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‎.codecov.yml

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# codecov can find this file anywhere in the repo, so we don't need to clutter
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# the root folder.
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#comment: false
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codecov:
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notify:
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require_ci_to_pass: no
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coverage:
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status:
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patch:
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project: # more options at https://docs.codecov.com/docs/commit-status
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default:
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target: '70'
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if_no_uploads: error
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if_not_found: success
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if_ci_failed: failure
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project:
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default: false
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library:
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target: auto
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if_no_uploads: error
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if_not_found: success
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if_ci_failed: error
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paths: '!*/tests/.*'
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tests:
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target: 97.9%
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paths: '*/tests/.*'
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if_not_found: success
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flags:
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tests:
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paths:
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- tests/
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target: auto # use the coverage from the base commit, fail if coverage is lower
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threshold: 0% # allow the coverage to drop by
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comment:
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layout: " diff, flags, files"
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behavior: default
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require_changes: false
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require_base: false # [true :: must have a base report to post]
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require_head: false # [true :: must have a head report to post]
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hide_project_coverage: false # [true :: only show coverage on the git diff aka patch coverage]

‎.codespell/ignore_lines.txt

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;; Please include filenames and explanations for each ignored line.
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;; See https://docs.openverse.org/meta/codespell.html for docs.

‎.codespell/ignore_words.txt

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;; Please include explanations for each ignored word (lowercase).
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;; See https://docs.openverse.org/meta/codespell.html for docs.
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;; abbreviation for "materials" often used in a journal title
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mater
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;; alternative use of socioeconomic
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socio-economic
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;; Frobenius norm used in np.linalg.norm
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fro
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;; cutted used as attribute in unit_test.py and fourigui.py
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cutted

‎.coveragerc

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‎.github/ISSUE_TEMPLATE/release_checklist.md

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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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- [ ] Installation instructions in the README, documentation and on the website (e.g., diffpy.org) updated.
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- [ ] Successfully run any tutorial examples or do functional testing with the latest Python version
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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.
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version information and details about the pre-release here:
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### Post-release checklist
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Before closing this issue, please complete the following:
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- [ ] Run tutorial examples and conduct functional testing using the installation guide in the README.
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- [ ] Documentation (README, tutorials, API references, and websites) is deployed without broken links or missing figures.

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

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name: Release (GitHub/PyPI)
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name: Release (GitHub/PyPI) and Deploy Docs
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on:
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workflow_dispatch:

‎.github/workflows/tests-on-pr.yml

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project: diffpy.fourigui
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c_extension: false
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headless: true
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secrets:
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CODECOV_TOKEN: ${{ secrets.CODECOV_TOKEN }}

‎.pre-commit-config.yaml

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name: Prevent Commit to Main Branch
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args: ["--branch", "main"]
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stages: [pre-commit]
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- repo: https://github.com/codespell-project/codespell
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rev: v2.3.0
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hooks:
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- id: codespell
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additional_dependencies:
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- tomli

‎README.rst

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`Real-Space Texture and Pole-Figure Analysis Using the 3D Pair Distribution
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Function on a Platinum Thin Film <https://doi.org/10.1107/S2052252522006674>`_. *IUCrJ* **9 (5)**, 594–603 (2022).
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Installation
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------------
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Improvements and fixes are always appreciated.
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Before contribuing, please read our `Code of Conduct <https://github.com/diffpy/diffpy.fourigui/blob/main/CODE_OF_CONDUCT.rst>`_.
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Before contributing, please read our `Code of Conduct <https://github.com/diffpy/diffpy.fourigui/blob/main/CODE_OF_CONDUCT.rst>`_.
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Contact
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-------

‎news/codespell.rst

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**Added:**
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* Added `codespell` for spell check on all files.
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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>

‎news/numpy_dep.rst

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* <news item>
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**Changed:**
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**Deprecated:**
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**Removed:**
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* <news item>
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**Fixed:**
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* Fixed deprecation warning presented by numpy2
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**Security:**
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* <news item>

‎news/pythonversion.rst

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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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**Removed:**
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* Removed support for python `<3.11`
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**Fixed:**
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* <news item>
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**Security:**
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* <news item>

‎news/test.rst

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**Fixed:**
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* Surpress `RuntimeWarning` in tests for the `applycutoff` function
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* Suppress the `RuntimeWarning` in tests for the `applycutoff` function
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**Security:**
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‎news/APItutorial.rst renamed to ‎news/tutorialdoc.rst

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* Add tutorial to API
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* Add tutorial to documentation
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‎pyproject.toml

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description = "Tool for visualizing 3D diffraction and PDF Images."
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keywords = ['diffraction', 'pdf', 'pair distribution function', 'gui']
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readme = "README.rst"
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requires-python = ">=3.10, <3.14"
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requires-python = ">=3.11, <3.14"
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classifiers = [
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'Development Status :: 5 - Production/Stable',
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'Environment :: Console',
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'Operating System :: Microsoft :: Windows',
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'Operating System :: POSIX',
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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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'Programming Language :: Python :: 3.13',
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'Topic :: Scientific/Engineering :: Physics',
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'Topic :: Scientific/Engineering :: Chemistry',
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]
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[tool.setuptools.dynamic]
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dependencies = {file = ["requirements/pip.txt"]}
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[tool.codespell]
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exclude-file = ".codespell/ignore_lines.txt"
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ignore-words = ".codespell/ignore_words.txt"
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skip = "*.cif,*.dat"
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[tool.black]
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line-length = 115
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include = '\.pyi?$'

‎src/diffpy/fourigui/fourigui.py

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anibutton.grid(row=8, column=4)
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# row 10-12 Fourier transformation
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seperator = tk.Label(
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separator = tk.Label(
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frame00, text=" "
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) # __________________________________________________________________")
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seperator.grid(row=9, column=0, columnspan=5)
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separator.grid(row=9, column=0, columnspan=5)
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cutofflabel = tk.Label(frame00, text="cutoff frequency")
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cutofflabel.grid(row=10, column=2, columnspan=2)
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qminlabel = tk.Label(frame00, text="qmin [px]:")
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def perform_fft(fftholder):
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fftholder = np.nan_to_num(fftholder)
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size = list(fftholder.shape)
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axes = list(range(fftholder.ndim))
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fftholder = np.fft.ifftshift(fftholder)
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fftholder = np.fft.fftn(fftholder, s=size, norm="ortho")
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fftholder = np.fft.fftn(fftholder, s=size, axes=axes, norm="ortho")
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fftholder = np.fft.fftshift(fftholder)
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fftholder = fftholder.real
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return fftholder

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