have been checked (no typos).
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Please mention @sbillinge when you are ready for release. Include any additional comments necessary, such as
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version information and details about the pre-release.

‎.github/workflows/build-wheel-release-upload.yml

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name: Release (GitHub/PyPI)
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on:
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workflow_dispatch:
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push:
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tags:
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- '*' # Trigger on all tags initially, but tag and release privilege are verified in _build-wheel-release-upload.yml
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jobs:
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release:
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uses: Billingegroup/release-scripts/.github/workflows/_build-wheel-release-upload.yml@v0
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with:
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project: diffpy.labpdfproc
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secrets:
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PYPI_TOKEN: ${{ secrets.PYPI_TOKEN }}
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PAT_TOKEN: ${{ secrets.PAT_TOKEN }}

‎README.rst

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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.labpdfproc_env`` ::
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conda create -n diffpy.labpdfproc_env python=3
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conda create -n diffpy.labpdfproc_env diffpy.labpdfproc
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conda activate diffpy.labpdfproc_env
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Then, to fully install ``diffpy.labpdfproc`` in our active environment, run ::
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To confirm that the installation was successful, type ::
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conda install diffpy.labpdfproc
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python -c "import diffpy.labpdfproc; print(diffpy.labpdfproc.__version__)"
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Another option is to use ``pip`` to download and install the latest release from
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The output should print the latest version displayed on the badges above.
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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.labpdfproc_env`` environment, type ::
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pip install .
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Example
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-------
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Navigate to the directory that contains 1D diffraction patterns that you would like to process.
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Activate the conda environment (`conda activate diffpy.labpdfproc_env`) that contains the package and run the following command ::
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labpdfproc <muD> <path/to/inputfile.txt>
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Here replace <muD> with the value of muD for your sample
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and <path/to/inputfile.txt> with the path and filename of your input file.
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For example, if the uncorrected data case is called zro2_mo.xy and is in the current directory
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and it has a muD of 2.5 then the command would be ::
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labpdfproc 2.5 zro2_mo.xy
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Please type ::
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labpdfproc --help
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Getting Started
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---------------
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for more information on the available options.
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You may consult our `online documentation <https://diffpy.github.io/diffpy.labpdfproc>`_ for tutorials and API references.
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Support and Contribute
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----------------------
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`Diffpy user group <https://groups.google.com/g/diffpy-users>`_ is the discussion forum for general questions and discussions about the use of diffpy.labpdfproc. Please join the diffpy.labpdfproc users community by joining the Google group. The diffpy.labpdfproc project welcomes your expertise and enthusiasm!
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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.labpdfproc/issues>`_ and/or `submit a fix as a PR <https://github.com/diffpy/diffpy.labpdfproc/pulls>`_. You can also post it to the `Diffpy user group <https://groups.google.com/g/diffpy-users>`_.
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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.labpdfproc/issues>`_ and/or `submit a fix as a PR <https://github.com/diffpy/diffpy.labpdfproc/pulls>`_. You can also post it to the `Diffpy user group <https://groups.google.com/g/diffpy-users>`_.
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Feel free to fork the project and contribute. To install diffpy.labpdfproc
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in a development mode, with its sources being directly used by Python

‎doc/source/license.rst

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=============================
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BSD 3-Clause License
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Copyright (c) 2024, The Trustees of Columbia University in
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Copyright (c) 2024, The Trustees of Columbia University in
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the City of New York.
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All Rights Reserved.
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All Rights Reserved.
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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:

‎news/recut.rst

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**Added:**
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* redo cookiecutter to add issue templates and update readme
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**Changed:**
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* <news item>
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**Deprecated:**
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* <news item>
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**Removed:**
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* <news item>
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**Fixed:**
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* <news item>
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**Security:**
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* <news item>

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