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Recut - update README for installation, issue templates, getting started (#227)
* Add workflow files and issues * Add py312 to pyproject * Update getting started, installation in readme * Add cookiecutter src init * Use existing version.py file * Fix preposition in readme * Add news * Reference online doc for manual instead * Use pdfgui instead of srmise in readme
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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.pdfgui
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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.pdfgui_env`` ::
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conda create -n diffpy.pdfgui_env python=3
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conda create -n diffpy.pdfgui_env diffpy.pdfgui
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conda activate diffpy.pdfgui_env
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Then, to fully install ``diffpy.pdfgui`` in our active environment, run ::
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To confirm that the installation was successful, type ::
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conda install diffpy.pdfgui
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python -c "import diffpy.pdfgui; print(diffpy.pdfgui.__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.pdfgui_env`` environment, type ::
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pip install .
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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.pdfgui>`_ for tutorials and API references.
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Support and Contribute
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----------------------
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‎news/recut.rst

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**Added:**
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* <news item>
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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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* Re-cookiecut to include GH issues templates, getting started, and install updates
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**Security:**
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* <news item>

‎pyproject.toml

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'Operating System :: Unix',
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'Programming Language :: Python :: 3.10',
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'Programming Language :: Python :: 3.11',
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'Programming Language :: Python :: 3.12',
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'Topic :: Scientific/Engineering :: Physics',
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'Topic :: Scientific/Engineering :: Chemistry',
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]

‎src/diffpy/__init__.py

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#!/usr/bin/env python
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##############################################################################
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#
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# diffpy by DANSE Diffraction group
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# Simon J. L. Billinge
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# (c) 2008 trustees of the Michigan State University.
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# All rights reserved.
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# (c) 2024 The Trustees of Columbia University in the City of New York.
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# All rights reserved.
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#
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# File coded by: Pavol Juhas
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# File coded by: Billinge Group members and community contributors.
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#
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# See AUTHORS.txt for a list of people who contributed.
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# See LICENSE.txt for license information.
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# See GitHub contributions for a more detailed list of contributors.
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# https://github.com/diffpy/diffpy.pdfgui/graphs/contributors
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#
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# See LICENSE.rst for license information.
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#
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##############################################################################
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"""diffpy - tools for structure analysis by diffraction.
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Blank namespace package.
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"""
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"""Blank namespace package for module diffpy."""
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from pkgutil import extend_path
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__path__ = extend_path(__path__, __name__)
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# End of file

‎src/diffpy/pdfgui/version.py

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#!/usr/bin/env python
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##############################################################################
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#
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# PDFgui by DANSE Diffraction group
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# Simon J. L. Billinge
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# (c) 2008 trustees of the Michigan State University.
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# All rights reserved.
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# (c) 2024 The Trustees of Columbia University in the City of New York.
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# All rights reserved.
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#
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# File coded by: Pavol Juhas
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# File coded by: Billinge Group members and community contributors.
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#
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# See AUTHORS.txt for a list of people who contributed.
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# See LICENSE.txt for license information.
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# See GitHub contributions for a more detailed list of contributors.
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# https://github.com/diffpy/diffpy.pdfgui/graphs/contributors
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#
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# See LICENSE.rst for license information.
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#
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##############################################################################
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"""Definition of __version__ and __date__."""
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"""Definition of __version__."""
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# We do not use the other three variables, but can be added back if needed.
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# __all__ = ["__date__", "__git_commit__", "__timestamp__", "__version__"]
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import os
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import time
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from importlib.metadata import distribution, version
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# obtain version information
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__date__ = time.ctime(os.path.getctime(distribution("diffpy.pdfgui")._path))
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__version__ = version("diffpy.pdfgui")
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# End of file

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