diff --git a/.flake8 b/.flake8 new file mode 100644 index 0000000..88077af --- /dev/null +++ b/.flake8 @@ -0,0 +1,13 @@ +# As of now, flake8 does not natively support configuration via pyproject.toml +# https://github.com/microsoft/vscode-flake8/issues/135 +[flake8] +exclude = + .git, + __pycache__, + build, + dist, + docs/source/conf.py +max-line-length = 79 +# Ignore some style 'errors' produced while formatting by 'black' +# https://black.readthedocs.io/en/stable/guides/using_black_with_other_tools.html#labels-why-pycodestyle-warnings +extend-ignore = E203 diff --git a/.pre-commit-config.yaml b/.pre-commit-config.yaml new file mode 100644 index 0000000..0e4a84d --- /dev/null +++ b/.pre-commit-config.yaml @@ -0,0 +1,66 @@ +default_language_version: + python: python3 +ci: + autofix_commit_msg: | + [pre-commit.ci] auto fixes from pre-commit hooks + autofix_prs: true + autoupdate_branch: "pre-commit-autoupdate" + autoupdate_commit_msg: "[pre-commit.ci] pre-commit autoupdate" + autoupdate_schedule: monthly + skip: [no-commit-to-branch] + submodules: false +repos: + - repo: https://github.com/pre-commit/pre-commit-hooks + rev: v4.6.0 + hooks: + - id: check-yaml + - id: end-of-file-fixer + - id: trailing-whitespace + - 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: + - id: black + - repo: https://github.com/pycqa/flake8 + rev: 7.0.0 + hooks: + - id: flake8 + - repo: https://github.com/pycqa/isort + rev: 5.13.2 + hooks: + - id: isort + args: ["--profile", "black"] + - repo: https://github.com/kynan/nbstripout + rev: 0.7.1 + hooks: + - id: nbstripout + - repo: https://github.com/pre-commit/pre-commit-hooks + rev: v4.4.0 + hooks: + - id: no-commit-to-branch + name: Prevent Commit to Main Branch + args: ["--branch", "main"] + stages: [pre-commit] + - repo: https://github.com/codespell-project/codespell + rev: v2.3.0 + hooks: + - id: codespell + additional_dependencies: + - tomli + # prettier - multi formatter for .json, .yml, and .md files + - repo: https://github.com/pre-commit/mirrors-prettier + rev: f12edd9c7be1c20cfa42420fd0e6df71e42b51ea # frozen: v4.0.0-alpha.8 + hooks: + - id: prettier + additional_dependencies: + - "prettier@^3.2.4" + # docformatter - PEP 257 compliant docstring formatter + - repo: https://github.com/s-weigand/docformatter + rev: 5757c5190d95e5449f102ace83df92e7d3b06c6c + hooks: + - id: docformatter + additional_dependencies: [tomli] + args: [--in-place, --config, ./pyproject.toml] diff --git a/diffpy.srxplanar/.codecov.yml b/diffpy.srxplanar/.codecov.yml new file mode 100644 index 0000000..4af5eb2 --- /dev/null +++ b/diffpy.srxplanar/.codecov.yml @@ -0,0 +1,14 @@ +coverage: + status: + project: # more options at https://docs.codecov.com/docs/commit-status + default: + target: auto # use the coverage from the base commit, fail if coverage is lower + threshold: 0% # allow the coverage to drop by + +comment: + layout: " diff, flags, files" + behavior: default + require_changes: false + require_base: false # [true :: must have a base report to post] + require_head: false # [true :: must have a head report to post] + hide_project_coverage: false # [true :: only show coverage on the git diff aka patch coverage] diff --git a/diffpy.srxplanar/.codespell/ignore_lines.txt b/diffpy.srxplanar/.codespell/ignore_lines.txt new file mode 100644 index 0000000..07fa7c8 --- /dev/null +++ b/diffpy.srxplanar/.codespell/ignore_lines.txt @@ -0,0 +1,2 @@ +;; Please include filenames and explanations for each ignored line. +;; See https://docs.openverse.org/meta/codespell.html for docs. diff --git a/diffpy.srxplanar/.codespell/ignore_words.txt b/diffpy.srxplanar/.codespell/ignore_words.txt new file mode 100644 index 0000000..04b4fcf --- /dev/null +++ b/diffpy.srxplanar/.codespell/ignore_words.txt @@ -0,0 +1,8 @@ +;; Please include explanations for each ignored word (lowercase). +;; See https://docs.openverse.org/meta/codespell.html for docs. + +;; abbreviation for "materials" often used in a journal title +mater + +;; Frobenius norm used in np.linalg.norm +fro diff --git a/diffpy.srxplanar/.github/ISSUE_TEMPLATE/bug_feature.md b/diffpy.srxplanar/.github/ISSUE_TEMPLATE/bug_feature.md new file mode 100644 index 0000000..b3454de --- /dev/null +++ b/diffpy.srxplanar/.github/ISSUE_TEMPLATE/bug_feature.md @@ -0,0 +1,16 @@ +--- +name: Bug Report or Feature Request +about: Report a bug or suggest a new feature! +title: "" +labels: "" +assignees: "" +--- + +### Problem + + + +### Proposed solution diff --git a/diffpy.srxplanar/.github/ISSUE_TEMPLATE/release_checklist.md b/diffpy.srxplanar/.github/ISSUE_TEMPLATE/release_checklist.md new file mode 100644 index 0000000..56bcd01 --- /dev/null +++ b/diffpy.srxplanar/.github/ISSUE_TEMPLATE/release_checklist.md @@ -0,0 +1,46 @@ +--- +name: Release +about: Checklist and communication channel for PyPI and GitHub release +title: "Ready for PyPI/GitHub release" +labels: "release" +assignees: "" +--- + +### PyPI/GitHub rc-release preparation checklist: + +- [ ] All PRs/issues attached to the release are merged. +- [ ] All the badges on the README are passing. +- [ ] License information is verified as correct. If you are unsure, please comment below. +- [ ] Locally rendered documentation contains all appropriate pages, including API references (check no modules are + missing), tutorials, and other human-written text is up-to-date with any changes in the code. +- [ ] Installation instructions in the README, documentation, and the website are updated. +- [ ] Successfully run any tutorial examples or do functional testing with the latest Python version. +- [ ] Grammar and writing quality are checked (no typos). +- [ ] Install `pip install build twine`, run `python -m build` and `twine check dist/*` to ensure that the package can be built and is correctly formatted for PyPI release. + +Please tag the maintainer (e.g., @username) in the comment here when you are ready for the PyPI/GitHub release. Include any additional comments necessary, such as version information and details about the pre-release here: + +### PyPI/GitHub full-release preparation checklist: + +- [ ] Create a new conda environment and install the rc from PyPI (`pip install ==??`) +- [ ] License information on PyPI is correct. +- [ ] Docs are deployed successfully to `https:///`. +- [ ] Successfully run all tests, tutorial examples or do functional testing. + +Please let the maintainer know that all checks are done and the package is ready for full release. + +### conda-forge release preparation checklist: + + + +- [ ] Ensure that the full release has appeared on PyPI successfully. +- [ ] New package dependencies listed in `conda.txt` and `tests.txt` are added to `meta.yaml` in the feedstock. +- [ ] Close any open issues on the feedstock. Reach out to the maintainer if you have questions. +- [ ] Tag the maintainer for conda-forge release. + +### Post-release checklist + + + +- [ ] Run tutorial examples and conduct functional testing using the installation guide in the README. Attach screenshots/results as comments. +- [ ] Documentation (README, tutorials, API references, and websites) is deployed without broken links or missing figures. diff --git a/diffpy.srxplanar/.github/PULL_REQUEST_TEMPLATE/pull_request_template.md b/diffpy.srxplanar/.github/PULL_REQUEST_TEMPLATE/pull_request_template.md new file mode 100644 index 0000000..1099d86 --- /dev/null +++ b/diffpy.srxplanar/.github/PULL_REQUEST_TEMPLATE/pull_request_template.md @@ -0,0 +1,15 @@ +### What problem does this PR address? + + + +### What should the reviewer(s) do? + + + + diff --git a/diffpy.srxplanar/.github/workflows/build-wheel-release-upload.yml b/diffpy.srxplanar/.github/workflows/build-wheel-release-upload.yml new file mode 100644 index 0000000..9763d03 --- /dev/null +++ b/diffpy.srxplanar/.github/workflows/build-wheel-release-upload.yml @@ -0,0 +1,18 @@ +name: Release (GitHub/PyPI) and Deploy Docs + +on: + workflow_dispatch: + push: + tags: + - "*" # Trigger on all tags initially, but tag and release privilege are verified in _build-wheel-release-upload.yml + +jobs: + build-release: + uses: scikit-package/release-scripts/.github/workflows/_build-wheel-release-upload.yml@v0 + with: + project: diffpy.srxplanar + c_extension: false + maintainer_GITHUB_username: sbillinge + secrets: + PYPI_TOKEN: ${{ secrets.PYPI_TOKEN }} + PAT_TOKEN: ${{ secrets.PAT_TOKEN }} diff --git a/diffpy.srxplanar/.github/workflows/check-news-item.yml b/diffpy.srxplanar/.github/workflows/check-news-item.yml new file mode 100644 index 0000000..c1588da --- /dev/null +++ b/diffpy.srxplanar/.github/workflows/check-news-item.yml @@ -0,0 +1,12 @@ +name: Check for News + +on: + pull_request_target: + branches: + - main + +jobs: + check-news-item: + uses: scikit-package/release-scripts/.github/workflows/_check-news-item.yml@v0 + with: + project: diffpy.srxplanar diff --git a/diffpy.srxplanar/.github/workflows/matrix-and-codecov-on-merge-to-main.yml b/diffpy.srxplanar/.github/workflows/matrix-and-codecov-on-merge-to-main.yml new file mode 100644 index 0000000..d36ff9f --- /dev/null +++ b/diffpy.srxplanar/.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: + matrix-coverage: + uses: scikit-package/release-scripts/.github/workflows/_matrix-and-codecov-on-merge-to-main.yml@v0 + with: + project: diffpy.srxplanar + c_extension: false + headless: false + secrets: + CODECOV_TOKEN: ${{ secrets.CODECOV_TOKEN }} diff --git a/diffpy.srxplanar/.github/workflows/publish-docs-on-release.yml b/diffpy.srxplanar/.github/workflows/publish-docs-on-release.yml new file mode 100644 index 0000000..625eb6c --- /dev/null +++ b/diffpy.srxplanar/.github/workflows/publish-docs-on-release.yml @@ -0,0 +1,12 @@ +name: Deploy Documentation on Release + +on: + workflow_dispatch: + +jobs: + docs: + uses: scikit-package/release-scripts/.github/workflows/_publish-docs-on-release.yml@v0 + with: + project: diffpy.srxplanar + c_extension: false + headless: false diff --git a/diffpy.srxplanar/.github/workflows/tests-on-pr.yml b/diffpy.srxplanar/.github/workflows/tests-on-pr.yml new file mode 100644 index 0000000..c913ad8 --- /dev/null +++ b/diffpy.srxplanar/.github/workflows/tests-on-pr.yml @@ -0,0 +1,15 @@ +name: Tests on PR + +on: + pull_request: + workflow_dispatch: + +jobs: + tests-on-pr: + uses: scikit-package/release-scripts/.github/workflows/_tests-on-pr.yml@v0 + with: + project: diffpy.srxplanar + c_extension: false + headless: false + secrets: + CODECOV_TOKEN: ${{ secrets.CODECOV_TOKEN }} diff --git a/diffpy.srxplanar/.gitignore b/diffpy.srxplanar/.gitignore new file mode 100644 index 0000000..099e294 --- /dev/null +++ b/diffpy.srxplanar/.gitignore @@ -0,0 +1,93 @@ +# Byte-compiled / optimized / DLL files +__pycache__/ +*.py[cod] +*$py.class + +# C extensions +*.so + +# Distribution / packaging +.Python +env/ +build/ +_build/ +develop-eggs/ +dist/ +downloads/ +eggs/ +.eggs/ +lib/ +lib64/ +parts/ +sdist/ +var/ +venv/ +*.egg-info/ +.installed.cfg +*.egg +bin/ +temp/ +tags/ +errors.err + +# PyInstaller +# Usually these files are written by a python script from a template +# before PyInstaller builds the exe, so as to inject date/other infos into it. +*.manifest +*.spec + +# Installer logs +pip-log.txt +pip-delete-this-directory.txt +MANIFEST + +# Unit test / coverage reports +htmlcov/ +.tox/ +.coverage +.coverage.* +.cache +nosetests.xml +coverage.xml +*,cover +.hypothesis/ + +# Translations +*.mo +*.pot + +# Mr Developer +.mr.developer.cfg +.project +.pydevproject + +# Django stuff: +*.log + +# Sphinx documentation +docs/build/ +docs/source/generated/ + +# pytest +.pytest_cache/ + +# PyBuilder +target/ + +# Editor files +# mac +.DS_Store +*~ + +# vim +*.swp +*.swo + +# pycharm +.idea/ + +# VSCode +.vscode/ + +# Ipython Notebook +.ipynb_checkpoints diff --git a/diffpy.srxplanar/.isort.cfg b/diffpy.srxplanar/.isort.cfg new file mode 100644 index 0000000..86f162b --- /dev/null +++ b/diffpy.srxplanar/.isort.cfg @@ -0,0 +1,5 @@ +[settings] +# Keep import statement below line_length character limit +line_length = 79 +multi_line_output = 3 +include_trailing_comma = True diff --git a/diffpy.srxplanar/.readthedocs.yaml b/diffpy.srxplanar/.readthedocs.yaml new file mode 100644 index 0000000..aaa8889 --- /dev/null +++ b/diffpy.srxplanar/.readthedocs.yaml @@ -0,0 +1,13 @@ +version: 2 + +build: + os: "ubuntu-22.04" + tools: + python: "latest" + +python: + install: + - requirements: requirements/docs.txt + +sphinx: + configuration: docs/source/conf.py diff --git a/diffpy.srxplanar/AUTHORS.rst b/diffpy.srxplanar/AUTHORS.rst new file mode 100644 index 0000000..f3cc3fc --- /dev/null +++ b/diffpy.srxplanar/AUTHORS.rst @@ -0,0 +1,10 @@ +Authors +======= + +Xiahao Yang, Simon Billinge, Billinge Group Members + +Contributors +------------ + +For a list of contributors, visit +https://github.com/diffpy/diffpy.srxplanar/graphs/contributors diff --git a/diffpy.srxplanar/CHANGELOG.rst b/diffpy.srxplanar/CHANGELOG.rst new file mode 100644 index 0000000..f29d3b5 --- /dev/null +++ b/diffpy.srxplanar/CHANGELOG.rst @@ -0,0 +1,5 @@ +============= +Release notes +============= + +.. current developments diff --git a/diffpy.srxplanar/CODE-OF-CONDUCT.rst b/diffpy.srxplanar/CODE-OF-CONDUCT.rst new file mode 100644 index 0000000..e8199ca --- /dev/null +++ b/diffpy.srxplanar/CODE-OF-CONDUCT.rst @@ -0,0 +1,133 @@ +===================================== + Contributor Covenant Code of Conduct +===================================== + +Our Pledge +---------- + +We as members, contributors, and leaders pledge to make participation in our +community a harassment-free experience for everyone, regardless of age, body +size, visible or invisible disability, ethnicity, sex characteristics, gender +identity and expression, level of experience, education, socioeconomic status, +nationality, personal appearance, race, caste, color, religion, or sexual +identity and orientation. + +We pledge to act and interact in ways that contribute to an open, welcoming, +diverse, inclusive, and healthy community. + +Our Standards +------------- + +Examples of behavior that contributes to a positive environment for our +community include: + +* Demonstrating empathy and kindness toward other people +* Being respectful of differing opinions, viewpoints, and experiences +* Giving and gracefully accepting constructive feedback +* Accepting responsibility and apologizing to those affected by our mistakes, + and learning from the experience +* Focusing on what is best not just for us as individuals, but for the overall + community + +Examples of unacceptable behavior include: + +* The use of sexualized language or imagery, and sexual attention or advances of + any kind +* Trolling, insulting or derogatory comments, and personal or political attacks +* Public or private harassment +* Publishing others' private information, such as a physical or email address, + without their explicit permission +* Other conduct which could reasonably be considered inappropriate in a + professional setting + +Enforcement Responsibilities +---------------------------- + +Community leaders are responsible for clarifying and enforcing our standards of +acceptable behavior and will take appropriate and fair corrective action in +response to any behavior that they deem inappropriate, threatening, offensive, +or harmful. + +Community leaders have the right and responsibility to remove, edit, or reject +comments, commits, code, wiki edits, issues, and other contributions that are +not aligned to this Code of Conduct, and will communicate reasons for moderation +decisions when appropriate. + +Scope +----- + +This Code of Conduct applies within all community spaces, and also applies when +an individual is officially representing the community in public spaces. +Examples of representing our community include using an official email address, +posting via an official social media account, or acting as an appointed +representative at an online or offline event. + +Enforcement +----------- + +Instances of abusive, harassing, or otherwise unacceptable behavior may be +reported to the community leaders responsible for enforcement at +sb2896@columbia.edu. All complaints will be reviewed and investigated promptly and fairly. + +All community leaders are obligated to respect the privacy and security of the +reporter of any incident. + +Enforcement Guidelines +---------------------- + +Community leaders will follow these Community Impact Guidelines in determining +the consequences for any action they deem in violation of this Code of Conduct: + +1. Correction +**************** + +**Community Impact**: Use of inappropriate language or other behavior deemed +unprofessional or unwelcome in the community. + +**Consequence**: A private, written warning from community leaders, providing +clarity around the nature of the violation and an explanation of why the +behavior was inappropriate. A public apology may be requested. + +2. Warning +************* + +**Community Impact**: A violation through a single incident or series of +actions. + +**Consequence**: A warning with consequences for continued behavior. No +interaction with the people involved, including unsolicited interaction with +those enforcing the Code of Conduct, for a specified period of time. This +includes avoiding interactions in community spaces as well as external channels +like social media. Violating these terms may lead to a temporary or permanent +ban. + +3. Temporary Ban +****************** + +**Community Impact**: A serious violation of community standards, including +sustained inappropriate behavior. + +**Consequence**: A temporary ban from any sort of interaction or public +communication with the community for a specified period of time. No public or +private interaction with the people involved, including unsolicited interaction +with those enforcing the Code of Conduct, is allowed during this period. +Violating these terms may lead to a permanent ban. + +4. Permanent Ban +****************** + +**Community Impact**: Demonstrating a pattern of violation of community +standards, including sustained inappropriate behavior, harassment of an +individual, or aggression toward or disparagement of classes of individuals. + +**Consequence**: A permanent ban from any sort of public interaction within the +community. + +Attribution +----------- + +This Code of Conduct is adapted from the `Contributor Covenant `_. + +Community Impact Guidelines were inspired by `Mozilla's code of conduct enforcement ladder `_. + +For answers to common questions about this code of conduct, see the `FAQ `_. `Translations are available `_ diff --git a/diffpy.srxplanar/LICENSE.rst b/diffpy.srxplanar/LICENSE.rst new file mode 100644 index 0000000..9cc6a9d --- /dev/null +++ b/diffpy.srxplanar/LICENSE.rst @@ -0,0 +1,29 @@ +BSD 3-Clause License + +Copyright (c) 2025, The Trustees of Columbia University in the City of New York. +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/diffpy.srxplanar/MANIFEST.in b/diffpy.srxplanar/MANIFEST.in new file mode 100644 index 0000000..f1a78ee --- /dev/null +++ b/diffpy.srxplanar/MANIFEST.in @@ -0,0 +1,12 @@ +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/diffpy.srxplanar/README.rst b/diffpy.srxplanar/README.rst new file mode 100644 index 0000000..8434e3b --- /dev/null +++ b/diffpy.srxplanar/README.rst @@ -0,0 +1,137 @@ +|Icon| |title|_ +=============== + +.. |title| replace:: diffpy.srxplanar +.. _title: https://diffpy.github.io/diffpy.srxplanar + +.. |Icon| image:: https://avatars.githubusercontent.com/diffpy + :target: https://diffpy.github.io/diffpy.srxplanar + :height: 100px + +|PyPI| |Forge| |PythonVersion| |PR| + +|CI| |Codecov| |Black| |Tracking| + +.. |Black| image:: https://img.shields.io/badge/code_style-black-black + :target: https://github.com/psf/black + +.. |CI| image:: https://github.com/diffpy/diffpy.srxplanar/actions/workflows/matrix-and-codecov-on-merge-to-main.yml/badge.svg + :target: https://github.com/diffpy/diffpy.srxplanar/actions/workflows/matrix-and-codecov-on-merge-to-main.yml + +.. |Codecov| image:: https://codecov.io/gh/diffpy/diffpy.srxplanar/branch/main/graph/badge.svg + :target: https://codecov.io/gh/diffpy/diffpy.srxplanar + +.. |Forge| image:: https://img.shields.io/conda/vn/conda-forge/diffpy.srxplanar + :target: https://anaconda.org/conda-forge/diffpy.srxplanar + +.. |PR| image:: https://img.shields.io/badge/PR-Welcome-29ab47ff + :target: https://github.com/diffpy/diffpy.srxplanar/pulls + +.. |PyPI| image:: https://img.shields.io/pypi/v/diffpy.srxplanar + :target: https://pypi.org/project/diffpy.srxplanar/ + +.. |PythonVersion| image:: https://img.shields.io/pypi/pyversions/diffpy.srxplanar + :target: https://pypi.org/project/diffpy.srxplanar/ + +.. |Tracking| image:: https://img.shields.io/badge/issue_tracking-github-blue + :target: https://github.com/diffpy/diffpy.srxplanar/issues + +Provides 2D diffraction image integration using non splitting pixel algorithm.. It can estimate and propagate statistic uncertainty of raw counts and integrated intensity. + +* LONGER DESCRIPTION HERE + +For more information about the diffpy.srxplanar library, please consult our `online documentation `_. + +Citation +-------- + +If you use diffpy.srxplanar in a scientific publication, we would like you to cite this package as + + diffpy.srxplanar Package, https://github.com/diffpy/diffpy.srxplanar + +Installation +------------ + +The preferred method is to use `Miniconda Python +`_ +and install from the "conda-forge" channel of Conda packages. + +To add "conda-forge" to the conda channels, run the following in a terminal. :: + + conda config --add channels conda-forge + +We want to install our packages in a suitable conda environment. +The following creates and activates a new environment named ``diffpy.srxplanar_env`` :: + + conda create -n diffpy.srxplanar_env diffpy.srxplanar + conda activate diffpy.srxplanar_env + +The output should print the latest version displayed on the badges above. + +If the above does not work, you can use ``pip`` to download and install the latest release from +`Python Package Index `_. +To install using ``pip`` into your ``diffpy.srxplanar_env`` environment, type :: + + pip install diffpy.srxplanar + +If you prefer to install from sources, after installing the dependencies, obtain the source archive from +`GitHub `_. Once installed, ``cd`` into your ``diffpy.srxplanar`` directory +and run the following :: + + pip install . + +This package also provides command-line utilities. To check the software has been installed correctly, type :: + + diffpy.srxplanar --version + +You can also type the following command to verify the installation. :: + + python -c "import diffpy.srxplanar; print(diffpy.srxplanar.__version__)" + + +To view the basic usage and available commands, type :: + + diffpy.srxplanar -h + +Getting Started +--------------- + +You may consult our `online documentation `_ for tutorials and API references. + +Support and Contribute +---------------------- + +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 `_. + +Feel free to fork the project and contribute. To install diffpy.srxplanar +in a development mode, with its sources being directly used by Python +rather than copied to a package directory, use the following in the root +directory :: + + pip install -e . + +To ensure code quality and to prevent accidental commits into the default branch, please set up the use of our pre-commit +hooks. + +1. Install pre-commit in your working environment by running ``conda install pre-commit``. + +2. Initialize pre-commit (one time only) ``pre-commit install``. + +Thereafter your code will be linted by black and isort and checked against flake8 before you can commit. +If it fails by black or isort, just rerun and it should pass (black and isort will modify the files so should +pass after they are modified). If the flake8 test fails please see the error messages and fix them manually before +trying to commit again. + +Improvements and fixes are always appreciated. + +Before contributing, please read our `Code of Conduct `_. + +Contact +------- + +For more information on diffpy.srxplanar please visit the project `web-page `_ or email Simon Billinge at sb2896@columbia.edu. + +Acknowledgements +---------------- + +``diffpy.srxplanar`` is built and maintained with `scikit-package `_. diff --git a/diffpy.srxplanar/cookiecutter.json b/diffpy.srxplanar/cookiecutter.json new file mode 100644 index 0000000..da557b1 --- /dev/null +++ b/diffpy.srxplanar/cookiecutter.json @@ -0,0 +1,18 @@ +{ + "maintainer_name": "Simon Billinge", + "maintainer_email": "sb2896@columbia.edu", + "maintainer_github_username": "sbillinge", + "contributors": "Xiahao Yang, Simon Billinge, Billinge Group Members", + "license_holders": "The Trustees of Columbia University in the City of New York", + "project_name": "diffpy.srxplanar", + "github_username_or_orgname": "diffpy", + "github_repo_name": "diffpy.srxplanar", + "conda_pypi_package_dist_name": "diffpy.srxplanar", + "package_dir_name": "diffpy.srxplanar", + "project_short_description": "Provides 2D diffraction image integration using non splitting pixel algorithm.. It can estimate and propagate statistic uncertainty of raw counts and integrated intensity.", + "project_keywords": "diffraction, PDF, X-ray, neutron", + "minimum_supported_python_version": "3.11", + "maximum_supported_python_version": "3.13", + "project_needs_c_code_compiled": "No", + "project_has_gui_tests": "No" +} diff --git a/diffpy.srxplanar/docs/Makefile b/diffpy.srxplanar/docs/Makefile new file mode 100644 index 0000000..85739d2 --- /dev/null +++ b/diffpy.srxplanar/docs/Makefile @@ -0,0 +1,194 @@ +# Makefile for Sphinx documentation +# + +# You can set these variables from the command line. +SPHINXOPTS = +SPHINXBUILD = sphinx-build +PAPER = +BUILDDIR = build +BASENAME = $(subst .,,$(subst $() $(),,diffpy.srxplanar)) + +# User-friendly check for sphinx-build +ifeq ($(shell which $(SPHINXBUILD) >/dev/null 2>&1; echo $$?), 1) +$(error The '$(SPHINXBUILD)' command was not found. Make sure you have Sphinx installed, then set the SPHINXBUILD environment variable to point to the full path of the '$(SPHINXBUILD)' executable. Alternatively you can add the directory with the executable to your PATH. If you don't have Sphinx installed, grab it from http://sphinx-doc.org/) +endif + +# Internal variables. +PAPEROPT_a4 = -D latex_paper_size=a4 +PAPEROPT_letter = -D latex_paper_size=letter +ALLSPHINXOPTS = -d $(BUILDDIR)/doctrees $(PAPEROPT_$(PAPER)) $(SPHINXOPTS) source +# the i18n builder cannot share the environment and doctrees with the others +I18NSPHINXOPTS = $(PAPEROPT_$(PAPER)) $(SPHINXOPTS) source + +.PHONY: help clean html dirhtml singlehtml pickle json htmlhelp qthelp devhelp epub latex latexpdf text man changes linkcheck doctest gettext + +help: + @echo "Please use \`make ' where is one of" + @echo " html to make standalone HTML files" + @echo " dirhtml to make HTML files named index.html in directories" + @echo " singlehtml to make a single large HTML file" + @echo " pickle to make pickle files" + @echo " json to make JSON files" + @echo " htmlhelp to make HTML files and a HTML help project" + @echo " qthelp to make HTML files and a qthelp project" + @echo " devhelp to make HTML files and a Devhelp project" + @echo " epub to make an epub" + @echo " latex to make LaTeX files, you can set PAPER=a4 or PAPER=letter" + @echo " latexpdf to make LaTeX files and run them through pdflatex" + @echo " latexpdfja to make LaTeX files and run them through platex/dvipdfmx" + @echo " text to make text files" + @echo " man to make manual pages" + @echo " texinfo to make Texinfo files" + @echo " info to make Texinfo files and run them through makeinfo" + @echo " gettext to make PO message catalogs" + @echo " changes to make an overview of all changed/added/deprecated items" + @echo " xml to make Docutils-native XML files" + @echo " pseudoxml to make pseudoxml-XML files for display purposes" + @echo " linkcheck to check all external links for integrity" + @echo " doctest to run all doctests embedded in the documentation (if enabled)" + +clean: + rm -rf $(BUILDDIR)/* + +html: + $(SPHINXBUILD) -b html $(ALLSPHINXOPTS) $(BUILDDIR)/html + @echo + @echo "Build finished. The HTML pages are in $(BUILDDIR)/html." + +dirhtml: + $(SPHINXBUILD) -b dirhtml $(ALLSPHINXOPTS) $(BUILDDIR)/dirhtml + @echo + @echo "Build finished. The HTML pages are in $(BUILDDIR)/dirhtml." + +singlehtml: + $(SPHINXBUILD) -b singlehtml $(ALLSPHINXOPTS) $(BUILDDIR)/singlehtml + @echo + @echo "Build finished. The HTML page is in $(BUILDDIR)/singlehtml." + +pickle: + $(SPHINXBUILD) -b pickle $(ALLSPHINXOPTS) $(BUILDDIR)/pickle + @echo + @echo "Build finished; now you can process the pickle files." + +json: + $(SPHINXBUILD) -b json $(ALLSPHINXOPTS) $(BUILDDIR)/json + @echo + @echo "Build finished; now you can process the JSON files." + +htmlhelp: + $(SPHINXBUILD) -b htmlhelp $(ALLSPHINXOPTS) $(BUILDDIR)/htmlhelp + @echo + @echo "Build finished; now you can run HTML Help Workshop with the" \ + ".hhp project file in $(BUILDDIR)/htmlhelp." + +qthelp: + $(SPHINXBUILD) -b qthelp $(ALLSPHINXOPTS) $(BUILDDIR)/qthelp + @echo + @echo "Build finished; now you can run "qcollectiongenerator" with the" \ + ".qhcp project file in $(BUILDDIR)/qthelp, like this:" + @echo "# qcollectiongenerator $(BUILDDIR)/qthelp/$(BASENAME).qhcp" + @echo "To view the help file:" + @echo "# assistant -collectionFile $(BUILDDIR)/qthelp/$(BASENAME).qhc" + +devhelp: + $(SPHINXBUILD) -b devhelp $(ALLSPHINXOPTS) $(BUILDDIR)/devhelp + @echo + @echo "Build finished." + @echo "To view the help file:" + @echo "# mkdir -p $$HOME/.local/share/devhelp/$(BASENAME)" + @echo "# ln -s $(BUILDDIR)/devhelp $$HOME/.local/share/devhelp/$(BASENAME)" + @echo "# devhelp" + +epub: + $(SPHINXBUILD) -b epub $(ALLSPHINXOPTS) $(BUILDDIR)/epub + @echo + @echo "Build finished. The epub file is in $(BUILDDIR)/epub." + +latex: + $(SPHINXBUILD) -b latex $(ALLSPHINXOPTS) $(BUILDDIR)/latex + @echo + @echo "Build finished; the LaTeX files are in $(BUILDDIR)/latex." + @echo "Run \`make' in that directory to run these through (pdf)latex" \ + "(use \`make latexpdf' here to do that automatically)." + +latexpdf: + $(SPHINXBUILD) -b latex $(ALLSPHINXOPTS) $(BUILDDIR)/latex + @echo "Running LaTeX files through pdflatex..." + $(MAKE) -C $(BUILDDIR)/latex all-pdf + @echo "pdflatex finished; the PDF files are in $(BUILDDIR)/latex." + +latexpdfja: + $(SPHINXBUILD) -b latex $(ALLSPHINXOPTS) $(BUILDDIR)/latex + @echo "Running LaTeX files through platex and dvipdfmx..." + $(MAKE) -C $(BUILDDIR)/latex all-pdf-ja + @echo "pdflatex finished; the PDF files are in $(BUILDDIR)/latex." + +text: + $(SPHINXBUILD) -b text $(ALLSPHINXOPTS) $(BUILDDIR)/text + @echo + @echo "Build finished. The text files are in $(BUILDDIR)/text." + +man: + $(SPHINXBUILD) -b man $(ALLSPHINXOPTS) $(BUILDDIR)/man + @echo + @echo "Build finished. The manual pages are in $(BUILDDIR)/man." + +texinfo: + $(SPHINXBUILD) -b texinfo $(ALLSPHINXOPTS) $(BUILDDIR)/texinfo + @echo + @echo "Build finished. The Texinfo files are in $(BUILDDIR)/texinfo." + @echo "Run \`make' in that directory to run these through makeinfo" \ + "(use \`make info' here to do that automatically)." + +info: + $(SPHINXBUILD) -b texinfo $(ALLSPHINXOPTS) $(BUILDDIR)/texinfo + @echo "Running Texinfo files through makeinfo..." + make -C $(BUILDDIR)/texinfo info + @echo "makeinfo finished; the Info files are in $(BUILDDIR)/texinfo." + +gettext: + $(SPHINXBUILD) -b gettext $(I18NSPHINXOPTS) $(BUILDDIR)/locale + @echo + @echo "Build finished. The message catalogs are in $(BUILDDIR)/locale." + +changes: + $(SPHINXBUILD) -b changes $(ALLSPHINXOPTS) $(BUILDDIR)/changes + @echo + @echo "The overview file is in $(BUILDDIR)/changes." + +linkcheck: + $(SPHINXBUILD) -b linkcheck $(ALLSPHINXOPTS) $(BUILDDIR)/linkcheck + @echo + @echo "Link check complete; look for any errors in the above output " \ + "or in $(BUILDDIR)/linkcheck/output.txt." + +doctest: + $(SPHINXBUILD) -b doctest $(ALLSPHINXOPTS) $(BUILDDIR)/doctest + @echo "Testing of doctests in the sources finished, look at the " \ + "results in $(BUILDDIR)/doctest/output.txt." + +# Manual publishing to the gh-pages branch + +GITREPOPATH = $(shell cd $(CURDIR) && git rev-parse --git-dir) +GITREMOTE = origin +GITREMOTEURL = $(shell git config --get remote.$(GITREMOTE).url) +GITLASTCOMMIT = $(shell git rev-parse --short HEAD) + +publish: + @test -d build/html || \ + ( echo >&2 "Run 'make html' first!"; false ) + git show-ref --verify --quiet refs/heads/gh-pages || \ + git branch --track gh-pages $(GITREMOTE)/gh-pages + test -d build/gh-pages || \ + git clone -s -b gh-pages $(GITREPOPATH) build/gh-pages + cd build/gh-pages && \ + git pull $(GITREMOTEURL) gh-pages + rsync -acv --delete --exclude=.git --exclude=.rsync-exclude \ + --exclude-from=build/gh-pages/.rsync-exclude \ + --link-dest=$(CURDIR)/build/html build/html/ build/gh-pages/ + cd build/gh-pages && \ + git add --all . && \ + git diff --cached --quiet || \ + git commit -m "Sync with the source at $(GITLASTCOMMIT)." + cd build/gh-pages && \ + git push origin gh-pages diff --git a/diffpy.srxplanar/docs/make.bat b/diffpy.srxplanar/docs/make.bat new file mode 100644 index 0000000..ac53d5b --- /dev/null +++ b/diffpy.srxplanar/docs/make.bat @@ -0,0 +1,36 @@ +@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/diffpy.srxplanar/docs/source/_static/.placeholder b/diffpy.srxplanar/docs/source/_static/.placeholder new file mode 100644 index 0000000..e69de29 diff --git a/diffpy.srxplanar/docs/source/api/diffpy.srxplanar.example_package.rst b/diffpy.srxplanar/docs/source/api/diffpy.srxplanar.example_package.rst new file mode 100644 index 0000000..b3575fc --- /dev/null +++ b/diffpy.srxplanar/docs/source/api/diffpy.srxplanar.example_package.rst @@ -0,0 +1,31 @@ +.. _example_package documentation: + +|title| +======= + +.. |title| replace:: diffpy.srxplanar.example_package package + +.. automodule:: diffpy.srxplanar.example_package + :members: + :undoc-members: + :show-inheritance: + +|foo| +----- + +.. |foo| replace:: diffpy.srxplanar.example_package.foo module + +.. automodule:: diffpy.srxplanar.example_package.foo + :members: + :undoc-members: + :show-inheritance: + +|bar| +----- + +.. |bar| replace:: diffpy.srxplanar.example_package.bar module + +.. automodule:: diffpy.srxplanar.example_package.foo + :members: + :undoc-members: + :show-inheritance: diff --git a/diffpy.srxplanar/docs/source/api/diffpy.srxplanar.rst b/diffpy.srxplanar/docs/source/api/diffpy.srxplanar.rst new file mode 100644 index 0000000..95550df --- /dev/null +++ b/diffpy.srxplanar/docs/source/api/diffpy.srxplanar.rst @@ -0,0 +1,30 @@ +:tocdepth: -1 + +|title| +======= + +.. |title| replace:: diffpy.srxplanar package + +.. automodule:: diffpy.srxplanar + :members: + :undoc-members: + :show-inheritance: + +Subpackages +----------- + +.. toctree:: + diffpy.srxplanar.example_package + +Submodules +---------- + +|module| +-------- + +.. |module| replace:: diffpy.srxplanar.example_submodule module + +.. automodule:: diffpy.srxplanar.example_submodule + :members: + :undoc-members: + :show-inheritance: diff --git a/diffpy.srxplanar/docs/source/conf.py b/diffpy.srxplanar/docs/source/conf.py new file mode 100644 index 0000000..eb3d7dc --- /dev/null +++ b/diffpy.srxplanar/docs/source/conf.py @@ -0,0 +1,322 @@ +#!/usr/bin/env python +# -*- coding: utf-8 -*- +# +# diffpy.srxplanar documentation build configuration file, created by # noqa: E501 +# sphinx-quickstart on Thu Jan 30 15:49:41 2014. +# +# This file is execfile()d with the current directory set to its +# containing dir. +# +# Note that not all possible configuration values are present in this +# autogenerated file. +# +# All configuration values have a default; values that are commented out +# serve to show the default. + +import sys +import time +from importlib.metadata import version +from pathlib import Path + +# Attempt to import the version dynamically from GitHub tag. +try: + fullversion = version("diffpy.srxplanar") +except Exception: + fullversion = "No version found. The correct version will appear in the released version." # noqa: E501 + +# 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. # noqa: E501 +# sys.path.insert(0, str(Path(".").resolve())) +sys.path.insert(0, str(Path("../..").resolve())) +sys.path.insert(0, str(Path("../../src").resolve())) + +# abbreviations +ab_authors = "Xiahao Yang, Simon Billinge, Billinge Group Members" + +# -- General configuration ------------------------------------------------ + +# If your documentation needs a minimal Sphinx version, state it here. +# needs_sphinx = '1.0' + +# Add any Sphinx extension module names here, as strings. They can be +# extensions coming with Sphinx (named 'sphinx.ext.*') or your custom +# ones. +extensions = [ + "sphinx.ext.autodoc", + "sphinx.ext.napoleon", + "sphinx.ext.todo", + "sphinx.ext.viewcode", + "sphinx.ext.intersphinx", + "sphinx_rtd_theme", + "sphinx_copybutton", + "m2r", +] + +# Add any paths that contain templates here, relative to this directory. +templates_path = ["_templates"] + +# The suffix(es) of source filenames. +# You can specify multiple suffix as a list of string: +# +source_suffix = [".rst", ".md"] + +# The encoding of source files. +# source_encoding = 'utf-8-sig' + +# The master toctree document. +master_doc = "index" + +# General information about the project. +project = "diffpy.srxplanar" +copyright = "%Y, The Trustees of Columbia University in the City of New York" + +# The version info for the project you're documenting, acts as replacement for +# |version| and |release|, also used in various other places throughout the +# built documents. + +# The short X.Y version. +version = "".join(fullversion.split(".post")[:1]) +# The full version, including alpha/beta/rc tags. +release = fullversion + +# The language for content autogenerated by Sphinx. Refer to documentation +# for a list of supported languages. +# language = None + +# There are two options for replacing |today|: either, you set today to some +# non-false value, then it is used: +# today = '' +today = time.strftime("%B %d, %Y", time.localtime()) +year = today.split()[-1] +# Else, today_fmt is used as the format for a strftime call. +# today_fmt = '%B %d, %Y' +# substitute YEAR in the copyright string +copyright = copyright.replace("%Y", year) + +# For sphinx_copybutton extension. +# Do not copy "$" for shell commands in code-blocks. +copybutton_prompt_text = r"^\$ " +copybutton_prompt_is_regexp = True + +# List of patterns, relative to source directory, that match files and +# directories to ignore when looking for source files. +exclude_patterns = ["build"] + +# The reST default role (used for this markup: `text`) to use for all +# documents. +# default_role = None + +# If true, '()' will be appended to :func: etc. cross-reference text. +# add_function_parentheses = True + +# If true, the current module name will be prepended to all description +# unit titles (such as .. function::). +# add_module_names = True + +# If true, sectionauthor and moduleauthor directives will be shown in the +# output. They are ignored by default. +# show_authors = False + +# The name of the Pygments (syntax highlighting) style to use. +pygments_style = "sphinx" + +# A list of ignored prefixes for module index sorting. +modindex_common_prefix = ["diffpy.srxplanar"] + +# Display all warnings for missing links. +nitpicky = True + +# -- Options for HTML output ---------------------------------------------- + +# The theme to use for HTML and HTML Help pages. See the documentation for +# a list of builtin themes. +# +html_theme = "sphinx_rtd_theme" + +html_context = { + "display_github": True, + "github_user": "diffpy", + "github_repo": "diffpy.srxplanar", + "github_version": "main", + "conf_py_path": "/docs/source/", +} + +# Theme options are theme-specific and customize the look and feel of a theme +# further. For a list of options available for each theme, see the +# documentation. +# +html_theme_options = { + "navigation_with_keys": "true", +} + +# Add any paths that contain custom themes here, relative to this directory. +# html_theme_path = [] + +# The name for this set of Sphinx documents. If None, it defaults to +# " v documentation". +# html_title = None + +# A shorter title for the navigation bar. Default is the same as html_title. +# html_short_title = None + +# The name of an image file (relative to this directory) to place at the top +# of the sidebar. +# html_logo = None + +# The name of an image file (within the static path) to use as favicon of the +# docs. This file should be a Windows icon file (.ico) being 16x16 or 32x32 +# pixels large. +# html_favicon = None + +# Add any paths that contain custom static files (such as style sheets) here, +# relative to this directory. They are copied after the builtin static files, +# so a file named "default.css" will overwrite the builtin "default.css". +# html_static_path = ['_static'] + +# Add any extra paths that contain custom files (such as robots.txt or +# .htaccess) here, relative to this directory. These files are copied +# directly to the root of the documentation. +# html_extra_path = [] + +# If not '', a 'Last updated on:' timestamp is inserted at every page bottom, +# using the given strftime format. +# html_last_updated_fmt = '%b %d, %Y' + +# If true, SmartyPants will be used to convert quotes and dashes to +# typographically correct entities. +# html_use_smartypants = True + +# Custom sidebar templates, maps document names to template names. +# html_sidebars = {} + +# Additional templates that should be rendered to pages, maps page names to +# template names. +# html_additional_pages = {} + +# If false, no module index is generated. +# html_domain_indices = True + +# If false, no index is generated. +# html_use_index = True + +# If true, the index is split into individual pages for each letter. +# html_split_index = False + +# If true, links to the reST sources are added to the pages. +# html_show_sourcelink = True + +# If true, "Created using Sphinx" is shown in the HTML footer. Default is True. +# html_show_sphinx = True + +# If true, "(C) Copyright ..." is shown in the HTML footer. Default is True. +# html_show_copyright = True + +# If true, an OpenSearch description file will be output, and all pages will +# contain a tag referring to it. The value of this option must be the +# base URL from which the finished HTML is served. +# html_use_opensearch = '' + +# This is the file name suffix for HTML files (e.g. ".xhtml"). +# html_file_suffix = None + +# Output file base name for HTML help builder. +basename = "diffpy.srxplanar".replace(" ", "").replace(".", "") +htmlhelp_basename = basename + "doc" + + +# -- Options for LaTeX output --------------------------------------------- + +latex_elements = { + # The paper size ('letterpaper' or 'a4paper'). + # 'papersize': 'letterpaper', + # The font size ('10pt', '11pt' or '12pt'). + # 'pointsize': '10pt', + # Additional stuff for the LaTeX preamble. + # 'preamble': '', +} + +# Grouping the document tree into LaTeX files. List of tuples +# (source start file, target name, title, +# author, documentclass [howto, manual, or own class]). +latex_documents = [ + ( + "index", + "diffpy.srxplanar.tex", + "diffpy.srxplanar Documentation", + ab_authors, + "manual", + ), +] + +# The name of an image file (relative to this directory) to place at the top of +# the title page. +# latex_logo = None + +# For "manual" documents, if this is true, then toplevel headings are parts, +# not chapters. +# latex_use_parts = False + +# If true, show page references after internal links. +# latex_show_pagerefs = False + +# If true, show URL addresses after external links. +# latex_show_urls = False + +# Documents to append as an appendix to all manuals. +# latex_appendices = [] + +# If false, no module index is generated. +# latex_domain_indices = True + + +# -- Options for manual page output --------------------------------------- + +# One entry per manual page. List of tuples +# (source start file, name, description, authors, manual section). +man_pages = [ + ( + "index", + "diffpy.srxplanar", + "diffpy.srxplanar Documentation", + ab_authors, + 1, + ) +] + +# If true, show URL addresses after external links. +# man_show_urls = False + + +# -- Options for Texinfo output ------------------------------------------- + +# Grouping the document tree into Texinfo files. List of tuples +# (source start file, target name, title, author, +# dir menu entry, description, category) +texinfo_documents = [ + ( + "index", + "diffpy.srxplanar", + "diffpy.srxplanar Documentation", + ab_authors, + "diffpy.srxplanar", + "One line description of project.", + "Miscellaneous", + ), +] + +# Documents to append as an appendix to all manuals. +# texinfo_appendices = [] + +# If false, no module index is generated. +# texinfo_domain_indices = True + +# How to display URL addresses: 'footnote', 'no', or 'inline'. +# texinfo_show_urls = 'footnote' + +# If true, do not generate a @detailmenu in the "Top" node's menu. +# texinfo_no_detailmenu = False + + +# Example configuration for intersphinx: refer to the Python standard library. +# intersphinx_mapping = {'http://docs.python.org/': None} diff --git a/diffpy.srxplanar/docs/source/getting-started.rst b/diffpy.srxplanar/docs/source/getting-started.rst new file mode 100644 index 0000000..3f47908 --- /dev/null +++ b/diffpy.srxplanar/docs/source/getting-started.rst @@ -0,0 +1,79 @@ +:tocdepth: -1 + +.. index:: getting-started + +.. _getting-started: + +================ +Getting started +================ + +Here are some example templates provided to help you get started with writing your documentation. You can use these templates to create your own documentation. + +Reuse ``.rst`` files across multiple pages +------------------------------------------ + +Here is how you can reuse a reusable block of ``.rst`` files across multiple pages: + +.. include:: snippets/example-table.rst + +.. warning:: + + Ensure that the ``.rst`` file you are including is not too long. If it is too long, it may be better to split it into multiple files and include them separately. + +Refer to a specific section in the documentation +------------------------------------------------ + +You can use the ``ref`` tag to refer to a specific section in the documentation. For example, you can refer to the section below using the ``:ref:`` tag as shown :ref:`here `. + +.. note:: + + Please check the raw ``.rst`` file of this page to see the exact use of the ``:ref:`` tag. + +Embed your code snippets in the documentation +--------------------------------------------- + +Here is how you can write a block of code in the documentation. You can use the ``code-block`` directive to write a block of code in the documentation. For example, you can write a block of code as shown below: + +.. code-block:: bash + + # Create a new environment, without build dependencies (pure Python package) + conda create -n -env python=3.13 \ + --file requirements/tests.txt \ + --file requirements/conda.txt + + # Create a new environment, with build dependencies (non-pure Python package) + conda create -n -env python=3.13 \ + --file requirements/tests.txt \ + --file requirements/conda.txt \ + --file requirements/build.txt + + # Activate the environment + conda activate _env + + # Install your package locally + # `--no-deps` to NOT install packages again from `requirements.pip.txt` + pip install -e . --no-deps + + # Run pytest locally + pytest + + # ... run example tutorials + +.. _attach-image: + +Attach an image to the documentation +------------------------------------ + +Here is how you attach an image to the documentation. The ``/docs/source/img/scikit-package-logo-text.png`` example image is provided in the template. + +.. image:: ./img/scikit-package-logo-text.png + :alt: codecov-in-pr-comment + :width: 400px + :align: center + + +Other useful directives +----------------------- + +Here is how you can do menu selection :menuselection:`Admin --> Settings` and display labels for buttons like :guilabel:`Privacy level`. diff --git a/diffpy.srxplanar/docs/source/img/scikit-package-logo-text.png b/diffpy.srxplanar/docs/source/img/scikit-package-logo-text.png new file mode 100644 index 0000000..823178d Binary files /dev/null and b/diffpy.srxplanar/docs/source/img/scikit-package-logo-text.png differ diff --git a/diffpy.srxplanar/docs/source/index.rst b/diffpy.srxplanar/docs/source/index.rst new file mode 100644 index 0000000..26b3c6e --- /dev/null +++ b/diffpy.srxplanar/docs/source/index.rst @@ -0,0 +1,56 @@ +####### +|title| +####### + +.. |title| replace:: diffpy.srxplanar documentation + +``diffpy.srxplanar`` - Provides 2D diffraction image integration using non splitting pixel algorithm.. It can estimate and propagate statistic uncertainty of raw counts and integrated intensity. + +| Software version |release| +| Last updated |today|. + +=============== +Getting started +=============== + +Welcome to the ``diffpy.srxplanar`` documentation! + +To get started, please visit the :ref:`Getting started ` page. + +======= +Authors +======= + +``diffpy.srxplanar`` is developed by Xiahao Yang, Simon Billinge, Billinge Group Members. The maintainer for this project is Simon Billinge. For a detailed list of contributors see +https://github.com/diffpy/diffpy.srxplanar/graphs/contributors. + +============ +Installation +============ + +See the `README `_ +file included with the distribution. + +================ +Acknowledgements +================ + +``diffpy.srxplanar`` is built and maintained with `scikit-package `_. + +================= +Table of contents +================= +.. toctree:: + :maxdepth: 2 + + getting-started + Package API + release + license + +======= +Indices +======= + +* :ref:`genindex` +* :ref:`search` diff --git a/diffpy.srxplanar/docs/source/license.rst b/diffpy.srxplanar/docs/source/license.rst new file mode 100644 index 0000000..5e751f7 --- /dev/null +++ b/diffpy.srxplanar/docs/source/license.rst @@ -0,0 +1,38 @@ +:tocdepth: -1 + +.. index:: license + +License +####### + +OPEN SOURCE LICENSE AGREEMENT +============================= +BSD 3-Clause License + +Copyright (c) 2025, The Trustees of Columbia University in the City of New York. +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/diffpy.srxplanar/docs/source/release.rst b/diffpy.srxplanar/docs/source/release.rst new file mode 100644 index 0000000..27cd0cc --- /dev/null +++ b/diffpy.srxplanar/docs/source/release.rst @@ -0,0 +1,5 @@ +:tocdepth: -1 + +.. index:: release notes + +.. include:: ../../CHANGELOG.rst diff --git a/diffpy.srxplanar/docs/source/snippets/example-table.rst b/diffpy.srxplanar/docs/source/snippets/example-table.rst new file mode 100644 index 0000000..7c4c11d --- /dev/null +++ b/diffpy.srxplanar/docs/source/snippets/example-table.rst @@ -0,0 +1,28 @@ +.. list-table:: 5 levels of reusing/sharing code + :widths: 5 15 40 40 + :header-rows: 1 + + * - Level + - Name + - Scope + - How to setup + * - 1 + - ``function`` + - Reuse code in the single file. + - See Level 1 tutorial + * - 2 + - ``module`` + - Reuse code across files. + - See Level 2 tutorial + * - 3 + - ``workspace`` + - Reuse code across project folders. + - ``package create workspace`` + * - 4 + - ``system`` + - Reuse code across any files in the computer. + - ``package create system`` + * - 5 + - ``public`` + - Share code as publicly installable package. + - ``package create public`` diff --git a/diffpy.srxplanar/news/TEMPLATE.rst b/diffpy.srxplanar/news/TEMPLATE.rst new file mode 100644 index 0000000..790d30b --- /dev/null +++ b/diffpy.srxplanar/news/TEMPLATE.rst @@ -0,0 +1,23 @@ +**Added:** + +* + +**Changed:** + +* + +**Deprecated:** + +* + +**Removed:** + +* + +**Fixed:** + +* + +**Security:** + +* diff --git a/diffpy.srxplanar/pyproject.toml b/diffpy.srxplanar/pyproject.toml new file mode 100644 index 0000000..3772119 --- /dev/null +++ b/diffpy.srxplanar/pyproject.toml @@ -0,0 +1,88 @@ +[build-system] +requires = ["setuptools>=62.0", "setuptools-git-versioning>=2.0"] +build-backend = "setuptools.build_meta" + +[project] +name = "diffpy.srxplanar" +dynamic=['version', 'dependencies'] +authors = [ + { name="Simon Billinge", email="sb2896@columbia.edu" }, +] +maintainers = [ + { name="Simon Billinge", email="sb2896@columbia.edu" }, +] +description = "Provides 2D diffraction image integration using non splitting pixel algorithm.. It can estimate and propagate statistic uncertainty of raw counts and integrated intensity." +keywords = ['diffraction', 'PDF', 'X-ray', 'neutron'] +readme = "README.rst" +requires-python = ">=3.11, <3.14" +classifiers = [ + 'Development Status :: 5 - Production/Stable', + 'Environment :: Console', + 'Intended Audience :: Developers', + 'Intended Audience :: Science/Research', + 'License :: OSI Approved :: BSD License', + 'Operating System :: MacOS :: MacOS X', + 'Operating System :: Microsoft :: Windows', + 'Operating System :: POSIX', + 'Operating System :: Unix', + 'Programming Language :: Python :: 3.11', + 'Programming Language :: Python :: 3.12', + 'Programming Language :: Python :: 3.13', + 'Topic :: Scientific/Engineering :: Physics', + 'Topic :: Scientific/Engineering :: Chemistry', +] + +[project.urls] +Homepage = "https://github.com/diffpy/diffpy.srxplanar/" +Issues = "https://github.com/diffpy/diffpy.srxplanar/issues/" + +[tool.setuptools-git-versioning] +enabled = true +template = "{tag}" +dev_template = "{tag}" +dirty_template = "{tag}" + +[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) + +[project.scripts] +diffpy-srxplanar = "diffpy.srxplanar.app:main" + +[tool.setuptools.dynamic] +dependencies = {file = ["requirements/pip.txt"]} + +[tool.codespell] +exclude-file = ".codespell/ignore_lines.txt" +ignore-words = ".codespell/ignore_words.txt" +skip = "*.cif,*.dat" + +[tool.docformatter] +recursive = true +wrap-summaries = 72 +wrap-descriptions = 72 + +[tool.black] +line-length = 79 +include = '\.pyi?$' +exclude = ''' +/( + \.git + | \.hg + | \.mypy_cache + | \.tox + | \.venv + | \.rst + | \.txt + | _build + | buck-out + | build + | dist + + # The following are specific to Black, you probably don't want those. + | blib2to3 + | tests/data +)/ +''' diff --git a/diffpy.srxplanar/requirements/build.txt b/diffpy.srxplanar/requirements/build.txt new file mode 100644 index 0000000..e69de29 diff --git a/diffpy.srxplanar/requirements/conda.txt b/diffpy.srxplanar/requirements/conda.txt new file mode 100644 index 0000000..24ce15a --- /dev/null +++ b/diffpy.srxplanar/requirements/conda.txt @@ -0,0 +1 @@ +numpy diff --git a/diffpy.srxplanar/requirements/docs.txt b/diffpy.srxplanar/requirements/docs.txt new file mode 100644 index 0000000..5f34c6e --- /dev/null +++ b/diffpy.srxplanar/requirements/docs.txt @@ -0,0 +1,5 @@ +sphinx +sphinx_rtd_theme +sphinx-copybutton +doctr +m2r diff --git a/diffpy.srxplanar/requirements/pip.txt b/diffpy.srxplanar/requirements/pip.txt new file mode 100644 index 0000000..24ce15a --- /dev/null +++ b/diffpy.srxplanar/requirements/pip.txt @@ -0,0 +1 @@ +numpy diff --git a/diffpy.srxplanar/requirements/tests.txt b/diffpy.srxplanar/requirements/tests.txt new file mode 100644 index 0000000..a727786 --- /dev/null +++ b/diffpy.srxplanar/requirements/tests.txt @@ -0,0 +1,6 @@ +flake8 +pytest +codecov +coverage +pytest-cov +pytest-env diff --git a/diffpy.srxplanar/src/diffpy/__init__.py b/diffpy.srxplanar/src/diffpy/__init__.py new file mode 100644 index 0000000..2e40e24 --- /dev/null +++ b/diffpy.srxplanar/src/diffpy/__init__.py @@ -0,0 +1,14 @@ +#!/usr/bin/env python +############################################################################## +# +# (c) 2025 The Trustees of Columbia University in the City of New York. +# All rights reserved. +# +# File coded by: Billinge Group members and community contributors. +# +# See GitHub contributions for a more detailed list of contributors. +# https://github.com/diffpy/diffpy.srxplanar/graphs/contributors +# +# See LICENSE.rst for license information. +# +############################################################################## diff --git a/diffpy.srxplanar/src/diffpy/srxplanar/__init__.py b/diffpy.srxplanar/src/diffpy/srxplanar/__init__.py new file mode 100644 index 0000000..4960b2b --- /dev/null +++ b/diffpy.srxplanar/src/diffpy/srxplanar/__init__.py @@ -0,0 +1,23 @@ +#!/usr/bin/env python +############################################################################## +# +# (c) 2025 The Trustees of Columbia University in the City of New York. +# All rights reserved. +# +# File coded by: Xiahao Yang, Simon Billinge, Billinge Group Members. +# +# See GitHub contributions for a more detailed list of contributors. +# https://github.com/diffpy/diffpy.srxplanar/graphs/contributors +# +# See LICENSE.rst for license information. +# +############################################################################## +"""Provides 2D diffraction image integration using non splitting pixel algorithm.. It can estimate and propagate statistic uncertainty of raw counts and integrated intensity.""" + +# package version +from diffpy.srxplanar.version import __version__ # noqa + +# silence the pyflakes syntax checker +assert __version__ or True + +# End of file diff --git a/diffpy.srxplanar/src/diffpy/srxplanar/functions.py b/diffpy.srxplanar/src/diffpy/srxplanar/functions.py new file mode 100644 index 0000000..e7e2c8e --- /dev/null +++ b/diffpy.srxplanar/src/diffpy/srxplanar/functions.py @@ -0,0 +1,31 @@ +import numpy as np + + +def dot_product(a, b): + """Compute the dot product of two vectors of any size. + + Ensure that the inputs, a and b, are of the same size. + The supported types are "array_like" objects, which can + be converted to a NumPy array. Examples include lists and tuples. + + Parameters + ---------- + a : array_like + The first input vector. + b : array_like + The second input vector. + + Returns + ------- + float + The dot product of the two vectors. + + Examples + -------- + Compute the dot product of two lists: + >>> a = [1, 2, 3] + >>> b = [4, 5, 6] + >>> dot_product(a, b) + 32.0 + """ + return float(np.dot(a, b)) diff --git a/diffpy.srxplanar/src/diffpy/srxplanar/srxplanar_app.py b/diffpy.srxplanar/src/diffpy/srxplanar/srxplanar_app.py new file mode 100644 index 0000000..abf82b5 --- /dev/null +++ b/diffpy.srxplanar/src/diffpy/srxplanar/srxplanar_app.py @@ -0,0 +1,33 @@ +import argparse + +from diffpy.srxplanar.version import __version__ # noqa + + +def main(): + parser = argparse.ArgumentParser( + prog="diffpy.srxplanar", + description=( + "Provides 2D diffraction image integration using non splitting pixel algorithm.. It can estimate and propagate statistic uncertainty of raw counts and integrated intensity.\n\n" + "For more information, visit: " + "https://github.com/diffpy/diffpy.srxplanar/" + ), + formatter_class=argparse.RawDescriptionHelpFormatter, + ) + + parser.add_argument( + "--version", + action="store_true", + help="Show the program's version number and exit", + ) + + args = parser.parse_args() + + if args.version: + print(f"diffpy.srxplanar {__version__}") + else: + # Default behavior when no arguments are given + parser.print_help() + + +if __name__ == "__main__": + main() diff --git a/diffpy.srxplanar/src/diffpy/srxplanar/version.py b/diffpy.srxplanar/src/diffpy/srxplanar/version.py new file mode 100644 index 0000000..a242635 --- /dev/null +++ b/diffpy.srxplanar/src/diffpy/srxplanar/version.py @@ -0,0 +1,26 @@ +#!/usr/bin/env python +############################################################################## +# +# (c) 2025 The Trustees of Columbia University in the City of New York. +# All rights reserved. +# +# File coded by: Xiahao Yang, Simon Billinge, Billinge Group Members. +# +# See GitHub contributions for a more detailed list of contributors. +# https://github.com/diffpy/diffpy.srxplanar/graphs/contributors # noqa: E501 +# +# See LICENSE.rst for license information. +# +############################################################################## +"""Definition of __version__.""" + +# We do not use the other three variables, but can be added back if needed. +# __all__ = ["__date__", "__git_commit__", "__timestamp__", "__version__"] + +# obtain version information +from importlib.metadata import PackageNotFoundError, version + +try: + __version__ = version("diffpy.srxplanar") +except PackageNotFoundError: + __version__ = "unknown" diff --git a/diffpy.srxplanar/tests/conftest.py b/diffpy.srxplanar/tests/conftest.py new file mode 100644 index 0000000..e3b6313 --- /dev/null +++ b/diffpy.srxplanar/tests/conftest.py @@ -0,0 +1,19 @@ +import json +from pathlib import Path + +import pytest + + +@pytest.fixture +def user_filesystem(tmp_path): + base_dir = Path(tmp_path) + 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) + + home_config_data = {"username": "home_username", "email": "home@email.com"} + with open(home_dir / "diffpyconfig.json", "w") as f: + json.dump(home_config_data, f) + + yield tmp_path diff --git a/diffpy.srxplanar/tests/test_functions.py b/diffpy.srxplanar/tests/test_functions.py new file mode 100644 index 0000000..d69a1c4 --- /dev/null +++ b/diffpy.srxplanar/tests/test_functions.py @@ -0,0 +1,40 @@ +import numpy as np +import pytest + +from diffpy.srxplanar import functions # noqa + + +def test_dot_product_2D_list(): + a = [1, 2] + b = [3, 4] + expected = 11.0 + actual = functions.dot_product(a, b) + assert actual == expected + + +def test_dot_product_3D_list(): + a = [1, 2, 3] + b = [4, 5, 6] + expected = 32.0 + actual = functions.dot_product(a, b) + assert actual == expected + + +@pytest.mark.parametrize( + "a, b, expected", + [ + # Test whether the dot product function works with 2D and 3D vectors + # C1: lists, expect correct float output + ([1, 2], [3, 4], 11.0), + ([1, 2, 3], [4, 5, 6], 32.0), + # C2: tuples, expect correct float output + ((1, 2), (3, 4), 11.0), + ((1, 2, 3), (4, 5, 6), 32.0), + # C3: numpy arrays, expect correct float output + (np.array([1, 2]), np.array([3, 4]), 11.0), + (np.array([1, 2, 3]), np.array([4, 5, 6]), 32.0), + ], +) +def test_dot_product(a, b, expected): + actual = functions.dot_product(a, b) + assert actual == expected diff --git a/diffpy.srxplanar/tests/test_version.py b/diffpy.srxplanar/tests/test_version.py new file mode 100644 index 0000000..dbd2697 --- /dev/null +++ b/diffpy.srxplanar/tests/test_version.py @@ -0,0 +1,10 @@ +"""Unit tests for __version__.py.""" + +import diffpy.srxplanar # noqa + + +def test_package_version(): + """Ensure the package version is defined and not set to the initial + placeholder.""" + assert hasattr(diffpy.srxplanar, "__version__") + assert diffpy.srxplanar.__version__ != "0.0.0"