From 3ffec8ec6d030d0236866c948f3cd5ac749eeda9 Mon Sep 17 00:00:00 2001 From: yucongalicechen Date: Wed, 25 Sep 2024 15:41:32 -0400 Subject: [PATCH 1/8] update github actions --- .github/workflows/check-news-item.yml | 12 +++++ .github/workflows/docs.yml | 43 --------------- .github/workflows/main.yml | 54 ------------------- .../matrix-and-codecov-on-merge-to-main.yml | 21 ++++++++ .github/workflows/pre-commit.yml | 19 ------- .github/workflows/publish-docs-on-release.yml | 14 +++++ .github/workflows/publish-pypi.yml | 39 -------------- .github/workflows/tests-on-pr.yml | 16 ++++++ .pre-commit-config.yaml | 5 +- 9 files changed, 67 insertions(+), 156 deletions(-) create mode 100644 .github/workflows/check-news-item.yml delete mode 100644 .github/workflows/docs.yml delete mode 100644 .github/workflows/main.yml create mode 100644 .github/workflows/matrix-and-codecov-on-merge-to-main.yml delete mode 100644 .github/workflows/pre-commit.yml create mode 100644 .github/workflows/publish-docs-on-release.yml delete mode 100644 .github/workflows/publish-pypi.yml create mode 100644 .github/workflows/tests-on-pr.yml diff --git a/.github/workflows/check-news-item.yml b/.github/workflows/check-news-item.yml new file mode 100644 index 0000000..b55ade2 --- /dev/null +++ b/.github/workflows/check-news-item.yml @@ -0,0 +1,12 @@ +name: Check for News + +on: + pull_request_target: + branches: + - main + +jobs: + build: + uses: Billingegroup/release-scripts/.github/workflows/_check-news-item.yml@v0 + with: + project: diffpy.labpdfproc diff --git a/.github/workflows/docs.yml b/.github/workflows/docs.yml deleted file mode 100644 index a4661f5..0000000 --- a/.github/workflows/docs.yml +++ /dev/null @@ -1,43 +0,0 @@ -name: Build Documentation - -on: - push: - branches: - - main - release: - -jobs: - test: - runs-on: ubuntu-latest - defaults: - run: - shell: bash -l {0} - steps: - - uses: actions/checkout@v3 - with: - fetch-depth: 0 - - - uses: conda-incubator/setup-miniconda@v2 - with: - activate-environment: build - auto-update-conda: true - - - name: install requirements - run: >- - conda install -n build -c conda-forge - --file requirements/build.txt - --file requirements/run.txt - --file requirements/docs.txt - --quiet --yes - - - name: install the package - run: python -m pip install . --no-deps - - - name: build documents - run: make -C doc html - - - name: Deploy - uses: peaceiris/actions-gh-pages@v3 - with: - github_token: ${{ secrets.GITHUB_TOKEN }} - publish_dir: ./doc/build/html diff --git a/.github/workflows/main.yml b/.github/workflows/main.yml deleted file mode 100644 index 120f90f..0000000 --- a/.github/workflows/main.yml +++ /dev/null @@ -1,54 +0,0 @@ -name: CI - -on: - push: - branches: - - main - - CI - pull_request: - workflow_dispatch: - -jobs: - miniconda: - name: Miniconda ${{ matrix.os }} - runs-on: ${{ matrix.os }} - strategy: - matrix: - os: ["ubuntu-latest"] - steps: - - name: check out diffpy.labpdfproc - uses: actions/checkout@v3 - with: - repository: diffpy/diffpy.labpdfproc - path: . - fetch-depth: 0 # avoid shallow clone with no tags - - - name: initialize miniconda - # this uses a marketplace action that sets up miniconda in a way that makes - # it easier to use. I tried setting it up without this and it was a pain - uses: conda-incubator/setup-miniconda@v2 - with: - activate-environment: test - # environment.yml file is needed by this action. Because I don't want - # maintain this but rather maintain the requirements files it just has - # basic things in it like conda and pip - environment-file: ./environment.yml - python-version: 3 - auto-activate-base: false - - - name: install diffpy.labpdfproc requirements - shell: bash -l {0} - run: | - conda config --set always_yes yes --set changeps1 no - conda config --add channels conda-forge - conda activate test - conda install --file requirements/run.txt - conda install --file requirements/test.txt - pip install . - - name: Validate diffpy.labpdfproc - shell: bash -l {0} - run: | - conda activate test - coverage run -m pytest -vv -s - coverage report -m - codecov diff --git a/.github/workflows/matrix-and-codecov-on-merge-to-main.yml b/.github/workflows/matrix-and-codecov-on-merge-to-main.yml new file mode 100644 index 0000000..c003e9b --- /dev/null +++ b/.github/workflows/matrix-and-codecov-on-merge-to-main.yml @@ -0,0 +1,21 @@ +name: CI + +on: + push: + branches: + - main + release: + types: + - prereleased + - published + workflow_dispatch: + +jobs: + coverage: + uses: Billingegroup/release-scripts/.github/workflows/_matrix-and-codecov-on-merge-to-main.yml@v0 + with: + project: diffpy.labpdfproc + c_extension: false + headless: false + secrets: + CODECOV_TOKEN: ${{ secrets.CODECOV_TOKEN }} diff --git a/.github/workflows/pre-commit.yml b/.github/workflows/pre-commit.yml deleted file mode 100644 index f2ff7e4..0000000 --- a/.github/workflows/pre-commit.yml +++ /dev/null @@ -1,19 +0,0 @@ -name: pre-commit - -on: - pull_request: - push: - workflow_dispatch: - -jobs: - pre-commit: - # pull requests are a duplicate of a branch push if within the same repo. - if: github.event_name != 'pull_request' || github.event.pull_request.head.repo.full_name != github.repository - - runs-on: ubuntu-latest - steps: - - uses: actions/checkout@v3 - - uses: actions/setup-python@v4 - - uses: pre-commit/action@v3.0.0 - with: - extra_args: --all-files diff --git a/.github/workflows/publish-docs-on-release.yml b/.github/workflows/publish-docs-on-release.yml new file mode 100644 index 0000000..9bbfd77 --- /dev/null +++ b/.github/workflows/publish-docs-on-release.yml @@ -0,0 +1,14 @@ +name: Build and Deploy Docs + +on: + release: + types: + - published + workflow_dispatch: + +jobs: + docs: + uses: Billingegroup/release-scripts/.github/workflows/_publish-docs-on-release.yml@v0 + with: + project: diffpy.labpdfproc + c_extension: false diff --git a/.github/workflows/publish-pypi.yml b/.github/workflows/publish-pypi.yml deleted file mode 100644 index 2413f97..0000000 --- a/.github/workflows/publish-pypi.yml +++ /dev/null @@ -1,39 +0,0 @@ -# This workflow will upload a Python Package using flit when a release is -# created. For more information see: -# https://help.github.com/en/actions/language-and-framework-guides/using-python-with-github-actions#publishing-to-package-registries - -name: PyPI upload - -on: - release: - types: [created] - -jobs: - publish_pypi: - name: Publish package to PyPI - runs-on: ubuntu-latest - - steps: - - uses: actions/checkout@v3 - with: - fetch-depth: 0 - - - name: Set up Python - uses: actions/setup-python@v4 - with: - python-version: '3.x' - - - name: Install dependencies - run: | - python -m pip install --upgrade pip - pip install wheel twine setuptools - - - name: Build and publish - env: - TWINE_USERNAME: __token__ - # The PYPI_PASSWORD must be a pypi token with the "pypi-" prefix with sufficient permissions to upload this package - # https://pypi.org/help/#apitoken - TWINE_PASSWORD: ${{ secrets.PYPI_API_TOKEN }} - run: | - python setup.py sdist bdist_wheel - twine upload dist/* diff --git a/.github/workflows/tests-on-pr.yml b/.github/workflows/tests-on-pr.yml new file mode 100644 index 0000000..c4bafe4 --- /dev/null +++ b/.github/workflows/tests-on-pr.yml @@ -0,0 +1,16 @@ +name: Tests on PR + +on: + push: + branches: + - main + pull_request: + workflow_dispatch: + +jobs: + validate: + uses: Billingegroup/release-scripts/.github/workflows/_tests-on-pr.yml@v0 + with: + project: diffpy.labpdfproc + c_extension: false + headless: false diff --git a/.pre-commit-config.yaml b/.pre-commit-config.yaml index c458806..3070e19 100644 --- a/.pre-commit-config.yaml +++ b/.pre-commit-config.yaml @@ -16,7 +16,10 @@ repos: - id: check-yaml - id: end-of-file-fixer - id: trailing-whitespace - exclude: '\.(rst|txt)$' + - id: check-case-conflict + - id: check-merge-conflict + - id: check-toml + - id: check-added-large-files - repo: https://github.com/psf/black rev: 24.4.2 hooks: From 9ac636eed02db71baf496da6718450f95214e32a Mon Sep 17 00:00:00 2001 From: "pre-commit-ci[bot]" <66853113+pre-commit-ci[bot]@users.noreply.github.com> Date: Wed, 25 Sep 2024 19:43:40 +0000 Subject: [PATCH 2/8] [pre-commit.ci] auto fixes from pre-commit hooks --- README.rst | 2 +- doc/source/license.rst | 4 ++-- requirements/README.txt | 2 +- 3 files changed, 4 insertions(+), 4 deletions(-) diff --git a/README.rst b/README.rst index 58a48d5..2cfbf5f 100644 --- a/README.rst +++ b/README.rst @@ -132,7 +132,7 @@ Support and Contribute `Diffpy user group `_ 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! -If you see a bug or want to request a feature, please `report it as an issue `_ and/or `submit a fix as a PR `_. You can also post it to the `Diffpy user group `_. +If you see a bug or want to request a feature, please `report it as an issue `_ and/or `submit a fix as a PR `_. You can also post it to the `Diffpy user group `_. Feel free to fork the project and contribute. To install diffpy.labpdfproc in a development mode, with its sources being directly used by Python diff --git a/doc/source/license.rst b/doc/source/license.rst index cfab61c..9ae52a9 100644 --- a/doc/source/license.rst +++ b/doc/source/license.rst @@ -9,9 +9,9 @@ OPEN SOURCE LICENSE AGREEMENT ============================= BSD 3-Clause License -Copyright (c) 2024, The Trustees of Columbia University in +Copyright (c) 2024, The Trustees of Columbia University in the City of New York. -All Rights Reserved. +All Rights Reserved. Redistribution and use in source and binary forms, with or without modification, are permitted provided that the following conditions are met: diff --git a/requirements/README.txt b/requirements/README.txt index dc34909..3de372a 100644 --- a/requirements/README.txt +++ b/requirements/README.txt @@ -2,7 +2,7 @@ # # This directory is where you should place your project dependencies. # "pip.txt" should contain all required packages not available on conda. -# All other files should contain only packages available to download from conda. +# All other files should contain only packages available to download from conda. # build.txt should contain all packages required to build (not run) the project. # run.txt should contain all packages (including optional packages) required for a user to run the program. # test.txt should contain all packages required for the testing suite and to ensure all tests pass. From f788f68f6862174310e279da83aed6ea678e61d1 Mon Sep 17 00:00:00 2001 From: yucongalicechen Date: Wed, 25 Sep 2024 16:11:28 -0400 Subject: [PATCH 3/8] more github actions --- .gitattributes | 1 - AUTHORS.rst | 2 +- CHANGELOG.rst | 17 - CONTRIBUTING.rst | 103 - LICENSE | 29 - MANIFEST.in | 29 +- README.rst | 56 +- doc/_static/.placeholder | 0 doc/examples/zro2_mo.xy | 5630 ----------------- doc/make.bat | 72 +- doc/manual/Makefile | 20 - doc/manual/make.bat | 36 - .../api/diffpy.labpdfproc.example_package.rst | 31 + doc/source/api/diffpy.labpdfproc.rst | 34 +- doc/source/conf.py | 2 - doc/source/index.rst | 2 +- news/compute_cve.rst | 23 - prevent_commit_to_main.sh | 9 - pyproject.toml | 9 +- requirements/build.txt | 2 - requirements/requirements-dev.txt | 20 - requirements/run.txt | 5 - requirements/test.txt | 2 +- src/diffpy/labpdfproc/__init__.py | 2 +- tests/conftest.py | 39 +- tests/test_fixtures.py | 18 - tests/test_functions.py | 128 - tests/test_tools.py | 321 - tests/test_version.py | 10 + 29 files changed, 117 insertions(+), 6535 deletions(-) delete mode 100644 .gitattributes delete mode 100644 CONTRIBUTING.rst delete mode 100644 LICENSE delete mode 100644 doc/_static/.placeholder delete mode 100644 doc/examples/zro2_mo.xy delete mode 100644 doc/manual/Makefile delete mode 100644 doc/manual/make.bat create mode 100644 doc/source/api/diffpy.labpdfproc.example_package.rst delete mode 100644 news/compute_cve.rst delete mode 100755 prevent_commit_to_main.sh delete mode 100644 requirements/requirements-dev.txt delete mode 100644 tests/test_fixtures.py delete mode 100644 tests/test_functions.py delete mode 100644 tests/test_tools.py create mode 100644 tests/test_version.py diff --git a/.gitattributes b/.gitattributes deleted file mode 100644 index 42030e8..0000000 --- a/.gitattributes +++ /dev/null @@ -1 +0,0 @@ -diffpy.labpdfproc/_version.py export-subst diff --git a/AUTHORS.rst b/AUTHORS.rst index 726120f..251218d 100644 --- a/AUTHORS.rst +++ b/AUTHORS.rst @@ -1,7 +1,7 @@ Authors ======= -Billinge Group and community contibutors. +Billinge Group and community contributors. Contributors ------------ diff --git a/CHANGELOG.rst b/CHANGELOG.rst index 38e396c..2669451 100644 --- a/CHANGELOG.rst +++ b/CHANGELOG.rst @@ -3,20 +3,3 @@ Release Notes ============= .. current developments - -0.1.1 -===== - - - -0.1.1 -===== - - - -0.1.0 -===== - - - -Initial release of labPDFproc. Please see README and documentation for details diff --git a/CONTRIBUTING.rst b/CONTRIBUTING.rst deleted file mode 100644 index 7c76374..0000000 --- a/CONTRIBUTING.rst +++ /dev/null @@ -1,103 +0,0 @@ -============ -Contributing -============ - -Contributions are welcome, and they are greatly appreciated! Every -little bit helps, and credit will always be given. - -You can contribute in many ways: - -Types of Contributions ----------------------- - -Report Bugs -~~~~~~~~~~~ - -Report bugs at https://github.com/sbillinge/diffpy.labpdfproc/issues. - -If you are reporting a bug, please include: - -* Any details about your local setup that might be helpful in troubleshooting. -* Detailed steps to reproduce the bug. - -Fix Bugs -~~~~~~~~ - -Look through the GitHub issues for bugs. Anything tagged with "bug" -is open to whoever wants to implement it. - -Implement Features -~~~~~~~~~~~~~~~~~~ - -Look through the GitHub issues for features. Anything tagged with "feature" -is open to whoever wants to implement it. - -Write Documentation -~~~~~~~~~~~~~~~~~~~ - -diffpy.labpdfproc could always use more documentation, whether -as part of the official diffpy.labpdfproc docs, in docstrings, -or even on the web in blog posts, articles, and such. - -Submit Feedback -~~~~~~~~~~~~~~~ - -The best way to send feedback is to file an issue at https://github.com/sbillinge/diffpy.labpdfproc/issues. - -If you are proposing a feature: - -* Explain in detail how it would work. -* Keep the scope as narrow as possible, to make it easier to implement. -* Remember that this is a volunteer-driven project, and that contributions - are welcome :) - -Get Started! ------------- - -Ready to contribute? Here's how to set up `diffpy.labpdfproc` for local development. - -1. Fork the `diffpy.labpdfproc` repo on GitHub. -2. Clone your fork locally:: - - $ git clone git@github.com:your_name_here/diffpy.labpdfproc.git - -3. Install your local copy into a virtualenv. Assuming you have virtualenvwrapper installed, this is how you set up your fork for local development:: - - $ mkvirtualenv diffpy.labpdfproc - $ cd diffpy.labpdfproc/ - $ python setup.py develop - -4. Create a branch for local development:: - - $ git checkout -b name-of-your-bugfix-or-feature - - Now you can make your changes locally. - -5. When you're done making changes, check that your changes pass flake8 and the tests, including testing other Python versions with tox:: - - $ flake8 labpdfproc tests - $ python setup.py test - $ tox - - To get flake8 and tox, just pip install them into your virtualenv. - -6. Commit your changes and push your branch to GitHub:: - - $ git add . - $ git commit -m "Your detailed description of your changes." - $ git push origin name-of-your-bugfix-or-feature - -7. Submit a pull request through the GitHub website. - -Pull Request Guidelines ------------------------ - -Before you submit a pull request, check that it meets these guidelines: - -1. The pull request should include tests. -2. If the pull request adds functionality, the docs should be updated. Put - your new functionality into a function with a docstring, and add the - feature to the list in README.rst. -3. The pull request should work for Python 2.7, 3.3, 3.4, 3.5 and for PyPy. Check - https://travis-ci.org/sbillinge/diffpy.labpdfproc/pull_requests - and make sure that the tests pass for all supported Python versions. diff --git a/LICENSE b/LICENSE deleted file mode 100644 index 0e5b81a..0000000 --- a/LICENSE +++ /dev/null @@ -1,29 +0,0 @@ -BSD 3-Clause License - -Copyright (c) 2024, diffpy -All rights reserved. - -Redistribution and use in source and binary forms, with or without -modification, are permitted provided that the following conditions are met: - -1. Redistributions of source code must retain the above copyright notice, this - list of conditions and the following disclaimer. - -2. Redistributions in binary form must reproduce the above copyright notice, - this list of conditions and the following disclaimer in the documentation - and/or other materials provided with the distribution. - -3. Neither the name of the copyright holder nor the names of its contributors - may be used to endorse or promote products derived from this software - without specific prior written permission. - -THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" -AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE -IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE -DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE -FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL -DAMAGES (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR -SERVICES; LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER -CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, -OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE -OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. diff --git a/MANIFEST.in b/MANIFEST.in index d00e802..f1a78ee 100644 --- a/MANIFEST.in +++ b/MANIFEST.in @@ -1,17 +1,12 @@ -include AUTHORS.rst -include LICENSE -include README.rst -include requirements.txt -include doc/examples/* - -recursive-include src/diffpy/labpdfproc/data * -recursive-exclude * __pycache__ -recursive-exclude * *.py[co] - -recursive-include docs *.rst conf.py Makefile make.bat - - -include diffpy.labpdfproc/version.py - -# If including data files in the package, add them like: -# include path/to/data_file +graft src +graft tests +graft requirements + +include AUTHORS.rst LICENSE*.rst README.rst + +# Exclude all bytecode files and __pycache__ directories +global-exclude *.py[cod] # Exclude all .pyc, .pyo, and .pyd files. +global-exclude .DS_Store # Exclude Mac filesystem artifacts. +global-exclude __pycache__ # Exclude Python cache directories. +global-exclude .git* # Exclude git files and directories. +global-exclude .idea # Exclude PyCharm project settings. diff --git a/README.rst b/README.rst index 2cfbf5f..5563394 100644 --- a/README.rst +++ b/README.rst @@ -15,8 +15,8 @@ .. |Black| image:: https://img.shields.io/badge/code_style-black-black :target: https://github.com/psf/black -.. |CI| image:: https://github.com/diffpy/diffpy.labpdfproc/actions/workflows/main.yml/badge.svg - :target: https://github.com/diffpy/diffpy.labpdfproc/actions/workflows/main.yml +.. |CI| image:: https://github.com/diffpy/diffpy.labpdfproc/actions/workflows/matrix-and-codecov-on-merge-to-main.yml/badge.svg + :target: https://github.com/diffpy/diffpy.labpdfproc/actions/workflows/matrix-and-codecov-on-merge-to-main.yml .. |Codecov| image:: https://codecov.io/gh/diffpy/diffpy.labpdfproc/branch/main/graph/badge.svg :target: https://codecov.io/gh/diffpy/diffpy.labpdfproc @@ -37,28 +37,7 @@ Tools for processing x-ray powder diffraction data from laboratory sources. -PDFgetX3 has revolutionized how PDF methods can be applied to solve nanostructure problems. -However, the program was designed for use with Rapid Acquisition PDF (RAPDF) data from synchrotron sources. -A key approximation inherent in the use of PDFgetX3 for RAPDF data is that absorption effects are negligible. -This is typically not the case for laboratory x-ray diffractometers, where absorption effects can be significant. - -This app is designed to preprocess data from laboratory x-ray diffractometers before using PDFgetX3 to obtain PDFs. -The app currently carries out an absorption correction assuming a parallel beam capillary geometry -which is the most common geometry for lab PDF measurements. - -The theory is described in the following paper: - -An ad hoc Absorption Correction for Reliable -Pair-Distribution Functions from Low Energy x-ray Sources -Yucong Chen, Till Schertenleib, Andrew Yang, Pascal Schouwink, -Wendy L. Queen and Simon J. L. Billinge, in preparation. - -The related experimental data acquisition protocols are described in the following paper: - -Protocols for Obtaining Reliable PDFs from Laboratory -x-ray Sources Using PDFgetX3, -Till Schertenleib, Daniel Schmuckler, Yucong Chen, Geng Bang Jin, -Wendy L. Queen and Simon J. L. Billinge, in preparation. +* LONGER DESCRIPTION HERE For more information about the diffpy.labpdfproc library, please consult our `online documentation `_. @@ -92,11 +71,7 @@ Then, to fully install ``diffpy.labpdfproc`` in our active environment, run :: Another option is to use ``pip`` to download and install the latest release from `Python Package Index `_. -To install using ``pip`` into your ``diffpy.labpdfproc_env`` environment, we will also have to install dependencies :: - - pip install -r https://raw.githubusercontent.com/diffpy/diffpy.labpdfproc/main/requirements/run.txt - -and then install the package :: +To install using ``pip`` into your ``diffpy.labpdfproc_env`` environment, type :: pip install diffpy.labpdfproc @@ -106,27 +81,6 @@ and run the following :: pip install . -Example -------- - -Navigate to the directory that contains 1D diffraction patterns that you would like to process. -Activate the conda environment (`conda activate diffpy.labpdfproc_env`) that contains the package and run the following command :: - - labpdfproc - -Here replace with the value of muD for your sample -and with the path and filename of your input file. -For example, if the uncorrected data case is called zro2_mo.xy and is in the current directory -and it has a muD of 2.5 then the command would be :: - - labpdfproc 2.5 zro2_mo.xy - -Please type :: - - labpdfproc --help - -for more information on the available options. - Support and Contribute ---------------------- @@ -155,7 +109,7 @@ trying to commit again. Improvements and fixes are always appreciated. -Before contributing, please read our `Code of Conduct `_. +Before contribuing, please read our `Code of Conduct `_. 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Command file for Sphinx documentation - -if "%SPHINXBUILD%" == "" ( - set SPHINXBUILD=sphinx-build -) -set SOURCEDIR=source -set BUILDDIR=build -set SPHINXPROJ=PackagingScientificPython - -if "%1" == "" goto help - -%SPHINXBUILD% >NUL 2>NUL -if errorlevel 9009 ( - echo. - echo.The 'sphinx-build' command was not found. Make sure you have Sphinx - echo.installed, then set the SPHINXBUILD environment variable to point - echo.to the full path of the 'sphinx-build' executable. Alternatively you - echo.may add the Sphinx directory to PATH. - echo. - echo.If you don't have Sphinx installed, grab it from - echo.http://sphinx-doc.org/ - exit /b 1 -) - -%SPHINXBUILD% -M %1 %SOURCEDIR% %BUILDDIR% %SPHINXOPTS% -goto end - -:help -%SPHINXBUILD% -M help %SOURCEDIR% %BUILDDIR% %SPHINXOPTS% - -:end -popd +@ECHO OFF + +pushd %~dp0 + +REM Command file for Sphinx documentation + +if "%SPHINXBUILD%" == "" ( + set SPHINXBUILD=sphinx-build +) +set SOURCEDIR=source +set BUILDDIR=build +set SPHINXPROJ=PackagingScientificPython + +if "%1" == "" goto help + +%SPHINXBUILD% >NUL 2>NUL +if errorlevel 9009 ( + echo. + echo.The 'sphinx-build' command was not found. Make sure you have Sphinx + echo.installed, then set the SPHINXBUILD environment variable to point + echo.to the full path of the 'sphinx-build' executable. Alternatively you + echo.may add the Sphinx directory to PATH. + echo. + echo.If you don't have Sphinx installed, grab it from + echo.http://sphinx-doc.org/ + exit /b 1 +) + +%SPHINXBUILD% -M %1 %SOURCEDIR% %BUILDDIR% %SPHINXOPTS% +goto end + +:help +%SPHINXBUILD% -M help %SOURCEDIR% %BUILDDIR% %SPHINXOPTS% + +:end +popd diff --git a/doc/manual/Makefile b/doc/manual/Makefile deleted file mode 100644 index b4a5893..0000000 --- a/doc/manual/Makefile +++ /dev/null @@ -1,20 +0,0 @@ -# Minimal makefile for Sphinx documentation -# - -# You can set these variables from the command line. -SPHINXOPTS = "-W" # This flag turns warnings into errors. -SPHINXBUILD = sphinx-build -SPHINXPROJ = PackagingScientificPython -SOURCEDIR = source -BUILDDIR = build - -# Put it first so that "make" without argument is like "make help". -help: - @$(SPHINXBUILD) -M help "$(SOURCEDIR)" "$(BUILDDIR)" $(SPHINXOPTS) $(O) - -.PHONY: help Makefile - -# Catch-all target: route all unknown targets to Sphinx using the new -# "make mode" option. $(O) is meant as a shortcut for $(SPHINXOPTS). -%: Makefile - @$(SPHINXBUILD) -M $@ "$(SOURCEDIR)" "$(BUILDDIR)" $(SPHINXOPTS) $(O) diff --git a/doc/manual/make.bat b/doc/manual/make.bat deleted file mode 100644 index 2be8306..0000000 --- a/doc/manual/make.bat +++ /dev/null @@ -1,36 +0,0 @@ -@ECHO OFF - -pushd %~dp0 - -REM Command file for Sphinx documentation - -if "%SPHINXBUILD%" == "" ( - set SPHINXBUILD=sphinx-build -) -set SOURCEDIR=source -set BUILDDIR=build -set SPHINXPROJ=PackagingScientificPython - -if "%1" == "" goto help - -%SPHINXBUILD% >NUL 2>NUL -if errorlevel 9009 ( - echo. - echo.The 'sphinx-build' command was not found. Make sure you have Sphinx - echo.installed, then set the SPHINXBUILD environment variable to point - echo.to the full path of the 'sphinx-build' executable. Alternatively you - echo.may add the Sphinx directory to PATH. - echo. - echo.If you don't have Sphinx installed, grab it from - echo.http://sphinx-doc.org/ - exit /b 1 -) - -%SPHINXBUILD% -M %1 %SOURCEDIR% %BUILDDIR% %SPHINXOPTS% -goto end - -:help -%SPHINXBUILD% -M help %SOURCEDIR% %BUILDDIR% %SPHINXOPTS% - -:end -popd diff --git a/doc/source/api/diffpy.labpdfproc.example_package.rst b/doc/source/api/diffpy.labpdfproc.example_package.rst new file mode 100644 index 0000000..429ad23 --- /dev/null +++ b/doc/source/api/diffpy.labpdfproc.example_package.rst @@ -0,0 +1,31 @@ +.. _example_package documentation: + +|title| +======= + +.. |title| replace:: diffpy.labpdfproc.example_package package + +.. automodule:: diffpy.labpdfproc.example_package + :members: + :undoc-members: + :show-inheritance: + +|foo| +----- + +.. |foo| replace:: diffpy.labpdfproc.example_package.foo module + +.. automodule:: diffpy.labpdfproc.example_package.foo + :members: + :undoc-members: + :show-inheritance: + +|bar| +----- + +.. |bar| replace:: diffpy.labpdfproc.example_package.bar module + +.. automodule:: diffpy.labpdfproc.example_package.foo + :members: + :undoc-members: + :show-inheritance: diff --git a/doc/source/api/diffpy.labpdfproc.rst b/doc/source/api/diffpy.labpdfproc.rst index 4f0a72d..1bcc98d 100644 --- a/doc/source/api/diffpy.labpdfproc.rst +++ b/doc/source/api/diffpy.labpdfproc.rst @@ -1,36 +1,30 @@ :tocdepth: -1 -diffpy.labpdfproc package -========================= +|title| +======= + +.. |title| replace:: diffpy.labpdfproc package .. automodule:: diffpy.labpdfproc :members: :undoc-members: :show-inheritance: -Submodules ----------- - -diffpy.labpdfproc.functions module -^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ +Subpackages +----------- -.. automodule:: diffpy.labpdfproc.functions - :members: - :undoc-members: - :show-inheritance: +.. toctree:: + diffpy.labpdfproc.example_package -diffpy.labpdfproc.tools module -^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ +Submodules +---------- -.. automodule:: diffpy.labpdfproc.tools - :members: - :undoc-members: - :show-inheritance: +|module| +-------- -diffpy.labpdfproc.labpdfprocapp module -^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ +.. |module| replace:: diffpy.labpdfproc.example_submodule module -.. automodule:: diffpy.labpdfproc.labpdfprocapp +.. automodule:: diffpy.labpdfproc.example_submodule :members: :undoc-members: :show-inheritance: diff --git a/doc/source/conf.py b/doc/source/conf.py index 688e25c..8c9095e 100644 --- a/doc/source/conf.py +++ b/doc/source/conf.py @@ -18,8 +18,6 @@ from importlib.metadata import version from pathlib import Path -autodoc_mock_imports = ["diffpy.utils", "numpy"] - # If extensions (or modules to document with autodoc) are in another directory, # add these directories to sys.path here. If the directory is relative to the # documentation root, use Path().resolve() to make it absolute, like shown here. diff --git a/doc/source/index.rst b/doc/source/index.rst index 7fc14b4..2dfc2c1 100644 --- a/doc/source/index.rst +++ b/doc/source/index.rst @@ -4,7 +4,7 @@ .. |title| replace:: diffpy.labpdfproc documentation -diffpy.labpdfproc - Tools for processing x-ray powder diffraction data from laboratory sources. +diffpy.labpdfproc - Tools for processing x-ray powder diffraction data from laboratory sources.. | Software version |release|. | Last updated |today|. diff --git a/news/compute_cve.rst b/news/compute_cve.rst deleted file mode 100644 index 947976d..0000000 --- a/news/compute_cve.rst +++ /dev/null @@ -1,23 +0,0 @@ -**Added:** - -* polynomial interpolation as the default method for cve computation. - -**Changed:** - -* - -**Deprecated:** - -* - -**Removed:** - -* - -**Fixed:** - -* - -**Security:** - -* diff --git a/prevent_commit_to_main.sh b/prevent_commit_to_main.sh deleted file mode 100755 index 5237b16..0000000 --- a/prevent_commit_to_main.sh +++ /dev/null @@ -1,9 +0,0 @@ -#!/bin/sh -##!"C:\\Program Files\\Git\\usr\\bin\\bash.exe" - -branch="$(git rev-parse --abbrev-ref HEAD)" - -if [ "$branch" = "main" ]; then -echo "You are on the main branch. Committing to the main branch is not allowed." -exit 1 -fi diff --git a/pyproject.toml b/pyproject.toml index 841e997..94276d4 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -1,5 +1,5 @@ [build-system] -requires = ["setuptools>=62.0", "setuptools-git-versioning<2"] +requires = ["setuptools>=62.0", "setuptools-git-versioning>=2.0"] build-backend = "setuptools.build_meta" [project] @@ -11,7 +11,7 @@ authors = [ maintainers = [ { name="Simon J.L. Billinge group", email="simon.billinge@gmail.com" }, ] -description = "Tools for processing x-ray powder diffraction data from laboratory sources" +description = "Tools for processing x-ray powder diffraction data from laboratory sources." keywords = ['powder xrd', 'absorption correction', 'pdf', 'diffpy'] readme = "README.rst" requires-python = ">=3.10" @@ -42,13 +42,10 @@ template = "{tag}" dev_template = "{tag}" dirty_template = "{tag}" -[project.scripts] -labpdfproc = "diffpy.labpdfproc.labpdfprocapp:main" - [tool.setuptools.packages.find] where = ["src"] # list of folders that contain the packages (["."] by default) include = ["*"] # package names should match these glob patterns (["*"] by default) -exclude = ["diffpy.labpdfproc.tests*"] # exclude packages matching these glob patterns (empty by default) +exclude = [] # exclude packages matching these glob patterns (empty by default) namespaces = false # to disable scanning PEP 420 namespaces (true by default) [tool.setuptools.dynamic] diff --git a/requirements/build.txt b/requirements/build.txt index f72d870..e69de29 100644 --- a/requirements/build.txt +++ b/requirements/build.txt @@ -1,2 +0,0 @@ -python -setuptools diff --git a/requirements/requirements-dev.txt b/requirements/requirements-dev.txt deleted file mode 100644 index c601d11..0000000 --- a/requirements/requirements-dev.txt +++ /dev/null @@ -1,20 +0,0 @@ -# These are required for developing the package (running the tests, building -# the documentation) but not necessarily required for _using_ it. -black -codecov -coverage -flake8 -isort -nbstripout -pre-commit -pre-commit-hooks -pytest -pytest-mock -sphinx -twine -# These are dependencies of various sphinx extensions for documentation. -ipython -matplotlib -numpydoc -sphinx-copybutton -sphinx_rtd_theme diff --git a/requirements/run.txt b/requirements/run.txt index 140720c..e69de29 100644 --- a/requirements/run.txt +++ b/requirements/run.txt @@ -1,5 +0,0 @@ -# List required packages in this file, one per line. -numpy -diffpy.utils -pandas -scipy diff --git a/requirements/test.txt b/requirements/test.txt index 52184e7..a727786 100644 --- a/requirements/test.txt +++ b/requirements/test.txt @@ -2,5 +2,5 @@ flake8 pytest codecov coverage +pytest-cov pytest-env -pytest-mock diff --git a/src/diffpy/labpdfproc/__init__.py b/src/diffpy/labpdfproc/__init__.py index dc5b3c6..e6ec545 100644 --- a/src/diffpy/labpdfproc/__init__.py +++ b/src/diffpy/labpdfproc/__init__.py @@ -13,7 +13,7 @@ # ############################################################################## -"""Tools for processing x-ray powder diffraction data from laboratory sources""" +"""Tools for processing x-ray powder diffraction data from laboratory sources.""" # package version from diffpy.labpdfproc.version import __version__ diff --git a/tests/conftest.py b/tests/conftest.py index 075e95f..e3b6313 100644 --- a/tests/conftest.py +++ b/tests/conftest.py @@ -7,45 +7,10 @@ @pytest.fixture def user_filesystem(tmp_path): base_dir = Path(tmp_path) - input_dir = base_dir / "input_dir" - input_dir.mkdir(parents=True, exist_ok=True) home_dir = base_dir / "home_dir" home_dir.mkdir(parents=True, exist_ok=True) - - chi_data = "dataformat = twotheta\n mode = xray\n # chi_Q chi_I\n 1 2\n 3 4\n 5 6\n 7 8\n" - xy_data = "1 2\n 3 4\n 5 6\n 7 8" - unreadable_data = "This is a file with no data that is non-readable by " "LoadData" - binary_data = b"\x00\x01\x02\x03\x04" - - with open(base_dir / "good_data.chi", "w") as f: - f.write(chi_data) - with open(base_dir / "good_data.xy", "w") as f: - f.write(xy_data) - with open(base_dir / "good_data.txt", "w") as f: - f.write(chi_data) - with open(base_dir / "unreadable_file.txt", "w") as f: - f.write(unreadable_data) - with open(base_dir / "binary.pkl", "wb") as f: - f.write(binary_data) - - with open(input_dir / "good_data.chi", "w") as f: - f.write(chi_data) - with open(input_dir / "good_data.xy", "w") as f: - f.write(xy_data) - with open(input_dir / "good_data.txt", "w") as f: - f.write(chi_data) - with open(input_dir / "unreadable_file.txt", "w") as f: - f.write(unreadable_data) - with open(input_dir / "binary.pkl", "wb") as f: - f.write(binary_data) - - with open(input_dir / "file_list.txt", "w") as f: - f.write("good_data.chi \n good_data.xy \n good_data.txt \n missing_file.txt") - with open(input_dir / "file_list_example2.txt", "w") as f: - f.write("input_dir/*.txt \n") - f.write("input_dir/good_data.chi \n") - f.write("good_data.xy \n") - f.write(f"{str(input_dir.resolve() / 'good_data.txt')}\n") + cwd_dir = base_dir / "cwd_dir" + cwd_dir.mkdir(parents=True, exist_ok=True) home_config_data = {"username": "home_username", "email": "home@email.com"} with open(home_dir / "diffpyconfig.json", "w") as f: diff --git a/tests/test_fixtures.py b/tests/test_fixtures.py deleted file mode 100644 index 8107bb1..0000000 --- a/tests/test_fixtures.py +++ /dev/null @@ -1,18 +0,0 @@ -import os - -import pytest - -from diffpy.utils.parsers import loadData - - -# Test that our readable and unreadable files are indeed readable and -# unreadable by loadData (which is our definition of readable and unreadable) -def test_loadData_with_input_files(user_filesystem): - os.chdir(user_filesystem) - xarray_chi, yarray_chi = loadData("good_data.chi", unpack=True) - xarray_xy, yarray_xy = loadData("good_data.xy", unpack=True) - xarray_txt, yarray_txt = loadData("good_data.txt", unpack=True) - with pytest.raises(ValueError): - xarray_txt, yarray_txt = loadData("unreadable_file.txt", unpack=True) - with pytest.raises(ValueError): - xarray_pkl, yarray_pkl = loadData("binary.pkl", unpack=True) diff --git a/tests/test_functions.py b/tests/test_functions.py deleted file mode 100644 index ac086a5..0000000 --- a/tests/test_functions.py +++ /dev/null @@ -1,128 +0,0 @@ -import re - -import numpy as np -import pytest - -from diffpy.labpdfproc.functions import CVE_METHODS, Gridded_circle, apply_corr, compute_cve -from diffpy.utils.scattering_objects.diffraction_objects import Diffraction_object - -params1 = [ - ([0.5, 3, 1], {(0.0, -0.5), (0.0, 0.0), (0.5, 0.0), (-0.5, 0.0), (0.0, 0.5)}), - ([1, 4, 1], {(-0.333333, -0.333333), (0.333333, -0.333333), (-0.333333, 0.333333), (0.333333, 0.333333)}), -] - - -@pytest.mark.parametrize("inputs, expected", params1) -def test_get_grid_points(inputs, expected): - expected_grid = expected - actual_gs = Gridded_circle(radius=inputs[0], n_points_on_diameter=inputs[1], mu=inputs[2]) - actual_grid_sorted = sorted(actual_gs.grid) - expected_grid_sorted = sorted(expected_grid) - for actual_point, expected_point in zip(actual_grid_sorted, expected_grid_sorted): - assert actual_point == pytest.approx(expected_point, rel=1e-4, abs=1e-6) - - -params2 = [ - ([1, 3, 1, 45], [0, 1.4142135, 1.4142135, 2, 2]), - ([1, 3, 1, 90], [0, 0, 2, 2, 2]), - ([1, 3, 1, 120], [0, 0, 2, 3, 1.73205]), - ([1, 4, 1, 30], [2.057347, 2.044451, 1.621801, 1.813330]), - ([1, 4, 1, 90], [1.885618, 1.885618, 2.552285, 1.218951]), - ([1, 4, 1, 140], [1.139021, 2.200102, 2.744909, 1.451264]), -] - - -@pytest.mark.parametrize("inputs, expected", params2) -def test_set_distances_at_angle(inputs, expected): - expected_distances = expected - actual_gs = Gridded_circle(radius=inputs[0], n_points_on_diameter=inputs[1], mu=inputs[2]) - actual_gs.set_distances_at_angle(inputs[3]) - actual_distances_sorted = sorted(actual_gs.distances) - expected_distances_sorted = sorted(expected_distances) - assert actual_distances_sorted == pytest.approx(expected_distances_sorted, rel=1e-4, abs=1e-6) - - -params3 = [ - ([1], [1, 1, 0.135335, 0.049787, 0.176921]), - ([2], [1, 1, 0.018316, 0.002479, 0.031301]), -] - - -@pytest.mark.parametrize("inputs, expected", params3) -def test_set_muls_at_angle(inputs, expected): - expected_muls = expected - actual_gs = Gridded_circle(radius=1, n_points_on_diameter=3, mu=inputs[0]) - actual_gs.set_muls_at_angle(120) - actual_muls_sorted = sorted(actual_gs.muls) - expected_muls_sorted = sorted(expected_muls) - assert actual_muls_sorted == pytest.approx(expected_muls_sorted, rel=1e-4, abs=1e-6) - - -def _instantiate_test_do(xarray, yarray, name="test", scat_quantity="x-ray"): - test_do = Diffraction_object(wavelength=1.54) - test_do.insert_scattering_quantity( - xarray, - yarray, - "tth", - scat_quantity=scat_quantity, - name=name, - metadata={"thing1": 1, "thing2": "thing2"}, - ) - return test_do - - -def test_compute_cve(mocker): - xarray, yarray = np.array([90, 90.1, 90.2]), np.array([2, 2, 2]) - expected_cve = np.array([0.5, 0.5, 0.5]) - mocker.patch("diffpy.labpdfproc.functions.TTH_GRID", xarray) - mocker.patch("numpy.interp", return_value=expected_cve) - input_pattern = _instantiate_test_do(xarray, yarray) - actual_cve_do = compute_cve(input_pattern, mud=1) - expected_cve_do = _instantiate_test_do( - xarray, - expected_cve, - name="absorption correction, cve, for test", - scat_quantity="cve", - ) - assert actual_cve_do == expected_cve_do - - -params_cve_bad = [ - ( - [7, "polynomial_interpolation"], - [ - f"mu*D is out of the acceptable range (0.5 to 6) for polynomial interpolation. " - f"Please rerun with a value within this range or specifying another method from {* CVE_METHODS, }." - ], - ), - ([1, "invalid_method"], [f"Unknown method: invalid_method. Allowed methods are {*CVE_METHODS, }."]), - ([7, "invalid_method"], [f"Unknown method: invalid_method. Allowed methods are {*CVE_METHODS, }."]), -] - - -@pytest.mark.parametrize("inputs, msg", params_cve_bad) -def test_compute_cve_bad(mocker, inputs, msg): - xarray, yarray = np.array([90, 90.1, 90.2]), np.array([2, 2, 2]) - expected_cve = np.array([0.5, 0.5, 0.5]) - mocker.patch("diffpy.labpdfproc.functions.TTH_GRID", xarray) - mocker.patch("numpy.interp", return_value=expected_cve) - input_pattern = _instantiate_test_do(xarray, yarray) - with pytest.raises(ValueError, match=re.escape(msg[0])): - compute_cve(input_pattern, mud=inputs[0], method=inputs[1]) - - -def test_apply_corr(mocker): - xarray, yarray = np.array([90, 90.1, 90.2]), np.array([2, 2, 2]) - expected_cve = np.array([0.5, 0.5, 0.5]) - mocker.patch("diffpy.labpdfproc.functions.TTH_GRID", xarray) - mocker.patch("numpy.interp", return_value=expected_cve) - input_pattern = _instantiate_test_do(xarray, yarray) - absorption_correction = _instantiate_test_do( - xarray, - expected_cve, - name="absorption correction, cve, for test", - scat_quantity="cve", - ) - actual_corr = apply_corr(input_pattern, absorption_correction) - expected_corr = _instantiate_test_do(xarray, np.array([1, 1, 1])) - assert actual_corr == expected_corr diff --git a/tests/test_tools.py b/tests/test_tools.py deleted file mode 100644 index e17ed42..0000000 --- a/tests/test_tools.py +++ /dev/null @@ -1,321 +0,0 @@ -import os -import re -from pathlib import Path - -import pytest - -from diffpy.labpdfproc.labpdfprocapp import get_args -from diffpy.labpdfproc.tools import ( - known_sources, - load_metadata, - load_package_info, - load_user_info, - load_user_metadata, - preprocessing_args, - set_input_lists, - set_output_directory, - set_wavelength, -) - -# Use cases can be found here: https://github.com/diffpy/diffpy.labpdfproc/issues/48 - -# This test covers existing single input file, directory, a file list, and multiple files -# We store absolute path into input_directory and file names into input_file -params_input = [ - (["good_data.chi"], ["good_data.chi"]), # single good file, same directory - (["input_dir/good_data.chi"], ["input_dir/good_data.chi"]), # single good file, input directory - ( # glob current directory - ["."], - ["good_data.chi", "good_data.xy", "good_data.txt", "unreadable_file.txt", "binary.pkl"], - ), - ( # glob input directory - ["./input_dir"], - [ - "input_dir/good_data.chi", - "input_dir/good_data.xy", - "input_dir/good_data.txt", - "input_dir/unreadable_file.txt", - "input_dir/binary.pkl", - ], - ), - ( # glob list of input directories - [".", "./input_dir"], - [ - "./good_data.chi", - "./good_data.xy", - "./good_data.txt", - "./unreadable_file.txt", - "./binary.pkl", - "input_dir/good_data.chi", - "input_dir/good_data.xy", - "input_dir/good_data.txt", - "input_dir/unreadable_file.txt", - "input_dir/binary.pkl", - ], - ), - ( # file_list_example2.txt list of files provided in different directories with wildcard - ["input_dir/file_list_example2.txt"], - ["input_dir/good_data.chi", "good_data.xy", "input_dir/good_data.txt", "input_dir/unreadable_file.txt"], - ), - ( # wildcard pattern, matching files with .chi extension in the same directory - ["./*.chi"], - ["good_data.chi"], - ), - ( # wildcard pattern, matching files with .chi extension in the input directory - ["input_dir/*.chi"], - ["input_dir/good_data.chi"], - ), - ( # wildcard pattern, matching files starting with good_data - ["good_data*"], - ["good_data.chi", "good_data.xy", "good_data.txt"], - ), -] - - -@pytest.mark.parametrize("inputs, expected", params_input) -def test_set_input_lists(inputs, expected, user_filesystem): - base_dir = Path(user_filesystem) - os.chdir(base_dir) - expected_paths = [base_dir.resolve() / expected_path for expected_path in expected] - - cli_inputs = ["2.5"] + inputs - actual_args = get_args(cli_inputs) - actual_args = set_input_lists(actual_args) - assert sorted(actual_args.input_paths) == sorted(expected_paths) - - -# This test covers non-existing single input file or directory, in this case we raise an error with message -params_input_bad = [ - ( - ["non_existing_file.xy"], - "Cannot find non_existing_file.xy. Please specify valid input file(s) or directories.", - ), - ( - ["./input_dir/non_existing_file.xy"], - "Cannot find ./input_dir/non_existing_file.xy. Please specify valid input file(s) or directories.", - ), - (["./non_existing_dir"], "Cannot find ./non_existing_dir. Please specify valid input file(s) or directories."), - ( # list of files provided (with missing files) - ["good_data.chi", "good_data.xy", "unreadable_file.txt", "missing_file.txt"], - "Cannot find missing_file.txt. Please specify valid input file(s) or directories.", - ), - ( # file_list.txt list of files provided (with missing files) - ["input_dir/file_list.txt"], - "Cannot find missing_file.txt. Please specify valid input file(s) or directories.", - ), -] - - -@pytest.mark.parametrize("inputs, msg", params_input_bad) -def test_set_input_files_bad(inputs, msg, user_filesystem): - base_dir = Path(user_filesystem) - os.chdir(base_dir) - cli_inputs = ["2.5"] + inputs - actual_args = get_args(cli_inputs) - with pytest.raises(FileNotFoundError, match=msg[0]): - actual_args = set_input_lists(actual_args) - - -params1 = [ - ([], ["."]), - (["--output-directory", "."], ["."]), - (["--output-directory", "new_dir"], ["new_dir"]), - (["--output-directory", "input_dir"], ["input_dir"]), -] - - -@pytest.mark.parametrize("inputs, expected", params1) -def test_set_output_directory(inputs, expected, user_filesystem): - os.chdir(user_filesystem) - expected_output_directory = Path(user_filesystem) / expected[0] - cli_inputs = ["2.5", "data.xy"] + inputs - actual_args = get_args(cli_inputs) - actual_args.output_directory = set_output_directory(actual_args) - assert actual_args.output_directory == expected_output_directory - assert Path(actual_args.output_directory).exists() - assert Path(actual_args.output_directory).is_dir() - - -def test_set_output_directory_bad(user_filesystem): - os.chdir(user_filesystem) - cli_inputs = ["2.5", "data.xy", "--output-directory", "good_data.chi"] - actual_args = get_args(cli_inputs) - with pytest.raises(FileExistsError): - actual_args.output_directory = set_output_directory(actual_args) - assert Path(actual_args.output_directory).exists() - assert not Path(actual_args.output_directory).is_dir() - - -params2 = [ - ([], [0.71, "Mo"]), - (["--anode-type", "Ag"], [0.59, "Ag"]), - (["--wavelength", "0.25"], [0.25, None]), - (["--wavelength", "0.25", "--anode-type", "Ag"], [0.25, None]), -] - - -@pytest.mark.parametrize("inputs, expected", params2) -def test_set_wavelength(inputs, expected): - expected_wavelength, expected_anode_type = expected[0], expected[1] - cli_inputs = ["2.5", "data.xy"] + inputs - actual_args = get_args(cli_inputs) - actual_args = set_wavelength(actual_args) - assert actual_args.wavelength == expected_wavelength - assert getattr(actual_args, "anode_type", None) == expected_anode_type - - -params3 = [ - ( - ["--anode-type", "invalid"], - [f"Anode type not recognized. Please rerun specifying an anode_type from {*known_sources, }."], - ), - ( - ["--wavelength", "0"], - ["No valid wavelength. Please rerun specifying a known anode_type or a positive wavelength."], - ), - ( - ["--wavelength", "-1", "--anode-type", "Mo"], - ["No valid wavelength. Please rerun specifying a known anode_type or a positive wavelength."], - ), -] - - -@pytest.mark.parametrize("inputs, msg", params3) -def test_set_wavelength_bad(inputs, msg): - cli_inputs = ["2.5", "data.xy"] + inputs - actual_args = get_args(cli_inputs) - with pytest.raises(ValueError, match=re.escape(msg[0])): - actual_args = set_wavelength(actual_args) - - -params5 = [ - ([], []), - ( - ["--user-metadata", "facility=NSLS II", "beamline=28ID-2", "favorite color=blue"], - [["facility", "NSLS II"], ["beamline", "28ID-2"], ["favorite color", "blue"]], - ), - (["--user-metadata", "x=y=z"], [["x", "y=z"]]), -] - - -@pytest.mark.parametrize("inputs, expected", params5) -def test_load_user_metadata(inputs, expected): - expected_args = get_args(["2.5", "data.xy"]) - for expected_pair in expected: - setattr(expected_args, expected_pair[0], expected_pair[1]) - delattr(expected_args, "user_metadata") - - cli_inputs = ["2.5", "data.xy"] + inputs - actual_args = get_args(cli_inputs) - actual_args = load_user_metadata(actual_args) - assert actual_args == expected_args - - -params6 = [ - ( - ["--user-metadata", "facility=", "NSLS II"], - [ - "Please provide key-value pairs in the format key=value. " - "For more information, use `labpdfproc --help.`" - ], - ), - ( - ["--user-metadata", "favorite", "color=blue"], - "Please provide key-value pairs in the format key=value. " - "For more information, use `labpdfproc --help.`", - ), - ( - ["--user-metadata", "beamline", "=", "28ID-2"], - "Please provide key-value pairs in the format key=value. " - "For more information, use `labpdfproc --help.`", - ), - ( - ["--user-metadata", "facility=NSLS II", "facility=NSLS III"], - "Please do not specify repeated keys: facility. ", - ), - ( - ["--user-metadata", "wavelength=2"], - "wavelength is a reserved name. Please rerun using a different key name. ", - ), -] - - -@pytest.mark.parametrize("inputs, msg", params6) -def test_load_user_metadata_bad(inputs, msg): - cli_inputs = ["2.5", "data.xy"] + inputs - actual_args = get_args(cli_inputs) - with pytest.raises(ValueError, match=msg[0]): - actual_args = load_user_metadata(actual_args) - - -params_user_info = [ - ([None, None], ["home_username", "home@email.com"]), - (["cli_username", None], ["cli_username", "home@email.com"]), - ([None, "cli@email.com"], ["home_username", "cli@email.com"]), - (["cli_username", "cli@email.com"], ["cli_username", "cli@email.com"]), -] - - -@pytest.mark.parametrize("inputs, expected", params_user_info) -def test_load_user_info(monkeypatch, inputs, expected, user_filesystem): - cwd = Path(user_filesystem) - home_dir = cwd / "home_dir" - monkeypatch.setattr("pathlib.Path.home", lambda _: home_dir) - os.chdir(cwd) - - expected_username, expected_email = expected - cli_inputs = ["2.5", "data.xy", "--username", inputs[0], "--email", inputs[1]] - actual_args = get_args(cli_inputs) - actual_args = load_user_info(actual_args) - assert actual_args.username == expected_username - assert actual_args.email == expected_email - - -def test_load_package_info(mocker): - mocker.patch( - "importlib.metadata.version", - side_effect=lambda package_name: "3.3.0" if package_name == "diffpy.utils" else "1.2.3", - ) - cli_inputs = ["2.5", "data.xy"] - actual_args = get_args(cli_inputs) - actual_args = load_package_info(actual_args) - assert actual_args.package_info == {"diffpy.labpdfproc": "1.2.3", "diffpy.utils": "3.3.0"} - - -def test_load_metadata(mocker, user_filesystem): - cwd = Path(user_filesystem) - home_dir = cwd / "home_dir" - mocker.patch("pathlib.Path.home", lambda _: home_dir) - os.chdir(cwd) - mocker.patch( - "importlib.metadata.version", - side_effect=lambda package_name: "3.3.0" if package_name == "diffpy.utils" else "1.2.3", - ) - cli_inputs = [ - "2.5", - ".", - "--user-metadata", - "key=value", - "--username", - "cli_username", - "--email", - "cli@email.com", - ] - actual_args = get_args(cli_inputs) - actual_args = preprocessing_args(actual_args) - for filepath in actual_args.input_paths: - actual_metadata = load_metadata(actual_args, filepath) - expected_metadata = { - "mud": 2.5, - "input_directory": str(filepath), - "anode_type": "Mo", - "wavelength": 0.71, - "output_directory": str(Path.cwd().resolve()), - "xtype": "tth", - "method": "polynomial_interpolation", - "key": "value", - "username": "cli_username", - "email": "cli@email.com", - "package_info": {"diffpy.labpdfproc": "1.2.3", "diffpy.utils": "3.3.0"}, - } - assert actual_metadata == expected_metadata diff --git a/tests/test_version.py b/tests/test_version.py new file mode 100644 index 0000000..7e1b03b --- /dev/null +++ b/tests/test_version.py @@ -0,0 +1,10 @@ +"""Unit tests for __version__.py +""" + +import diffpy.labpdfproc + + +def test_package_version(): + """Ensure the package version is defined and not set to the initial placeholder.""" + assert hasattr(diffpy.labpdfproc, "__version__") + assert diffpy.labpdfproc.__version__ != "0.0.0" From aaa89edb31f5a588c6056abcb46e52da7729af0d Mon Sep 17 00:00:00 2001 From: yucongalicechen Date: Wed, 25 Sep 2024 17:41:07 -0400 Subject: [PATCH 4/8] MANIFEST.in, README.rst, pyproject.toml, tests/conftest.py --- MANIFEST.in | 1 + README.rst | 46 ++++++++++++++++++++++++++++++++++++++++++++-- pyproject.toml | 3 +++ tests/conftest.py | 39 +++++++++++++++++++++++++++++++++++++-- 4 files changed, 85 insertions(+), 4 deletions(-) diff --git a/MANIFEST.in b/MANIFEST.in index f1a78ee..ae36d2f 100644 --- a/MANIFEST.in +++ b/MANIFEST.in @@ -3,6 +3,7 @@ graft tests graft requirements include AUTHORS.rst LICENSE*.rst README.rst +include src/diffpy/labpdfproc/data * # Exclude all bytecode files and __pycache__ directories global-exclude *.py[cod] # Exclude all .pyc, .pyo, and .pyd files. diff --git a/README.rst b/README.rst index 5563394..2d762e8 100644 --- a/README.rst +++ b/README.rst @@ -37,7 +37,28 @@ Tools for processing x-ray powder diffraction data from laboratory sources. -* LONGER DESCRIPTION HERE +PDFgetX3 has revolutionized how PDF methods can be applied to solve nanostructure problems. +However, the program was designed for use with Rapid Acquisition PDF (RAPDF) data from synchrotron sources. +A key approximation inherent in the use of PDFgetX3 for RAPDF data is that absorption effects are negligible. +This is typically not the case for laboratory x-ray diffractometers, where absorption effects can be significant. + +This app is designed to preprocess data from laboratory x-ray diffractometers before using PDFgetX3 to obtain PDFs. +The app currently carries out an absorption correction assuming a parallel beam capillary geometry +which is the most common geometry for lab PDF measurements. + +The theory is described in the following paper: + +An ad hoc Absorption Correction for Reliable +Pair-Distribution Functions from Low Energy x-ray Sources, +Yucong Chen, Till Schertenleib, Andrew Yang, Pascal Schouwink, +Wendy L. Queen and Simon J. L. Billinge, in preparation. + +The related experimental data acquisition protocols are described in the following paper: + +Protocols for Obtaining Reliable PDFs from Laboratory +x-ray Sources Using PDFgetX3, +Till Schertenleib, Daniel Schmuckler, Yucong Chen, Geng Bang Jin, +Wendy L. Queen and Simon J. L. Billinge, in preparation. For more information about the diffpy.labpdfproc library, please consult our `online documentation `_. @@ -81,6 +102,27 @@ and run the following :: pip install . +Example +------- + +Navigate to the directory that contains 1D diffraction patterns that you would like to process. +Activate the conda environment (`conda activate diffpy.labpdfproc_env`) that contains the package and run the following command :: + + labpdfproc + +Here replace with the value of muD for your sample +and with the path and filename of your input file. +For example, if the uncorrected data case is called zro2_mo.xy and is in the current directory +and it has a muD of 2.5 then the command would be :: + + labpdfproc 2.5 zro2_mo.xy + +Please type :: + + labpdfproc --help + +for more information on the available options. + Support and Contribute ---------------------- @@ -109,7 +151,7 @@ trying to commit again. Improvements and fixes are always appreciated. -Before contribuing, please read our `Code of Conduct `_. +Before contributing, please read our `Code of Conduct `_. Contact ------- diff --git a/pyproject.toml b/pyproject.toml index 94276d4..9b85769 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -42,6 +42,9 @@ template = "{tag}" dev_template = "{tag}" dirty_template = "{tag}" +[project.scripts] +labpdfproc = "diffpy.labpdfproc.labpdfprocapp:main" + [tool.setuptools.packages.find] where = ["src"] # list of folders that contain the packages (["."] by default) include = ["*"] # package names should match these glob patterns (["*"] by default) diff --git a/tests/conftest.py b/tests/conftest.py index e3b6313..075e95f 100644 --- a/tests/conftest.py +++ b/tests/conftest.py @@ -7,10 +7,45 @@ @pytest.fixture def user_filesystem(tmp_path): base_dir = Path(tmp_path) + input_dir = base_dir / "input_dir" + input_dir.mkdir(parents=True, exist_ok=True) home_dir = base_dir / "home_dir" home_dir.mkdir(parents=True, exist_ok=True) - cwd_dir = base_dir / "cwd_dir" - cwd_dir.mkdir(parents=True, exist_ok=True) + + chi_data = "dataformat = twotheta\n mode = xray\n # chi_Q chi_I\n 1 2\n 3 4\n 5 6\n 7 8\n" + xy_data = "1 2\n 3 4\n 5 6\n 7 8" + unreadable_data = "This is a file with no data that is non-readable by " "LoadData" + binary_data = b"\x00\x01\x02\x03\x04" + + with open(base_dir / "good_data.chi", "w") as f: + f.write(chi_data) + with open(base_dir / "good_data.xy", "w") as f: + f.write(xy_data) + with open(base_dir / "good_data.txt", "w") as f: + f.write(chi_data) + with open(base_dir / "unreadable_file.txt", "w") as f: + f.write(unreadable_data) + with open(base_dir / "binary.pkl", "wb") as f: + f.write(binary_data) + + with open(input_dir / "good_data.chi", "w") as f: + f.write(chi_data) + with open(input_dir / "good_data.xy", "w") as f: + f.write(xy_data) + with open(input_dir / "good_data.txt", "w") as f: + f.write(chi_data) + with open(input_dir / "unreadable_file.txt", "w") as f: + f.write(unreadable_data) + with open(input_dir / "binary.pkl", "wb") as f: + f.write(binary_data) + + with open(input_dir / "file_list.txt", "w") as f: + f.write("good_data.chi \n good_data.xy \n good_data.txt \n missing_file.txt") + with open(input_dir / "file_list_example2.txt", "w") as f: + f.write("input_dir/*.txt \n") + f.write("input_dir/good_data.chi \n") + f.write("good_data.xy \n") + f.write(f"{str(input_dir.resolve() / 'good_data.txt')}\n") home_config_data = {"username": "home_username", "email": "home@email.com"} with open(home_dir / "diffpyconfig.json", "w") as f: From c49f69913ca9f7d381307180397d23590d90953d Mon Sep 17 00:00:00 2001 From: yucongalicechen Date: Wed, 25 Sep 2024 18:09:39 -0400 Subject: [PATCH 5/8] news/compute_cve.rst, build.txt, run.txt, test.txt, test_fixtures.py, test_functions.py, test_tools.py --- news/compute_cve.rst | 23 +++ requirements/build.txt | 2 + requirements/run.txt | 5 + requirements/test.txt | 1 + tests/test_fixtures.py | 18 +++ tests/test_functions.py | 128 ++++++++++++++++ tests/test_tools.py | 321 ++++++++++++++++++++++++++++++++++++++++ 7 files changed, 498 insertions(+) create mode 100644 news/compute_cve.rst create mode 100644 tests/test_fixtures.py create mode 100644 tests/test_functions.py create mode 100644 tests/test_tools.py diff --git a/news/compute_cve.rst b/news/compute_cve.rst new file mode 100644 index 0000000..947976d --- /dev/null +++ b/news/compute_cve.rst @@ -0,0 +1,23 @@ +**Added:** + +* polynomial interpolation as the default method for cve computation. + +**Changed:** + +* + +**Deprecated:** + +* + +**Removed:** + +* + +**Fixed:** + +* + +**Security:** + +* diff --git a/requirements/build.txt b/requirements/build.txt index e69de29..f72d870 100644 --- a/requirements/build.txt +++ b/requirements/build.txt @@ -0,0 +1,2 @@ +python +setuptools diff --git a/requirements/run.txt b/requirements/run.txt index e69de29..140720c 100644 --- a/requirements/run.txt +++ b/requirements/run.txt @@ -0,0 +1,5 @@ +# List required packages in this file, one per line. +numpy +diffpy.utils +pandas +scipy diff --git a/requirements/test.txt b/requirements/test.txt index a727786..d9d0c8c 100644 --- a/requirements/test.txt +++ b/requirements/test.txt @@ -4,3 +4,4 @@ codecov coverage pytest-cov pytest-env +pytest-mock diff --git a/tests/test_fixtures.py b/tests/test_fixtures.py new file mode 100644 index 0000000..8107bb1 --- /dev/null +++ b/tests/test_fixtures.py @@ -0,0 +1,18 @@ +import os + +import pytest + +from diffpy.utils.parsers import loadData + + +# Test that our readable and unreadable files are indeed readable and +# unreadable by loadData (which is our definition of readable and unreadable) +def test_loadData_with_input_files(user_filesystem): + os.chdir(user_filesystem) + xarray_chi, yarray_chi = loadData("good_data.chi", unpack=True) + xarray_xy, yarray_xy = loadData("good_data.xy", unpack=True) + xarray_txt, yarray_txt = loadData("good_data.txt", unpack=True) + with pytest.raises(ValueError): + xarray_txt, yarray_txt = loadData("unreadable_file.txt", unpack=True) + with pytest.raises(ValueError): + xarray_pkl, yarray_pkl = loadData("binary.pkl", unpack=True) diff --git a/tests/test_functions.py b/tests/test_functions.py new file mode 100644 index 0000000..ac086a5 --- /dev/null +++ b/tests/test_functions.py @@ -0,0 +1,128 @@ +import re + +import numpy as np +import pytest + +from diffpy.labpdfproc.functions import CVE_METHODS, Gridded_circle, apply_corr, compute_cve +from diffpy.utils.scattering_objects.diffraction_objects import Diffraction_object + +params1 = [ + ([0.5, 3, 1], {(0.0, -0.5), (0.0, 0.0), (0.5, 0.0), (-0.5, 0.0), (0.0, 0.5)}), + ([1, 4, 1], {(-0.333333, -0.333333), (0.333333, -0.333333), (-0.333333, 0.333333), (0.333333, 0.333333)}), +] + + +@pytest.mark.parametrize("inputs, expected", params1) +def test_get_grid_points(inputs, expected): + expected_grid = expected + actual_gs = Gridded_circle(radius=inputs[0], n_points_on_diameter=inputs[1], mu=inputs[2]) + actual_grid_sorted = sorted(actual_gs.grid) + expected_grid_sorted = sorted(expected_grid) + for actual_point, expected_point in zip(actual_grid_sorted, expected_grid_sorted): + assert actual_point == pytest.approx(expected_point, rel=1e-4, abs=1e-6) + + +params2 = [ + ([1, 3, 1, 45], [0, 1.4142135, 1.4142135, 2, 2]), + ([1, 3, 1, 90], [0, 0, 2, 2, 2]), + ([1, 3, 1, 120], [0, 0, 2, 3, 1.73205]), + ([1, 4, 1, 30], [2.057347, 2.044451, 1.621801, 1.813330]), + ([1, 4, 1, 90], [1.885618, 1.885618, 2.552285, 1.218951]), + ([1, 4, 1, 140], [1.139021, 2.200102, 2.744909, 1.451264]), +] + + +@pytest.mark.parametrize("inputs, expected", params2) +def test_set_distances_at_angle(inputs, expected): + expected_distances = expected + actual_gs = Gridded_circle(radius=inputs[0], n_points_on_diameter=inputs[1], mu=inputs[2]) + actual_gs.set_distances_at_angle(inputs[3]) + actual_distances_sorted = sorted(actual_gs.distances) + expected_distances_sorted = sorted(expected_distances) + assert actual_distances_sorted == pytest.approx(expected_distances_sorted, rel=1e-4, abs=1e-6) + + +params3 = [ + ([1], [1, 1, 0.135335, 0.049787, 0.176921]), + ([2], [1, 1, 0.018316, 0.002479, 0.031301]), +] + + +@pytest.mark.parametrize("inputs, expected", params3) +def test_set_muls_at_angle(inputs, expected): + expected_muls = expected + actual_gs = Gridded_circle(radius=1, n_points_on_diameter=3, mu=inputs[0]) + actual_gs.set_muls_at_angle(120) + actual_muls_sorted = sorted(actual_gs.muls) + expected_muls_sorted = sorted(expected_muls) + assert actual_muls_sorted == pytest.approx(expected_muls_sorted, rel=1e-4, abs=1e-6) + + +def _instantiate_test_do(xarray, yarray, name="test", scat_quantity="x-ray"): + test_do = Diffraction_object(wavelength=1.54) + test_do.insert_scattering_quantity( + xarray, + yarray, + "tth", + scat_quantity=scat_quantity, + name=name, + metadata={"thing1": 1, "thing2": "thing2"}, + ) + return test_do + + +def test_compute_cve(mocker): + xarray, yarray = np.array([90, 90.1, 90.2]), np.array([2, 2, 2]) + expected_cve = np.array([0.5, 0.5, 0.5]) + mocker.patch("diffpy.labpdfproc.functions.TTH_GRID", xarray) + mocker.patch("numpy.interp", return_value=expected_cve) + input_pattern = _instantiate_test_do(xarray, yarray) + actual_cve_do = compute_cve(input_pattern, mud=1) + expected_cve_do = _instantiate_test_do( + xarray, + expected_cve, + name="absorption correction, cve, for test", + scat_quantity="cve", + ) + assert actual_cve_do == expected_cve_do + + +params_cve_bad = [ + ( + [7, "polynomial_interpolation"], + [ + f"mu*D is out of the acceptable range (0.5 to 6) for polynomial interpolation. " + f"Please rerun with a value within this range or specifying another method from {* CVE_METHODS, }." + ], + ), + ([1, "invalid_method"], [f"Unknown method: invalid_method. Allowed methods are {*CVE_METHODS, }."]), + ([7, "invalid_method"], [f"Unknown method: invalid_method. Allowed methods are {*CVE_METHODS, }."]), +] + + +@pytest.mark.parametrize("inputs, msg", params_cve_bad) +def test_compute_cve_bad(mocker, inputs, msg): + xarray, yarray = np.array([90, 90.1, 90.2]), np.array([2, 2, 2]) + expected_cve = np.array([0.5, 0.5, 0.5]) + mocker.patch("diffpy.labpdfproc.functions.TTH_GRID", xarray) + mocker.patch("numpy.interp", return_value=expected_cve) + input_pattern = _instantiate_test_do(xarray, yarray) + with pytest.raises(ValueError, match=re.escape(msg[0])): + compute_cve(input_pattern, mud=inputs[0], method=inputs[1]) + + +def test_apply_corr(mocker): + xarray, yarray = np.array([90, 90.1, 90.2]), np.array([2, 2, 2]) + expected_cve = np.array([0.5, 0.5, 0.5]) + mocker.patch("diffpy.labpdfproc.functions.TTH_GRID", xarray) + mocker.patch("numpy.interp", return_value=expected_cve) + input_pattern = _instantiate_test_do(xarray, yarray) + absorption_correction = _instantiate_test_do( + xarray, + expected_cve, + name="absorption correction, cve, for test", + scat_quantity="cve", + ) + actual_corr = apply_corr(input_pattern, absorption_correction) + expected_corr = _instantiate_test_do(xarray, np.array([1, 1, 1])) + assert actual_corr == expected_corr diff --git a/tests/test_tools.py b/tests/test_tools.py new file mode 100644 index 0000000..e17ed42 --- /dev/null +++ b/tests/test_tools.py @@ -0,0 +1,321 @@ +import os +import re +from pathlib import Path + +import pytest + +from diffpy.labpdfproc.labpdfprocapp import get_args +from diffpy.labpdfproc.tools import ( + known_sources, + load_metadata, + load_package_info, + load_user_info, + load_user_metadata, + preprocessing_args, + set_input_lists, + set_output_directory, + set_wavelength, +) + +# Use cases can be found here: https://github.com/diffpy/diffpy.labpdfproc/issues/48 + +# This test covers existing single input file, directory, a file list, and multiple files +# We store absolute path into input_directory and file names into input_file +params_input = [ + (["good_data.chi"], ["good_data.chi"]), # single good file, same directory + (["input_dir/good_data.chi"], ["input_dir/good_data.chi"]), # single good file, input directory + ( # glob current directory + ["."], + ["good_data.chi", "good_data.xy", "good_data.txt", "unreadable_file.txt", "binary.pkl"], + ), + ( # glob input directory + ["./input_dir"], + [ + "input_dir/good_data.chi", + "input_dir/good_data.xy", + "input_dir/good_data.txt", + "input_dir/unreadable_file.txt", + "input_dir/binary.pkl", + ], + ), + ( # glob list of input directories + [".", "./input_dir"], + [ + "./good_data.chi", + "./good_data.xy", + "./good_data.txt", + "./unreadable_file.txt", + "./binary.pkl", + "input_dir/good_data.chi", + "input_dir/good_data.xy", + "input_dir/good_data.txt", + "input_dir/unreadable_file.txt", + "input_dir/binary.pkl", + ], + ), + ( # file_list_example2.txt list of files provided in different directories with wildcard + ["input_dir/file_list_example2.txt"], + ["input_dir/good_data.chi", "good_data.xy", "input_dir/good_data.txt", "input_dir/unreadable_file.txt"], + ), + ( # wildcard pattern, matching files with .chi extension in the same directory + ["./*.chi"], + ["good_data.chi"], + ), + ( # wildcard pattern, matching files with .chi extension in the input directory + ["input_dir/*.chi"], + ["input_dir/good_data.chi"], + ), + ( # wildcard pattern, matching files starting with good_data + ["good_data*"], + ["good_data.chi", "good_data.xy", "good_data.txt"], + ), +] + + +@pytest.mark.parametrize("inputs, expected", params_input) +def test_set_input_lists(inputs, expected, user_filesystem): + base_dir = Path(user_filesystem) + os.chdir(base_dir) + expected_paths = [base_dir.resolve() / expected_path for expected_path in expected] + + cli_inputs = ["2.5"] + inputs + actual_args = get_args(cli_inputs) + actual_args = set_input_lists(actual_args) + assert sorted(actual_args.input_paths) == sorted(expected_paths) + + +# This test covers non-existing single input file or directory, in this case we raise an error with message +params_input_bad = [ + ( + ["non_existing_file.xy"], + "Cannot find non_existing_file.xy. Please specify valid input file(s) or directories.", + ), + ( + ["./input_dir/non_existing_file.xy"], + "Cannot find ./input_dir/non_existing_file.xy. Please specify valid input file(s) or directories.", + ), + (["./non_existing_dir"], "Cannot find ./non_existing_dir. Please specify valid input file(s) or directories."), + ( # list of files provided (with missing files) + ["good_data.chi", "good_data.xy", "unreadable_file.txt", "missing_file.txt"], + "Cannot find missing_file.txt. Please specify valid input file(s) or directories.", + ), + ( # file_list.txt list of files provided (with missing files) + ["input_dir/file_list.txt"], + "Cannot find missing_file.txt. Please specify valid input file(s) or directories.", + ), +] + + +@pytest.mark.parametrize("inputs, msg", params_input_bad) +def test_set_input_files_bad(inputs, msg, user_filesystem): + base_dir = Path(user_filesystem) + os.chdir(base_dir) + cli_inputs = ["2.5"] + inputs + actual_args = get_args(cli_inputs) + with pytest.raises(FileNotFoundError, match=msg[0]): + actual_args = set_input_lists(actual_args) + + +params1 = [ + ([], ["."]), + (["--output-directory", "."], ["."]), + (["--output-directory", "new_dir"], ["new_dir"]), + (["--output-directory", "input_dir"], ["input_dir"]), +] + + +@pytest.mark.parametrize("inputs, expected", params1) +def test_set_output_directory(inputs, expected, user_filesystem): + os.chdir(user_filesystem) + expected_output_directory = Path(user_filesystem) / expected[0] + cli_inputs = ["2.5", "data.xy"] + inputs + actual_args = get_args(cli_inputs) + actual_args.output_directory = set_output_directory(actual_args) + assert actual_args.output_directory == expected_output_directory + assert Path(actual_args.output_directory).exists() + assert Path(actual_args.output_directory).is_dir() + + +def test_set_output_directory_bad(user_filesystem): + os.chdir(user_filesystem) + cli_inputs = ["2.5", "data.xy", "--output-directory", "good_data.chi"] + actual_args = get_args(cli_inputs) + with pytest.raises(FileExistsError): + actual_args.output_directory = set_output_directory(actual_args) + assert Path(actual_args.output_directory).exists() + assert not Path(actual_args.output_directory).is_dir() + + +params2 = [ + ([], [0.71, "Mo"]), + (["--anode-type", "Ag"], [0.59, "Ag"]), + (["--wavelength", "0.25"], [0.25, None]), + (["--wavelength", "0.25", "--anode-type", "Ag"], [0.25, None]), +] + + +@pytest.mark.parametrize("inputs, expected", params2) +def test_set_wavelength(inputs, expected): + expected_wavelength, expected_anode_type = expected[0], expected[1] + cli_inputs = ["2.5", "data.xy"] + inputs + actual_args = get_args(cli_inputs) + actual_args = set_wavelength(actual_args) + assert actual_args.wavelength == expected_wavelength + assert getattr(actual_args, "anode_type", None) == expected_anode_type + + +params3 = [ + ( + ["--anode-type", "invalid"], + [f"Anode type not recognized. Please rerun specifying an anode_type from {*known_sources, }."], + ), + ( + ["--wavelength", "0"], + ["No valid wavelength. Please rerun specifying a known anode_type or a positive wavelength."], + ), + ( + ["--wavelength", "-1", "--anode-type", "Mo"], + ["No valid wavelength. Please rerun specifying a known anode_type or a positive wavelength."], + ), +] + + +@pytest.mark.parametrize("inputs, msg", params3) +def test_set_wavelength_bad(inputs, msg): + cli_inputs = ["2.5", "data.xy"] + inputs + actual_args = get_args(cli_inputs) + with pytest.raises(ValueError, match=re.escape(msg[0])): + actual_args = set_wavelength(actual_args) + + +params5 = [ + ([], []), + ( + ["--user-metadata", "facility=NSLS II", "beamline=28ID-2", "favorite color=blue"], + [["facility", "NSLS II"], ["beamline", "28ID-2"], ["favorite color", "blue"]], + ), + (["--user-metadata", "x=y=z"], [["x", "y=z"]]), +] + + +@pytest.mark.parametrize("inputs, expected", params5) +def test_load_user_metadata(inputs, expected): + expected_args = get_args(["2.5", "data.xy"]) + for expected_pair in expected: + setattr(expected_args, expected_pair[0], expected_pair[1]) + delattr(expected_args, "user_metadata") + + cli_inputs = ["2.5", "data.xy"] + inputs + actual_args = get_args(cli_inputs) + actual_args = load_user_metadata(actual_args) + assert actual_args == expected_args + + +params6 = [ + ( + ["--user-metadata", "facility=", "NSLS II"], + [ + "Please provide key-value pairs in the format key=value. " + "For more information, use `labpdfproc --help.`" + ], + ), + ( + ["--user-metadata", "favorite", "color=blue"], + "Please provide key-value pairs in the format key=value. " + "For more information, use `labpdfproc --help.`", + ), + ( + ["--user-metadata", "beamline", "=", "28ID-2"], + "Please provide key-value pairs in the format key=value. " + "For more information, use `labpdfproc --help.`", + ), + ( + ["--user-metadata", "facility=NSLS II", "facility=NSLS III"], + "Please do not specify repeated keys: facility. ", + ), + ( + ["--user-metadata", "wavelength=2"], + "wavelength is a reserved name. Please rerun using a different key name. ", + ), +] + + +@pytest.mark.parametrize("inputs, msg", params6) +def test_load_user_metadata_bad(inputs, msg): + cli_inputs = ["2.5", "data.xy"] + inputs + actual_args = get_args(cli_inputs) + with pytest.raises(ValueError, match=msg[0]): + actual_args = load_user_metadata(actual_args) + + +params_user_info = [ + ([None, None], ["home_username", "home@email.com"]), + (["cli_username", None], ["cli_username", "home@email.com"]), + ([None, "cli@email.com"], ["home_username", "cli@email.com"]), + (["cli_username", "cli@email.com"], ["cli_username", "cli@email.com"]), +] + + +@pytest.mark.parametrize("inputs, expected", params_user_info) +def test_load_user_info(monkeypatch, inputs, expected, user_filesystem): + cwd = Path(user_filesystem) + home_dir = cwd / "home_dir" + monkeypatch.setattr("pathlib.Path.home", lambda _: home_dir) + os.chdir(cwd) + + expected_username, expected_email = expected + cli_inputs = ["2.5", "data.xy", "--username", inputs[0], "--email", inputs[1]] + actual_args = get_args(cli_inputs) + actual_args = load_user_info(actual_args) + assert actual_args.username == expected_username + assert actual_args.email == expected_email + + +def test_load_package_info(mocker): + mocker.patch( + "importlib.metadata.version", + side_effect=lambda package_name: "3.3.0" if package_name == "diffpy.utils" else "1.2.3", + ) + cli_inputs = ["2.5", "data.xy"] + actual_args = get_args(cli_inputs) + actual_args = load_package_info(actual_args) + assert actual_args.package_info == {"diffpy.labpdfproc": "1.2.3", "diffpy.utils": "3.3.0"} + + +def test_load_metadata(mocker, user_filesystem): + cwd = Path(user_filesystem) + home_dir = cwd / "home_dir" + mocker.patch("pathlib.Path.home", lambda _: home_dir) + os.chdir(cwd) + mocker.patch( + "importlib.metadata.version", + side_effect=lambda package_name: "3.3.0" if package_name == "diffpy.utils" else "1.2.3", + ) + cli_inputs = [ + "2.5", + ".", + "--user-metadata", + "key=value", + "--username", + "cli_username", + "--email", + "cli@email.com", + ] + actual_args = get_args(cli_inputs) + actual_args = preprocessing_args(actual_args) + for filepath in actual_args.input_paths: + actual_metadata = load_metadata(actual_args, filepath) + expected_metadata = { + "mud": 2.5, + "input_directory": str(filepath), + "anode_type": "Mo", + "wavelength": 0.71, + "output_directory": str(Path.cwd().resolve()), + "xtype": "tth", + "method": "polynomial_interpolation", + "key": "value", + "username": "cli_username", + "email": "cli@email.com", + "package_info": {"diffpy.labpdfproc": "1.2.3", "diffpy.utils": "3.3.0"}, + } + assert actual_metadata == expected_metadata From 54bc0e2c5f39f5dafafb849fb4f070cfadf38d38 Mon Sep 17 00:00:00 2001 From: yucongalicechen Date: Wed, 25 Sep 2024 18:19:48 -0400 Subject: [PATCH 6/8] zro2_mo.xy, diffpy.labpdfproc.rst, conf.py, index.rst, requirements-dev.txt --- doc/examples/zro2_mo.xy | 5630 ++++++++++++++++++++++++++ doc/source/api/diffpy.labpdfproc.rst | 34 +- doc/source/conf.py | 2 + doc/source/index.rst | 2 +- requirements/requirements-dev.txt | 20 + 5 files changed, 5673 insertions(+), 15 deletions(-) create mode 100644 doc/examples/zro2_mo.xy create mode 100644 requirements/requirements-dev.txt diff --git a/doc/examples/zro2_mo.xy b/doc/examples/zro2_mo.xy new file mode 100644 index 0000000..0da57da --- /dev/null +++ b/doc/examples/zro2_mo.xy @@ -0,0 +1,5630 @@ +2.00009989738464 47.3495377734889 +2.02462468668818 45.9664359001249 +2.04914947599173 43.3738432672084 +2.07367426529527 41.0358802678819 +2.09819905459881 40.3356487755093 +2.12272384390235 38.5503478218157 +2.14724863320589 37.4797459533122 +2.17177342250943 35.9519681517721 +2.19629821181297 34.2766209034924 +2.22082300111651 32.9918986612882 +2.24534779042006 32.0109958682539 +2.2698725797236 30.6163199206359 +2.29439736902714 29.9074078725728 +2.31892215833068 28.6458337788768 +2.34344694763422 27.8761578409797 +2.36797173693776 26.7592596754599 +2.3924965262413 25.7378476225363 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b/doc/source/api/diffpy.labpdfproc.rst index 1bcc98d..4f0a72d 100644 --- a/doc/source/api/diffpy.labpdfproc.rst +++ b/doc/source/api/diffpy.labpdfproc.rst @@ -1,30 +1,36 @@ :tocdepth: -1 -|title| -======= - -.. |title| replace:: diffpy.labpdfproc package +diffpy.labpdfproc package +========================= .. automodule:: diffpy.labpdfproc :members: :undoc-members: :show-inheritance: -Subpackages ------------ - -.. toctree:: - diffpy.labpdfproc.example_package - Submodules ---------- -|module| --------- +diffpy.labpdfproc.functions module +^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + +.. automodule:: diffpy.labpdfproc.functions + :members: + :undoc-members: + :show-inheritance: + +diffpy.labpdfproc.tools module +^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + +.. automodule:: diffpy.labpdfproc.tools + :members: + :undoc-members: + :show-inheritance: -.. |module| replace:: diffpy.labpdfproc.example_submodule module +diffpy.labpdfproc.labpdfprocapp module +^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ -.. automodule:: diffpy.labpdfproc.example_submodule +.. automodule:: diffpy.labpdfproc.labpdfprocapp :members: :undoc-members: :show-inheritance: diff --git a/doc/source/conf.py b/doc/source/conf.py index 8c9095e..688e25c 100644 --- a/doc/source/conf.py +++ b/doc/source/conf.py @@ -18,6 +18,8 @@ from importlib.metadata import version from pathlib import Path +autodoc_mock_imports = ["diffpy.utils", "numpy"] + # If extensions (or modules to document with autodoc) are in another directory, # add these directories to sys.path here. If the directory is relative to the # documentation root, use Path().resolve() to make it absolute, like shown here. diff --git a/doc/source/index.rst b/doc/source/index.rst index 2dfc2c1..7fc14b4 100644 --- a/doc/source/index.rst +++ b/doc/source/index.rst @@ -4,7 +4,7 @@ .. |title| replace:: diffpy.labpdfproc documentation -diffpy.labpdfproc - Tools for processing x-ray powder diffraction data from laboratory sources.. +diffpy.labpdfproc - Tools for processing x-ray powder diffraction data from laboratory sources. | Software version |release|. | Last updated |today|. diff --git a/requirements/requirements-dev.txt b/requirements/requirements-dev.txt new file mode 100644 index 0000000..c601d11 --- /dev/null +++ b/requirements/requirements-dev.txt @@ -0,0 +1,20 @@ +# These are required for developing the package (running the tests, building +# the documentation) but not necessarily required for _using_ it. +black +codecov +coverage +flake8 +isort +nbstripout +pre-commit +pre-commit-hooks +pytest +pytest-mock +sphinx +twine +# These are dependencies of various sphinx extensions for documentation. +ipython +matplotlib +numpydoc +sphinx-copybutton +sphinx_rtd_theme From 5eb41eda5d9e96e6d8bfe1aab7b6c5a4d7823aa6 Mon Sep 17 00:00:00 2001 From: yucongalicechen Date: Wed, 25 Sep 2024 18:23:24 -0400 Subject: [PATCH 7/8] CHANGELOG.rst, pyproject.toml --- CHANGELOG.rst | 17 +++++++++++++++++ pyproject.toml | 3 +-- 2 files changed, 18 insertions(+), 2 deletions(-) diff --git a/CHANGELOG.rst b/CHANGELOG.rst index 2669451..38e396c 100644 --- a/CHANGELOG.rst +++ b/CHANGELOG.rst @@ -3,3 +3,20 @@ Release Notes ============= .. current developments + +0.1.1 +===== + + + +0.1.1 +===== + + + +0.1.0 +===== + + + +Initial release of labPDFproc. Please see README and documentation for details diff --git a/pyproject.toml b/pyproject.toml index 9b85769..baaff34 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -48,8 +48,7 @@ labpdfproc = "diffpy.labpdfproc.labpdfprocapp:main" [tool.setuptools.packages.find] where = ["src"] # list of folders that contain the packages (["."] by default) include = ["*"] # package names should match these glob patterns (["*"] by default) -exclude = [] # exclude packages matching these glob patterns (empty by default) -namespaces = false # to disable scanning PEP 420 namespaces (true by default) +exclude = ["diffpy.labpdfproc.tests*"] # exclude packages matching these glob patterns (empty by default)namespaces = false # to disable scanning PEP 420 namespaces (true by default) [tool.setuptools.dynamic] dependencies = {file = ["requirements/run.txt"]} From e7605f5cd1371ccddc7ee520daa086aa4807bb03 Mon Sep 17 00:00:00 2001 From: yucongalicechen Date: Wed, 25 Sep 2024 18:31:50 -0400 Subject: [PATCH 8/8] fix typo in pyproject.toml --- pyproject.toml | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/pyproject.toml b/pyproject.toml index baaff34..f317f48 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -48,7 +48,8 @@ labpdfproc = "diffpy.labpdfproc.labpdfprocapp:main" [tool.setuptools.packages.find] where = ["src"] # list of folders that contain the packages (["."] by default) include = ["*"] # package names should match these glob patterns (["*"] by default) -exclude = ["diffpy.labpdfproc.tests*"] # exclude packages matching these glob patterns (empty by default)namespaces = false # to disable scanning PEP 420 namespaces (true by default) +exclude = ["diffpy.labpdfproc.tests*"] # exclude packages matching these glob patterns (empty by default) +namespaces = false # to disable scanning PEP 420 namespaces (true by default) [tool.setuptools.dynamic] dependencies = {file = ["requirements/run.txt"]}