From a854f170d100f8580e716d6db676dc04b4be538e Mon Sep 17 00:00:00 2001 From: Sam Dareska <37879103+samwaseda@users.noreply.github.com> Date: Fri, 2 Aug 2024 20:05:24 +0200 Subject: [PATCH] Initial commit --- .binder/environment.yml | 4 + .binder/postBuild | 29 + .ci_support/environment.yml | 5 + .ci_support/exclude | 0 .coveragerc | 5 + .gitattributes | 1 + .github/ISSUE_TEMPLATE/bug_report.md | 32 + .github/ISSUE_TEMPLATE/feature_request.md | 20 + .github/PULL_REQUEST_TEMPLATE/bug_fix.md | 24 + .github/PULL_REQUEST_TEMPLATE/new_feature.md | 24 + .github/dependabot.yml | 8 + .github/stale.yml | 58 ++ .github/workflows/daily.yml | 12 + .github/workflows/dependabot-pr.yml | 10 + .github/workflows/pr-labeled.yml | 12 + .github/workflows/pr-target-opened.yml | 12 + .github/workflows/preview-release.yml | 18 + .github/workflows/push-pull.yml | 13 + .github/workflows/weekly.yml | 12 + .gitignore | 12 + .gitpod | 3 + .readthedocs.yml | 30 + CODE_OF_CONDUCT.md | 76 ++ CONTRIBUTING.rst | 477 ++++++++++++ LICENSE | 29 + MANIFEST.in | 1 + docs/README.md | 112 +++ docs/__init__.py | 0 docs/_static/pyiron-logo-dark.png | Bin 0 -> 46810 bytes docs/_static/pyiron-logo.png | Bin 0 -> 66292 bytes docs/_static/pyiron_logo.ico | Bin 0 -> 21238 bytes docs/conf.py | 327 +++++++++ docs/environment.yml | 10 + docs/index.rst | 12 + docs/source/examples.rst | 11 + docs/source/indices.rst | 12 + notebooks/example.ipynb | 48 ++ pyiron_module_template/__init__.py | 3 + pyiron_module_template/_version.py | 716 +++++++++++++++++++ pyproject.toml | 53 ++ setup.py | 8 + tests/__init__.py | 0 tests/benchmark/__init__.py | 3 + tests/benchmark/test_benchmark.py | 6 + tests/integration/__init__.py | 3 + tests/integration/test_integration.py | 6 + tests/integration/test_readme.py | 20 + tests/unit/__init__.py | 3 + tests/unit/test_tests.py | 9 + update_module_name.sh | 26 + 50 files changed, 2315 insertions(+) create mode 100644 .binder/environment.yml create mode 100644 .binder/postBuild create mode 100644 .ci_support/environment.yml create mode 100644 .ci_support/exclude create mode 100644 .coveragerc create mode 100644 .gitattributes create mode 100644 .github/ISSUE_TEMPLATE/bug_report.md create mode 100644 .github/ISSUE_TEMPLATE/feature_request.md create mode 100644 .github/PULL_REQUEST_TEMPLATE/bug_fix.md create mode 100644 .github/PULL_REQUEST_TEMPLATE/new_feature.md create mode 100644 .github/dependabot.yml create mode 100644 .github/stale.yml create mode 100644 .github/workflows/daily.yml create mode 100644 .github/workflows/dependabot-pr.yml create mode 100644 .github/workflows/pr-labeled.yml create mode 100644 .github/workflows/pr-target-opened.yml create mode 100644 .github/workflows/preview-release.yml create mode 100644 .github/workflows/push-pull.yml create mode 100644 .github/workflows/weekly.yml create mode 100644 .gitignore create mode 100644 .gitpod create mode 100644 .readthedocs.yml create mode 100644 CODE_OF_CONDUCT.md create mode 100644 CONTRIBUTING.rst create mode 100644 LICENSE create mode 100644 MANIFEST.in create mode 100644 docs/README.md create mode 100644 docs/__init__.py create mode 100644 docs/_static/pyiron-logo-dark.png create mode 100644 docs/_static/pyiron-logo.png create mode 100644 docs/_static/pyiron_logo.ico create mode 100644 docs/conf.py create mode 100644 docs/environment.yml create mode 100644 docs/index.rst create mode 100644 docs/source/examples.rst create mode 100644 docs/source/indices.rst create mode 100644 notebooks/example.ipynb create mode 100644 pyiron_module_template/__init__.py create mode 100644 pyiron_module_template/_version.py create mode 100644 pyproject.toml create mode 100644 setup.py create mode 100644 tests/__init__.py create mode 100644 tests/benchmark/__init__.py create mode 100644 tests/benchmark/test_benchmark.py create mode 100644 tests/integration/__init__.py create mode 100644 tests/integration/test_integration.py create mode 100644 tests/integration/test_readme.py create mode 100644 tests/unit/__init__.py create mode 100644 tests/unit/test_tests.py create mode 100644 update_module_name.sh diff --git a/.binder/environment.yml b/.binder/environment.yml new file mode 100644 index 0000000..c5ea8e4 --- /dev/null +++ b/.binder/environment.yml @@ -0,0 +1,4 @@ +channels: +- conda-forge +dependencies: +- pyiron_base =0.8.3 diff --git a/.binder/postBuild b/.binder/postBuild new file mode 100644 index 0000000..5470078 --- /dev/null +++ b/.binder/postBuild @@ -0,0 +1,29 @@ +# pip install main +pip install --no-deps . +# Note: This produces build and pyiron_module_template.egg-info directories + +# clean up +if [ -d "notebooks" ]; then + mv notebooks/* . +fi +if [ -d "${HOME}/pyiron_module_template" ]; then + rm -r ${HOME}/.binder \ + ${HOME}/.ci_support \ + ${HOME}/.github \ + ${HOME}/build \ + ${HOME}/docs \ + ${HOME}/notebooks \ + ${HOME}/pyiron_module_template \ + ${HOME}/pyiron_module_template.egg-info \ + ${HOME}/tests \ + ${HOME}/.gitattributes \ + ${HOME}/.gitignore \ + ${HOME}/.gitpod \ + ${HOME}/.readthedocs.yml \ + ${HOME}/CODE_OF_CONDUCT.md \ + ${HOME}/CONTRIBUTING.rst \ + ${HOME}/LICENSE \ + ${HOME}/MANIFEST.in \ + ${HOME}/pyproject.toml \ + ${HOME}/setup.py +fi diff --git a/.ci_support/environment.yml b/.ci_support/environment.yml new file mode 100644 index 0000000..deed6b5 --- /dev/null +++ b/.ci_support/environment.yml @@ -0,0 +1,5 @@ +channels: + - conda-forge +dependencies: + - pyiron_base =0.8.3 + diff --git a/.ci_support/exclude b/.ci_support/exclude new file mode 100644 index 0000000..e69de29 diff --git a/.coveragerc b/.coveragerc new file mode 100644 index 0000000..0176c43 --- /dev/null +++ b/.coveragerc @@ -0,0 +1,5 @@ +# .coveragerc to control coverage.py +[run] +source = pyiron_module_template +omit = pyiron_module_template/_version.py +concurrency = multiprocessing \ No newline at end of file diff --git a/.gitattributes b/.gitattributes new file mode 100644 index 0000000..84b63df --- /dev/null +++ b/.gitattributes @@ -0,0 +1 @@ +pyiron_module_template/_version.py export-subst diff --git a/.github/ISSUE_TEMPLATE/bug_report.md b/.github/ISSUE_TEMPLATE/bug_report.md new file mode 100644 index 0000000..3a29cab --- /dev/null +++ b/.github/ISSUE_TEMPLATE/bug_report.md @@ -0,0 +1,32 @@ +--- +name: Bug report +about: Create a bug report to help us eliminate issues and improve pyiron_module_template +title: '' +labels: bug +assignees: '' + +--- + +**Summary** + + + +**pyiron Version and Platform** + + + +**Expected Behavior** + + + +**Actual Behavior** + + + +**Steps to Reproduce** + + + +**Further Information, Files, and Links** + + diff --git a/.github/ISSUE_TEMPLATE/feature_request.md b/.github/ISSUE_TEMPLATE/feature_request.md new file mode 100644 index 0000000..f96aa7b --- /dev/null +++ b/.github/ISSUE_TEMPLATE/feature_request.md @@ -0,0 +1,20 @@ +--- +name: Feature request +about: Make a suggestion for a new feature or a change to pyiron_module_template +title: '' +labels: enhancement +assignees: '' + +--- + +**Summary** + + + +**Detailed Description** + + + +**Further Information, Files, and Links** + + diff --git a/.github/PULL_REQUEST_TEMPLATE/bug_fix.md b/.github/PULL_REQUEST_TEMPLATE/bug_fix.md new file mode 100644 index 0000000..6d27b2f --- /dev/null +++ b/.github/PULL_REQUEST_TEMPLATE/bug_fix.md @@ -0,0 +1,24 @@ +--- +name: Bug fix +about: Submit a pull request that fixes one or more bugs +title: '' +labels: bug +assignees: '' + +--- + +**Summary** + + + +**Related Issue(s)** + + + +**Backward Compatibility** + + + +**Detailed Description** + + diff --git a/.github/PULL_REQUEST_TEMPLATE/new_feature.md b/.github/PULL_REQUEST_TEMPLATE/new_feature.md new file mode 100644 index 0000000..7c5db00 --- /dev/null +++ b/.github/PULL_REQUEST_TEMPLATE/new_feature.md @@ -0,0 +1,24 @@ +--- +name: New Feature +about: Submit a pull request that adds new Features (complete files) to pyiron +title: '' +labels: enhancement +assignees: '' + +--- + +**Summary** + + + +**Related Issue(s)** + + + +**Backward Compatibility** + + + +**Implementation Notes** + + diff --git a/.github/dependabot.yml b/.github/dependabot.yml new file mode 100644 index 0000000..01b023f --- /dev/null +++ b/.github/dependabot.yml @@ -0,0 +1,8 @@ +version: 2 +updates: +- package-ecosystem: pip + directory: "/" + schedule: + interval: weekly + day: monday + open-pull-requests-limit: 10 diff --git a/.github/stale.yml b/.github/stale.yml new file mode 100644 index 0000000..1c8b019 --- /dev/null +++ b/.github/stale.yml @@ -0,0 +1,58 @@ +# Configuration for probot-stale - https://github.com/probot/stale + +# Number of days of inactivity before an Issue or Pull Request becomes stale +daysUntilStale: 14 + +# Number of days of inactivity before an Issue or Pull Request with the stale label is closed. +# Set to false to disable. If disabled, issues still need to be closed manually, but will remain marked as stale. +daysUntilClose: 14 + +# Only issues or pull requests with all of these labels are check if stale. Defaults to `[]` (disabled) +onlyLabels: [] + +# Issues or Pull Requests with these labels will never be considered stale. Set to `[]` to disable +exemptLabels: [] + +# Set to true to ignore issues in a project (defaults to false) +exemptProjects: false + +# Set to true to ignore issues in a milestone (defaults to false) +exemptMilestones: false + +# Set to true to ignore issues with an assignee (defaults to false) +exemptAssignees: false + +# Label to use when marking as stale +staleLabel: stale + +# Comment to post when marking as stale. Set to `false` to disable +markComment: > + This issue has been automatically marked as stale because it has not had + recent activity. It will be closed if no further activity occurs. Thank you + for your contributions. + +# Comment to post when removing the stale label. +# unmarkComment: > +# Your comment here. + +# Comment to post when closing a stale Issue or Pull Request. +# closeComment: > +# Your comment here. + +# Limit the number of actions per hour, from 1-30. Default is 30 +limitPerRun: 30 + +# Limit to only `issues` or `pulls` +only: pulls + +# Optionally, specify configuration settings that are specific to just 'issues' or 'pulls': +# pulls: +# daysUntilStale: 30 +# markComment: > +# This pull request has been automatically marked as stale because it has not had +# recent activity. It will be closed if no further activity occurs. Thank you +# for your contributions. + +# issues: +# exemptLabels: +# - confirmed diff --git a/.github/workflows/daily.yml b/.github/workflows/daily.yml new file mode 100644 index 0000000..10cdbfb --- /dev/null +++ b/.github/workflows/daily.yml @@ -0,0 +1,12 @@ +# This runs cron jobs daily + +name: Daily + +on: + schedule: + - cron: '0 23 * * *' + +jobs: + codeql: + uses: pyiron/actions/.github/workflows/tests-and-coverage.yml@actions-3.1.0 + secrets: inherit \ No newline at end of file diff --git a/.github/workflows/dependabot-pr.yml b/.github/workflows/dependabot-pr.yml new file mode 100644 index 0000000..0559d31 --- /dev/null +++ b/.github/workflows/dependabot-pr.yml @@ -0,0 +1,10 @@ +name: UpdateDependabotPR + +on: + pull_request_target: + branches: [ main ] + +jobs: + pyiron: + uses: pyiron/actions/.github/workflows/dependabot-pr.yml@actions-3.1.0 + secrets: inherit \ No newline at end of file diff --git a/.github/workflows/pr-labeled.yml b/.github/workflows/pr-labeled.yml new file mode 100644 index 0000000..7881d90 --- /dev/null +++ b/.github/workflows/pr-labeled.yml @@ -0,0 +1,12 @@ +# This runs jobs which pyiron modules should run when a PR is labeled + +name: PR labeled + +on: + pull_request: + types: [labeled] + +jobs: + pyiron: + uses: pyiron/actions/.github/workflows/pr-labeled.yml@actions-3.1.0 + secrets: inherit \ No newline at end of file diff --git a/.github/workflows/pr-target-opened.yml b/.github/workflows/pr-target-opened.yml new file mode 100644 index 0000000..48b14f1 --- /dev/null +++ b/.github/workflows/pr-target-opened.yml @@ -0,0 +1,12 @@ +# This runs jobs which pyiron modules should run when a PR target is opened + +name: PR opened + +on: + pull_request_target: + types: [opened] + +jobs: + pyiron: + uses: pyiron/actions/.github/workflows/pr-target-opened.yml@actions-2.0.7 + secrets: inherit \ No newline at end of file diff --git a/.github/workflows/preview-release.yml b/.github/workflows/preview-release.yml new file mode 100644 index 0000000..df5731b --- /dev/null +++ b/.github/workflows/preview-release.yml @@ -0,0 +1,18 @@ +# This runs jobs which pyiron modules should run on release +# This job runs on pull requests and does not actually publish anything to pypi +# It is useful for debugging new build recipes +# To actually release, change the `on` and `publish-to-pypi` fields +name: Preview Release + +on: + pull_request: +# release: +# types: [ published ] + +jobs: + pyiron: + uses: pyiron/actions/.github/workflows/pyproject-release.yml@actions-3.1.0 + secrets: inherit + with: + semantic-upper-bound: 'minor' + publish-to-pypi: false \ No newline at end of file diff --git a/.github/workflows/push-pull.yml b/.github/workflows/push-pull.yml new file mode 100644 index 0000000..e4c5d41 --- /dev/null +++ b/.github/workflows/push-pull.yml @@ -0,0 +1,13 @@ +# This runs jobs which pyiron modules should run on pushes or PRs to main + +name: Push-Pull + +on: + push: + branches: [ main ] + pull_request: + +jobs: + pyiron: + uses: pyiron/actions/.github/workflows/push-pull.yml@actions-3.1.0 + secrets: inherit \ No newline at end of file diff --git a/.github/workflows/weekly.yml b/.github/workflows/weekly.yml new file mode 100644 index 0000000..66f744a --- /dev/null +++ b/.github/workflows/weekly.yml @@ -0,0 +1,12 @@ +# This runs cron jobs weekly + +name: Weekly + +on: + schedule: + - cron: '0 23 * * 2' + +jobs: + codeql: + uses: pyiron/actions/.github/workflows/codeql.yml@actions-3.1.0 + secrets: inherit \ No newline at end of file diff --git a/.gitignore b/.gitignore new file mode 100644 index 0000000..c6974ba --- /dev/null +++ b/.gitignore @@ -0,0 +1,12 @@ +*.pyc +.DS_Store +.coverage +nohup.out +pyiron.log +.idea/ +inspectionProfiles/ +_build/ +apidoc/ +.ipynb_checkpoints/ +test_times.dat +core.* diff --git a/.gitpod b/.gitpod new file mode 100644 index 0000000..8f19588 --- /dev/null +++ b/.gitpod @@ -0,0 +1,3 @@ +github: + prebuilds: + pullRequestsFromForks: true diff --git a/.readthedocs.yml b/.readthedocs.yml new file mode 100644 index 0000000..4829cbc --- /dev/null +++ b/.readthedocs.yml @@ -0,0 +1,30 @@ +# .readthedocs.yml +# Read the Docs configuration file +# See https://docs.readthedocs.io/en/stable/config-file/v2.html for details + +# Required +version: 2 + +build: + os: "ubuntu-22.04" + tools: + python: "mambaforge-22.9" + jobs: + pre_build: + - pip install versioneer[toml]==0.29 + - pip install . --no-deps --no-build-isolation + +# Build documentation in the docs/ directory with Sphinx +sphinx: + configuration: docs/conf.py + +# Build documentation with MkDocs +#mkdocs: +# configuration: mkdocs.yml + +# Optionally build your docs in additional formats such as PDF and ePub +formats: all + +# Install pyiron from conda +conda: + environment: docs/environment.yml diff --git a/CODE_OF_CONDUCT.md b/CODE_OF_CONDUCT.md new file mode 100644 index 0000000..92b4451 --- /dev/null +++ b/CODE_OF_CONDUCT.md @@ -0,0 +1,76 @@ +# Contributor Covenant Code of Conduct + +## Our Pledge + +In the interest of fostering an open and welcoming environment, we as +contributors and maintainers pledge to making participation in our project and +our community a harassment-free experience for everyone, regardless of age, body +size, disability, ethnicity, sex characteristics, gender identity and expression, +level of experience, education, socio-economic status, nationality, personal +appearance, race, religion, or sexual identity and orientation. + +## Our Standards + +Examples of behavior that contributes to creating a positive environment +include: + +* Using welcoming and inclusive language +* Being respectful of differing viewpoints and experiences +* Gracefully accepting constructive criticism +* Focusing on what is best for the community +* Showing empathy towards other community members + +Examples of unacceptable behavior by participants include: + +* The use of sexualized language or imagery and unwelcome sexual attention or + advances +* Trolling, insulting/derogatory comments, and personal or political attacks +* Public or private harassment +* Publishing others' private information, such as a physical or electronic + address, without explicit permission +* Other conduct which could reasonably be considered inappropriate in a + professional setting + +## Our Responsibilities + +Project maintainers are responsible for clarifying the standards of acceptable +behavior and are expected to take appropriate and fair corrective action in +response to any instances of unacceptable behavior. + +Project maintainers 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, or to ban temporarily or +permanently any contributor for other behaviors that they deem inappropriate, +threatening, offensive, or harmful. + +## Scope + +This Code of Conduct applies both within project spaces and in public spaces +when an individual is representing the project or its community. Examples of +representing a project or community include using an official project e-mail +address, posting via an official social media account, or acting as an appointed +representative at an online or offline event. Representation of a project may be +further defined and clarified by project maintainers. + +## Enforcement + +Instances of abusive, harassing, or otherwise unacceptable behavior may be +reported by contacting the project team at pyiron@mpie.de. All +complaints will be reviewed and investigated and will result in a response that +is deemed necessary and appropriate to the circumstances. The project team is +obligated to maintain confidentiality with regard to the reporter of an incident. +Further details of specific enforcement policies may be posted separately. + +Project maintainers who do not follow or enforce the Code of Conduct in good +faith may face temporary or permanent repercussions as determined by other +members of the project's leadership. + +## Attribution + +This Code of Conduct is adapted from the [Contributor Covenant][homepage], version 1.4, +available at https://www.contributor-covenant.org/version/1/4/code-of-conduct.html + +[homepage]: https://www.contributor-covenant.org + +For answers to common questions about this code of conduct, see +https://www.contributor-covenant.org/faq diff --git a/CONTRIBUTING.rst b/CONTRIBUTING.rst new file mode 100644 index 0000000..fbca890 --- /dev/null +++ b/CONTRIBUTING.rst @@ -0,0 +1,477 @@ +====================== +Contributing to pyiron +====================== + +The following is a set of guidelines for contributing to pyiron, which is +hosted and maintained by the `Max Planck Institut für Nachhaltige Materialien`_ +on GitHub. These are mostly guidelines to facilitate an efficient +development workflow, and not necessarily rules. Use your best judgment, +and feel free to propose changes even to this document in a pull request. + +You can find all the pyiron packages at our `github page`_ . +To create pull requests, you will need to become part of the +pyiron organization. Please email us if you would like to join. + +Wait I don't want to read this; I just have a quick question/bugfix! +==================================================================== + +1. Check out our `FAQ page`_; your question might already be answered there. +2. If your question relates to a bug in pyiron, please briefly search the `issues page`_ and open a new labeled issue if you don't see anything related to your question there. +3. Please feel free just to send one of us a brief, descriptive email with your question, and we'll do our best to get back to you as ASAP as possible. + +Table of Contents +================= + +`License`_ + +`What should I know before I get started?`_ + * `pyiron developer meetings`_ + +.. + * `The structure of pyiron`_ +.. + * `The principles of pyiron`_ + + +`How can I contribute?`_ + * `Reporting bugs`_ + * `Suggesting enhancements`_ + * `Your first code contribution`_ + * `Pull requests`_ + +`Styleguides`_ + * `Git commit messages`_ + * `Python styleguide`_ + * `Documentation styleguide`_ + +`Additional Notes`_ + * `Issue and pull request labels`_ + * `Build status`_ + * `pyiron releases`_ + +`Debugging`_ + * `My job does not run on the queue`_ + +License +======= +pyiron is released as an open-source project under the BSD 3-Clause License. +Code contributions should also be considered open-source. + +What should I know before I get started? +======================================== + +.. The structure of pyiron +.. ----------------------- + +.. The principles of pyiron +.. ------------------------ + +pyiron developer meetings +------------------------- +If you are interested in discussing pyiron's development, we encourage you to virtually +participate in the weekly pyiron developer meeting at 14:00 german time (GMT+2). +Check the discussion page for details. + +How can I contribute? +===================== + +Reporting bugs +-------------- + + Note: If you find a closed issue that seems like it is the same + thing that you're experiencing, open a new issue and include a + link to the original issue in the body of your new one. + +**Before Submitting A Bug Report** + +Check if you can reproduce the problem in the latest version of pyiron. +Check the `FAQ page`_ for a list of common questions and problems. +Briefly search the issues page for `bugs`_ to see if the problem has already +been reported. If it has and the issue is still open, add a comment +to the existing issue instead of opening a new one. + +**How Do I Submit A (Good) Bug Report?** + +Bugs are tracked as GitHub issues. You can create an issue on +the pyiron repository by including the following information: + +* Use a clear and descriptive title for the issue to identify the problem. +* Describe the exact steps you took so we can reproduce the problem as closely as possible. +* Provide sample code that causes the problem. Include code snippets as markdown code blocks. +* Include information about the environment (OS, python version, how packages were installed) in which you were running pyiron. +* Explain what you expected to happen, and what happened instead. + +Suggesting Enhancements +----------------------- + +**How Do I Submit A (Good) Enhancement Suggestion?** + +Enhancement suggestions are tracked as GitHub issues. You can create an issue on +the pyiron repository by including the following information: + +* Use a clear and descriptive title for the issue to identify the suggestion. +* Describe the exact behavior you would expect the suggested feature to produce. +* Provide sample code that you would use to access the feature. If possible, include code for how you think the feature could be built into pyiron's codebase. Include code snippets as markdown code blocks. + +Your first code contribution +---------------------------- + +Unsure where to begin contributing to pyiron? You can start by looking +through these good-first-issue and help-wanted issues: + +* `Good first issues`_ - issues which should only require a few lines of code, and a test or two. +* `Help wanted issues`_ - issues which should be a bit more involved than beginner issues. + +**Local development** + +pyiron can be developed and tested locally. If you are using pyiron to run an +external software package, e.g. VASP or LAMMPS, you might also need to install +those packages locally to run certain integration tests in pyiron. + +To get the developmental (git) version of pyiron, + +.. code-block:: + + git clone https://github.com/pyiron/pyiron.git + conda env update --name pyiron_dev --file pyiron/.ci_support/environment.yml + conda activate pyiron_dev + conda install conda-build + conda develop pyiron + +**Deploy development version to a managed environment** + +If you want to use a development version of pyiron in a managed environment where a version of pyiron is +already installed outside of your control (e.g. on the cmti/cmfe cluster), you can still preload a local +checkout of the repo, while using the dependencies already installed. Assuming pyiron and dependencies +are already installed and setup, clone the repository to a location of your choice + +.. code-block:: + + mkdir -p ~/software + cd ~/software + git clone https://github.com/pyiron/pyiron.git + +add this folder to your python path by adding this line to your `~/.profile` + +.. code-block:: + + export PYTHONPATH="$HOME/software/pyiron:$PYTHONPATH" + +and finally restart any jupyter or jupyterhub session you might still have running. Within this folder +you can then check out any local branchen, push your own dev branches, etc and python will automatically +use this version over the system-wide installation. Check that it works by running the following cell + +.. code-block:: + + import pyiron + print(pyiron.__file__) + +If it doesn't print the path of your checkout, check that you restarted all the relevant shell sessions +and that the environment variables are correctly updated. + +**Local Testing** + +The full test suite is always run automatically when you open a new pull request. Still it +sometimes nice to run all or only specific tests on your machine. To do that run from the repo root, e.g. + +.. code-block:: + + python -m unittest discover tests + python -m unittest discover tests/sphinx + python -m unittest tests/sphinx/test_base.py + +Where the first line runs all tests, the second all the sphinx tests and the final line only the tests in that file. +Keep in mind that to run the tests your repository needs to be inside your pyiron project folder and you need to have +at least the basic resources installed from ``tests/static``. A neat trick when testing/debugging is to combine the +pdb and unittest modules like this + +.. code-block:: + + python -m pdb -m unittest ... + +This allows you to re-use the sometimes complicated setups for your interactive debugging that might be otherwise +difficult to replicate in a REPL. + +Pull requests +------------- + +The process described here has several goals: + +* Maintain pyiron's quality +* Fix problems that are important to users +* Engage the community in working toward the best possible tools +* Enable a sustainable system for pyiron's maintainers to review contributions + +Please follow these steps to have your contribution considered by the maintainers: + +* Keep the changes in your pull request as focused as possible - only address one issue per pull request wherever possible. +* Follow the `Styleguides`_ +* Assign the appropriate label (see `Issue and pull request labels`_) to your pull request. If you are fixing a specific Github issue, reference the issue directly in the pull request comments. +* If you are aware which maintainer is most closely related to the code you've edited, feel free to request their review. +* After you submit your pull request, verify that all status checks are passing. +* If a status check fails and it seems to be unrelated to your changes, explain why the failure is unrelated as a comment in your pull request. +* If you add a new external dependency, please check it is up to date. Packages which have not been updated for five years are considered outdated. +* If you rename an existing python module, please open a separate pull request to simplify the review process. + +While the prerequisites above must be satisfied prior to having your +pull request reviewed, the reviewer(s) may ask you to complete +additional design work, tests, or other changes before your pull +request can be ultimately accepted. + +Styleguides +=========== + +Git commit messages +------------------- + +* Use the present tense ("Add feature" not "Added feature") +* Use the imperative mood ("Move cursor to..." not "Moves cursor to...") +* Limit the first line to 72 characters or less +* Reference issues and pull requests liberally after the first line +* When only changing documentation, include [ci skip] in the commit title +* Consider starting the commit message with an applicable emoji: + +\:art: (``:art:``) improves the format/structure of the code + +\:zap: (``:zap:``) improves performance + +\:memo: (``:memo:``) adds documentation + +\:bug: (``:bug:``) fixes a bug + +\:fire: (``:fire:``) removes code or files + +\:green_heart: (``:green_heart:``) fixes the CI build + +\:white_check_mark: (``:white_check_mark:``) adds tests + +Managing git commits is much easier using an IDE (we recommend PyCharm). + +Python styleguide +----------------- + +Please follow `PEP8 conventions`_ for all python code added to pyiron. Pull +requests will be checked for PEP8 plus a few other security issues with +`Codacy`_, and will be rejected if they do not meet the specified +formatting criteria. + +Any new features should include coverage with a unit test, such that +your pull request does not decrease pyiron's overall coverage. This +will be automatically tested within the ci test suite and `Coveralls`_. + +Deprecation warning template +---------------------------- +*XXX is deprecated as of vers. A.B.C. It is not guaranteed to be in service in vers. D.E.F. Use YYY instead.* + +Documentation styleguide +------------------------ + +All new/modified functions should include a docstring that follows +the `Google Python Docstring format`_. + +Documentation is built automatically with `Sphinx`_; any manually created +documentation should be added as a restructured text (.rst) file +under pyiron/docs/source. + +Notebooks created to exemplify features in pyiron are very useful, and +can even be used as integration tests. If you have added a major feature, +consider creating a notebook to show its usage under pyiron/notebooks/. +See the other examples that are already there. + +Additional notes +================ + +Issue and pull request labels +----------------------------- + +We use the following tags to organize pyiron Github issues +and pull requests: + +* bug: something isn't working +* duplicate: this issue/pull request already existed +* enhancement: new feature or request +* good first issue: easy fix for beginners +* help wanted: extra attention is needed +* invalid: this doesn't seem right +* question: further information is requested +* wontfix: this will not be worked on +* stale: inactive after 2 weeks + +Build status +------------ + +The build status for pyiron and all sub packages are given below + +.. image:: https://coveralls.io/repos/github/pyiron/pyiron/badge.svg?branch=master + :target: https://coveralls.io/github/pyiron/pyiron?branch=master + :alt: Coverage Status + +.. image:: https://api.codacy.com/project/badge/Grade/c513254f10004df5a1f5c76425c6584b + :target: https://app.codacy.com/app/pyiron-runner/pyiron?utm_source=github.com&utm_medium=referral&utm_content=pyiron/pyiron&utm_campaign=Badge_Grade_Settings + :alt: Codacy Badge + +.. image:: https://anaconda.org/conda-forge/pyiron/badges/latest_release_date.svg + :target: https://anaconda.org/conda-forge/pyiron/ + :alt: Release_Date + +.. image:: https://travis-ci.org/pyiron/pyiron.svg?branch=master + :target: https://travis-ci.org/pyiron/pyiron + :alt: Build Status + +.. image:: https://ci.appveyor.com/api/projects/status/wfdgqkxca1i19xcq/branch/master?svg=true + :target: https://ci.appveyor.com/project/pyiron-runner/pyiron/branch/master + :alt: Build status + +pyiron releases +--------------- + +.. image:: https://anaconda.org/conda-forge/pyiron/badges/downloads.svg + :target: https://anaconda.org/conda-forge/pyiron/ + :alt: Downloads + +For the pyiron release management we use git tags:: + + https://git-scm.com/book/en/v2/Git-Basics-Tagging + +The tag format consists of a tag_prefix (-) and the release version, for example:: + + pyiron-0.2.0 + +For the automated versioning we use:: + + https://github.com/warner/python-versioneer/ + +So the configuration of the release is included in setup.cfg:: + + https://github.com/pyiron/pyiron_base/blob/main/setup.cfg + +As the pyiron packages are pure python packages – we use only the Linux Python 3.7 job to build the packages, as defined in the .travis.yml file:: + + https://github.com/pyiron/pyiron_base/blob/main/.travis.yml + +The python 3.7 linux tests therefore takes more time, compared to the other tests on travis. + +Just like each other commit to the main branch the tagged releases are pushed to pypi.org and anaconda.org:: + + https://pypi.org/project/pyiron-base/#history + https://anaconda.org/pyiron/pyiron_base + +The major difference for pypi (pip) is that tagged releases are the default for pip while installing prerelease versions using pip requires the `--pre` flag. +`pip install --pre pyiron` + +Those pre-release versions are named `.post0.dev` :: + + 0.2.0.post0.dev1 + +For anaconda the prereleases are pushed to the pyiron channel and can be installed using: +conda install -c pyiron pyiron + +On the other hand the tagged releases are available through conda-forge, as soon as the corresponding packages are merged:: + + https://github.com/conda-forge/pyiron-feedstock + conda install -c conda-forge pyiron + +So for both conda and pip both the prereleases as well as the official releases are available. + +.. _Max Planck Institut für Nachhaltige Materialien: https://mpie.de +.. _github page: https://github.com/pyiron +.. _issues page: https://github.com/pyiron/pyiron/issues +.. _FAQ page: https://pyiron.readthedocs.io/en/latest/source/faq.html +.. _bugs: https://github.com/pyiron/pyiron/issues?q=is%3Aopen+is%3Aissue+label%3A%22bug%22 +.. _Good first issues: https://github.com/pyiron/pyiron/issues?q=is%3Aopen+is%3Aissue+label%3A%22good+first+issue%22 +.. _Help wanted issues: https://github.com/pyiron/pyiron/issues?q=is%3Aissue+is%3Aopen+label%3A%22help+wanted%22 +.. _PEP8 conventions: https://www.python.org/dev/peps/pep-0008/ +.. _Codacy: https://www.codacy.com/ +.. _Coveralls: https://coveralls.io/ +.. _Google Python Docstring format: http://sphinxcontrib-napoleon.readthedocs.io/en/latest/example_google.html +.. _Sphinx: https://www.sphinx-doc.org/en/master/ + +Debugging +================ +My job does not run on the queue +----------------------------- + +In case a job runs properly while executing it locally (or on the head node), but not when you submit it to a queue, + +**1. Check if the job class is available in the project:** + +In this example, we want a custom job class ``ProtoMD`` from the module ``pyiron_contrib``: + +.. code-block:: + + from pyiron import Project + import pyiron_contrib # only if importing a custom job class + + pr = Project("debug") + dir(pr.job_type) + +This should output: + +.. code-block:: + + >>> ['AtomisticExampleJob', + 'Atoms', + 'ConvEncutParallel', + ... + ... + 'ProtoMD'] + +If you see your job class in the list, proceed to step 3. If not, + + +**2. Check if the job class in initialized in ``__init__.py`` of the module** + +Make sure that the ``__init__.py`` of your module (here, ``pyiron_contrib``) initializes the job class in the following format: + +.. code-block:: + + from pyiron import Project + from pyiron.base.job.jobtype import JOB_CLASS_DICT + + # Make classes available for new pyiron version + JOB_CLASS_DICT['ProtoMD'] = 'pyiron_contrib.protocol.compound.md' # the path of your job class + + +**3. Confirm that the job class can be instantiatied** + +Create a new job, but instead of running it, save it: + +.. code-block:: + + job = pr.create_job(job_type = pr.job_type.ProtoMD, job_name = 'job') + ... # input parameters that the job requires + ... + job.save() + + >>> 98 # this is the job id of the saved job + +Note down the job id, then run the following line: + +.. code-block:: + + job["TYPE"] + +This should output an instance of the job class: + +.. code-block:: + + >>> "" + +Now we know that the job class is indeed available in the project and can be instantiated. + +**4. Debug using a second notebook** + +Submitting and running a job on the queue, is essentially the same as saving a job in one notebook, but loading and executing it in another notebook. + +In **a new notebook** , load the job that you just saved, using its job id. You may or may not import the module (here, ``pyiron_conntirb``): + +.. code-block:: + + from pyiron import Project + # we do not import pyiron_contrib here, becasue it should not be necessary + + pr = Project("second_notebook") + reloaded_job = pr.load(98) # 98 is the job id of the previously saved job + reloaded_job.run(run_again=True) + +If the job loads and runs properly, the job should also run properly on the queue. This also means that there may be a bug in your custom job class. Debug the job class, and repeat steps 3 and 4 till you no longer get an error in step 4. diff --git a/LICENSE b/LICENSE new file mode 100644 index 0000000..c1eb675 --- /dev/null +++ b/LICENSE @@ -0,0 +1,29 @@ +BSD 3-Clause License + +Copyright (c) 2024, Max-Planck-Institut für Nachhaltige Materialien GmbH - Computational Materials Design (CM) Department +All rights reserved. + +Redistribution and use in source and binary forms, with or without +modification, are permitted provided that the following conditions are met: + +* Redistributions of source code must retain the above copyright notice, this + list of conditions and the following disclaimer. + +* 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. + +* 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 new file mode 100644 index 0000000..1aba38f --- /dev/null +++ b/MANIFEST.in @@ -0,0 +1 @@ +include LICENSE diff --git a/docs/README.md b/docs/README.md new file mode 100644 index 0000000..70dfd7b --- /dev/null +++ b/docs/README.md @@ -0,0 +1,112 @@ +# pyiron_module_template + +## Overview + +This repository is a template for new pyiron modules similar to the existing modules of the +pyiron framework, e.g. +[pyiron_workflow](https://github.com/pyiron/pyiron_workflow), +[pyiron_ontology](https://github.com/pyiron/pyiron_ontology), +etc. + +Within this repository, the new module is called `pyiron_module_template` which should be renamed to `pyiron_IntendedModuleName`. +This can be easily achieved by modifying and running `bash ./update_module_name.sh` script. + +The licence is free to choose, but as a default the BSD3 licence packed here. + +## Continuous Integration + +We collect all files relevant for the continuous integration (CI) pipelines in `.ci_support`, +while the actual CI workflows are handled by GitHub and stored in `.github`. +If you are cloning this template *inside* the pyiron GitHub organization, the full CI should work out-of-the-box by calling reusable workflows from [pyiron/actions](github.com/pyiron/actions) and inheriting organization-wide secrets. +Otherwise, you will either need to modify the CI workflow files, or give your repository the following secrets: +- `DEPENDABOT_WORKFLOW_TOKEN` (GitHub token for an account that has permissions to your repository -- needs to differ from the default `github_token` already available though! In pyiron we have a special [@pyiron_runner account](https://github.com/pyiron-runner) for this purpose.) +- `PYPI_PASSWORD` (Token generated on PyPi to give access to your account there) +- `CODACY_PROJECT_TOKEN` (Token generated on Codacy to give access to your account there) + +The default CI setup from [pyiron/actions](github.com/pyiron/actions) makes some assumptions about your directory structure. +The most important one is that your environment should be specified in `.ci_support/environment.yml`. +There is a base environment there already, giving dependence on `pyiron_base`. +The CI will automatically keep environment files read by readthedocs (which will look at `.readthedocs.yml`) and MyBinder (which looks in `.binder`) up-to-date based on this environment file. + +In case you need extra environment files for some setups, you can modify the workflows in `.github/workflows`, which accept input variables for the docs, tests, and notebooks environments. +For example, it's typically good to not make your project depend on the `lammps` package, since this is not available for windows. +However, you might want to give some demo notebooks that run on MyBinder (a linux environment) and use LAMMPS calculations. +In this case, you could add a new file `.ci_support/environment-notebooks.yml`, and then edit `.github/workflows/push-pull.yml` so that instead of reading + +```yaml +jobs: + pyiron: + uses: pyiron/actions/.github/workflows/push-pull.yml@actions-1.1.0b + secrets: inherit + # All the environment files variables point to .ci_support/environment.yml by default +``` + +It instead reads + +```yaml +jobs: + pyiron: + uses: pyiron/actions/.github/workflows/push-pull.yml@actions-1.1.0b + secrets: inherit + with: + notebooks-env-files: .ci_support/environment.yml .ci_support/environment-notebooks.yml +``` + +Where `.ci_support/environment-notebooks.yml` looks like: + +```yaml +channels: + - conda-forge +dependencies: + - lammps +``` + +### Dependencies + +The CI for making new releases expects all the `pyproject.toml` dependencies to be fully specified with `==` and the conda dependencies to have their versions specified by `=`, i.e. precisely specifying the version the code here is intended to run on. +At release time, these dependencies can be relaxed so that new users installing your code may have access to a wider variety of environment possibilities. +For exact details on this relaxation, check documentation in the [centralized CI](https://github.com/pyiron/actions). + +### Label-based CI + +Some CI triggers when labels get applied to a PR. +In a new repository, you will need to define these labels: +- `format_black`: Runs black analyis and creates a bot-generated commit to fix any format violations +- `run_CodeQL`: Runs the external CodeQL analysis (expensive, only do at the end) +- `run_coverage`: Run all the tests in `tests` and use coveralls to generate a coverage report (also expensive, only run near the end of your PR) + +## Documentation + +You should modify this README to reflect the purpose of your new package. +You can look at the other pyiron modules to get a hint for what sort of information to include, and how to link badges at the head of your README file. + +At a minimum, we suggest creating a meaningful example notebook in the `notebooks/` directory and creating a MyBinder badge so that people can quickly and easily explore your work. + +You can also edit the docs for your package by modifying `docs/index.rst`. +By default, this README is used as the landing page, and a simple API section is automatically generated. + +## Tests + +There is space for "benchmark", "integration", and "unit" tests in the `tests/` directory, with dummy tests for each. +These are run by the default CI, so modify them to suit your needs. + +Additionally, the standard CI will attempt to execute all notebooks in the `notebooks/` directory. +See [`pyiron/actions`](https://github.com/pyiron/actions) and the reusable workflows there to learn about modifying the environment for the CI, e.g. to use a different env for notebook runs than for the tests in `tests/`. + +Finally, `tests/integration/test_readme.py` shows how example code in the documentation gets tested against its claimed output. +E.g. if you change this: + +```python +>>> print(2 + 2) +4 + +``` + +To read `5` instead, those tests should fail. + +## Publishing your package + +If you are inside the pyiron organization or have your own `PYPI_PASSWORD` secret configured, your package will be published on PyPI automatically when you make a new "release" on GitHub -- *as long as* that tag matches the pattern specified in `setup.cfg`; by default any tag that `pyiron_module_template-`, where `pyiron_module_template` is replaced with the name of your module. We recommend using semantic versioning so that your first release looks like `pyiron_module_template-0.0.1`. + +Releasing your package on Conda-Forge is slightly more involved, but not too hard (at least for pure python packages). +See [conda-forge/staged-recipes](https://github.com/conda-forge/staged-recipes) for how to publish it there. diff --git a/docs/__init__.py b/docs/__init__.py new file mode 100644 index 0000000..e69de29 diff --git a/docs/_static/pyiron-logo-dark.png b/docs/_static/pyiron-logo-dark.png new file mode 100644 index 0000000000000000000000000000000000000000..4dddd64a4cb7c29b897470632f65dc7ea20ae707 GIT binary patch literal 46810 zcmdSBhdc;lO5qiR5CjDCOhk7L^2Lu$QH8cl#~c3 zJM(v)*XR5GBYwAX>vnUV=Xze(W8NS4$K&d`p}r;+IU6|y0-@5@QZt4?h-e8vq$J=s z*3Ol92n71XT~*aEz*zGxx3;>fw1k|rw8$+{2?#{sRnV(1H)D)g29y@v{>l0F53^{7 zp~n@I1a@a#0r%0guP)(R@e4n;9=9|t3ANnRSvn5tw!_vwtYvtGzR6tooPGb1t+n@H z!BjxO_}_v(`TRW&jK(b;GhdcyFVXs^H(=X;*Pkq2+`A&m(KNwq5*Q@RkW*gwc*#Lx 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this +# autogenerated file. +# +# All configuration values have a default; values that are commented out +# serve to show the default. + +import sys +import os +import shutil +import subprocess +from sphinx.ext.apidoc import main + +# 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 os.path.abspath to make it absolute, like shown here. + + +# sys.path.insert(1, os.path.abspath('..')) + + +# -- 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 = [ + 'myst_parser', + 'nbsphinx', + 'sphinx_gallery.load_style', + 'sphinx.ext.mathjax', + 'sphinx.ext.autodoc', + 'sphinx.ext.viewcode', + 'sphinx.ext.autosummary', + 'sphinx.ext.napoleon' +] + +# Add any paths that contain templates here, relative to this directory. +templates_path = ['_templates'] + +nbsphinx_thumbnails = { + 'source/notebooks/example': "_static/pyiron-logo-dark.png", +} + +# The suffix of source filenames. +# The suffix of source filenames. +source_suffix = { + '.rst': 'restructuredtext', + '.md': 'markdown' +} + +# The encoding of source files. +# source_encoding = 'utf-8-sig' + +# The master toctree document. +master_doc = 'index' + +# General information about the project. +project = u'pyiron_module_template' +copyright = u'2024, Max-Planck-Institut für Nachhaltige Materialien GmbH - Computational Materials Design (CM) Department ' \ + u'All rights reserved' + +# 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_full = subprocess.check_output( + "python -c 'import versioneer; print(versioneer.get_version())'", + cwd=os.path.join(os.path.curdir, '..'), + universal_newlines=True, + shell=True +) +version_full = version_full.split('\n')[0] +version = '.'.join(version_full.split('.')[0:2]) +# The full version, including alpha/beta/rc tags. +release = version_full + +# 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 = '' +# Else, today_fmt is used as the format for a strftime call. +# today_fmt = '%B %d, %Y' + +# List of patterns, relative to source directory, that match files and +# directories to ignore when looking for source files. + +exclude_patterns = ['_build', '**.ipynb_checkpoints', '**/tests'] + +# 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 = ['vasp.', 'base.', 'lammps.', + 'pyiron.', 'dft.', 'atomistics.', 'testing.'] + +# If true, keep warnings as "system message" paragraphs in the built documents. +# keep_warnings = False + + +# -- Options for HTML output ---------------------------------------------- + +# The theme to use for HTML and HTML Help pages. See the documentation for +# a list of builtin themes. + +# try: +# import sphinx_bootstrap_theme +# html_theme = 'bootstrap' +# html_theme_path = sphinx_bootstrap_theme.get_html_theme_path() +# html_theme_options = {'bootswatch_theme': "spacelab"} +# except ImportError: +# raise ImportError("You need to install bootstrap: pip install sphinx_bootstrap_theme") +# html_theme = 'default' + +try: + import sphinx_rtd_theme + html_theme = 'sphinx_rtd_theme' +except ImportError: + html_theme = 'default' + + +# 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 = {} + +# 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 = "_static/pyiron-logo.png" + +# 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 = "_static/pyiron_logo.ico" + +# 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. +htmlhelp_basename = 'pyironDoc' + + +# -- 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', 'pyiron_module_template.tex', u'pyiron_module_template Documentation', + u'Max-Planck-Institut für Nachhaltige Materialien GmbH - Computational Materials Design (CM) Department', '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', + 'pyiron_module_template', + u'pyiron_module_template Documentation', + [u'Max-Planck-Institut für Nachhaltige Materialien GmbH - Computational Materials Design (CM) Department'], 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', + 'pyiron_module_template', + u'pyiron_module_template Documentation', + u'Max-Planck-Institut für Nachhaltige Materialien GmbH - Computational Materials Design (CM) Department', + 'pyiron_module_template', + '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 + +main(['-e', '-o', 'apidoc', '../pyiron_module_template', '--force']) + +curdir = os.path.dirname(os.path.abspath(__file__)) +if os.path.exists(os.path.join(curdir, 'source/notebooks')): + shutil.rmtree(os.path.join(curdir, 'source/notebooks')) + +shutil.copytree(os.path.join(curdir, '..', 'notebooks'), + os.path.join(curdir, 'source/notebooks')) + +if 'readthedocs.org' in curdir: # write config for readthedocs.org + with open(os.path.join(os.path.expanduser('~/.pyiron')), 'w') as f: + f.writelines(['[DEFAULT]', + 'TOP_LEVEL_DIRS = ' + os.path.join(curdir, '..'), + 'RESOURCE_PATHS = ' + os.path.join(curdir, '..') + '/tests/static']) diff --git a/docs/environment.yml b/docs/environment.yml new file mode 100644 index 0000000..33efb13 --- /dev/null +++ b/docs/environment.yml @@ -0,0 +1,10 @@ +channels: +- conda-forge +dependencies: +- ipykernel +- myst-parser +- nbsphinx +- sphinx-gallery +- sphinx-rtd-theme +- versioneer +- pyiron_base =0.8.3 diff --git a/docs/index.rst b/docs/index.rst new file mode 100644 index 0000000..0b225aa --- /dev/null +++ b/docs/index.rst @@ -0,0 +1,12 @@ +.. pyiron_module_template documentation master file + +.. _index: + +.. include:: README.md + :parser: myst_parser.sphinx_ + +.. toctree:: + :hidden: + + source/examples.rst + source/indices.rst \ No newline at end of file diff --git a/docs/source/examples.rst b/docs/source/examples.rst new file mode 100644 index 0000000..de824f0 --- /dev/null +++ b/docs/source/examples.rst @@ -0,0 +1,11 @@ +.. _examples: + + +Example Notebooks +================= + +.. nbgallery:: + :maxdepth: 2 + :glob: + + notebooks/* \ No newline at end of file diff --git a/docs/source/indices.rst b/docs/source/indices.rst new file mode 100644 index 0000000..28767e9 --- /dev/null +++ b/docs/source/indices.rst @@ -0,0 +1,12 @@ +.. _indices: + + +API Documentation +================= + +* :ref:`genindex` +* :ref:`modindex` + + +.. toctree:: + :maxdepth: 2 diff --git a/notebooks/example.ipynb b/notebooks/example.ipynb new file mode 100644 index 0000000..dc2f1b8 --- /dev/null +++ b/notebooks/example.ipynb @@ -0,0 +1,48 @@ +{ + "cells": [ + { + "cell_type": "markdown", + "id": "c44a93e4-1ce4-4a26-a82a-3d2bff41988b", + "metadata": {}, + "source": [ + "# Demo notebook\n", + "\n", + "In the standard setup, this notebook gets included in both the docs and the tests.\n", + "\n", + "In the notebook gallery in the docs, most notebooks will use their last image as their thumbnail; this notebook specifies usage of the pyiron logo in `docs/conf.py` under the `nbsphinx_thumbnails` dictionary." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "52a8cfcc", + "metadata": {}, + "outputs": [], + "source": [ + "import pyiron_module_template\n", + "print(pyiron_module_template.__version__)" + ] + } + ], + "metadata": { + "kernelspec": { + "display_name": "Python 3 (ipykernel)", + "language": "python", + "name": "python3" + }, + "language_info": { + "codemirror_mode": { + "name": "ipython", + "version": 3 + }, + "file_extension": ".py", + "mimetype": "text/x-python", + "name": "python", + "nbconvert_exporter": "python", + "pygments_lexer": "ipython3", + "version": "3.11.7" + } + }, + "nbformat": 4, + "nbformat_minor": 5 +} diff --git a/pyiron_module_template/__init__.py b/pyiron_module_template/__init__.py new file mode 100644 index 0000000..4d52a61 --- /dev/null +++ b/pyiron_module_template/__init__.py @@ -0,0 +1,3 @@ +from . import _version + +__version__ = _version.get_versions()["version"] diff --git a/pyiron_module_template/_version.py b/pyiron_module_template/_version.py new file mode 100644 index 0000000..fb1d5f8 --- /dev/null +++ b/pyiron_module_template/_version.py @@ -0,0 +1,716 @@ +# This file helps to compute a version number in source trees obtained from +# git-archive tarball (such as those provided by githubs download-from-tag +# feature). Distribution tarballs (built by setup.py sdist) and build +# directories (produced by setup.py build) will contain a much shorter file +# that just contains the computed version number. + +# This file is released into the public domain. +# Generated by versioneer-0.29 +# https://github.com/python-versioneer/python-versioneer + +"""Git implementation of _version.py.""" + +import errno +import os +import re +import subprocess +import sys +from typing import Any, Callable, Dict, List, Optional, Tuple +import functools + + +def get_keywords() -> Dict[str, str]: + """Get the keywords needed to look up the version information.""" + # these strings will be replaced by git during git-archive. + # setup.py/versioneer.py will grep for the variable names, so they must + # each be defined on a line of their own. _version.py will just call + # get_keywords(). + git_refnames = "$Format:%d$" + git_full = "$Format:%H$" + git_date = "$Format:%ci$" + keywords = {"refnames": git_refnames, "full": git_full, "date": git_date} + return keywords + + +class VersioneerConfig: + """Container for Versioneer configuration parameters.""" + + VCS: str + style: str + tag_prefix: str + parentdir_prefix: str + versionfile_source: str + verbose: bool + + +def get_config() -> VersioneerConfig: + """Create, populate and return the VersioneerConfig() object.""" + # these strings are filled in when 'setup.py versioneer' creates + # _version.py + cfg = VersioneerConfig() + cfg.VCS = "git" + cfg.style = "pep440-pre" + cfg.tag_prefix = "pyiron_module_template-" + cfg.parentdir_prefix = "pyiron_module_template" + cfg.versionfile_source = "pyiron_module_template/_version.py" + cfg.verbose = False + return cfg + + +class NotThisMethod(Exception): + """Exception raised if a method is not valid for the current scenario.""" + + +LONG_VERSION_PY: Dict[str, str] = {} +HANDLERS: Dict[str, Dict[str, Callable]] = {} + + +def register_vcs_handler(vcs: str, method: str) -> Callable: # decorator + """Create decorator to mark a method as the handler of a VCS.""" + + def decorate(f: Callable) -> Callable: + """Store f in HANDLERS[vcs][method].""" + if vcs not in HANDLERS: + HANDLERS[vcs] = {} + HANDLERS[vcs][method] = f + return f + + return decorate + + +def run_command( + commands: List[str], + args: List[str], + cwd: Optional[str] = None, + verbose: bool = False, + hide_stderr: bool = False, + env: Optional[Dict[str, str]] = None, +) -> Tuple[Optional[str], Optional[int]]: + """Call the given command(s).""" + assert isinstance(commands, list) + process = None + + popen_kwargs: Dict[str, Any] = {} + if sys.platform == "win32": + # This hides the console window if pythonw.exe is used + startupinfo = subprocess.STARTUPINFO() + startupinfo.dwFlags |= subprocess.STARTF_USESHOWWINDOW + popen_kwargs["startupinfo"] = startupinfo + + for command in commands: + try: + dispcmd = str([command] + args) + # remember shell=False, so use git.cmd on windows, not just git + process = subprocess.Popen( + [command] + args, + cwd=cwd, + env=env, + stdout=subprocess.PIPE, + stderr=(subprocess.PIPE if hide_stderr else None), + **popen_kwargs, + ) + break + except OSError as e: + if e.errno == errno.ENOENT: + continue + if verbose: + print("unable to run %s" % dispcmd) + print(e) + return None, None + else: + if verbose: + print("unable to find command, tried %s" % (commands,)) + return None, None + stdout = process.communicate()[0].strip().decode() + if process.returncode != 0: + if verbose: + print("unable to run %s (error)" % dispcmd) + print("stdout was %s" % stdout) + return None, process.returncode + return stdout, process.returncode + + +def versions_from_parentdir( + parentdir_prefix: str, + root: str, + verbose: bool, +) -> Dict[str, Any]: + """Try to determine the version from the parent directory name. + + Source tarballs conventionally unpack into a directory that includes both + the project name and a version string. We will also support searching up + two directory levels for an appropriately named parent directory + """ + rootdirs = [] + + for _ in range(3): + dirname = os.path.basename(root) + if dirname.startswith(parentdir_prefix): + return { + "version": dirname[len(parentdir_prefix) :], + "full-revisionid": None, + "dirty": False, + "error": None, + "date": None, + } + rootdirs.append(root) + root = os.path.dirname(root) # up a level + + if verbose: + print( + "Tried directories %s but none started with prefix %s" + % (str(rootdirs), parentdir_prefix) + ) + raise NotThisMethod("rootdir doesn't start with parentdir_prefix") + + +@register_vcs_handler("git", "get_keywords") +def git_get_keywords(versionfile_abs: str) -> Dict[str, str]: + """Extract version information from the given file.""" + # the code embedded in _version.py can just fetch the value of these + # keywords. When used from setup.py, we don't want to import _version.py, + # so we do it with a regexp instead. This function is not used from + # _version.py. + keywords: Dict[str, str] = {} + try: + with open(versionfile_abs, "r") as fobj: + for line in fobj: + if line.strip().startswith("git_refnames ="): + mo = re.search(r'=\s*"(.*)"', line) + if mo: + keywords["refnames"] = mo.group(1) + if line.strip().startswith("git_full ="): + mo = re.search(r'=\s*"(.*)"', line) + if mo: + keywords["full"] = mo.group(1) + if line.strip().startswith("git_date ="): + mo = re.search(r'=\s*"(.*)"', line) + if mo: + keywords["date"] = mo.group(1) + except OSError: + pass + return keywords + + +@register_vcs_handler("git", "keywords") +def git_versions_from_keywords( + keywords: Dict[str, str], + tag_prefix: str, + verbose: bool, +) -> Dict[str, Any]: + """Get version information from git keywords.""" + if "refnames" not in keywords: + raise NotThisMethod("Short version file found") + date = keywords.get("date") + if date is not None: + # Use only the last line. Previous lines may contain GPG signature + # information. + date = date.splitlines()[-1] + + # git-2.2.0 added "%cI", which expands to an ISO-8601 -compliant + # datestamp. However we prefer "%ci" (which expands to an "ISO-8601 + # -like" string, which we must then edit to make compliant), because + # it's been around since git-1.5.3, and it's too difficult to + # discover which version we're using, or to work around using an + # older one. + date = date.strip().replace(" ", "T", 1).replace(" ", "", 1) + refnames = keywords["refnames"].strip() + if refnames.startswith("$Format"): + if verbose: + print("keywords are unexpanded, not using") + raise NotThisMethod("unexpanded keywords, not a git-archive tarball") + refs = {r.strip() for r in refnames.strip("()").split(",")} + # starting in git-1.8.3, tags are listed as "tag: foo-1.0" instead of + # just "foo-1.0". If we see a "tag: " prefix, prefer those. + TAG = "tag: " + tags = {r[len(TAG) :] for r in refs if r.startswith(TAG)} + if not tags: + # Either we're using git < 1.8.3, or there really are no tags. We use + # a heuristic: assume all version tags have a digit. The old git %d + # expansion behaves like git log --decorate=short and strips out the + # refs/heads/ and refs/tags/ prefixes that would let us distinguish + # between branches and tags. By ignoring refnames without digits, we + # filter out many common branch names like "release" and + # "stabilization", as well as "HEAD" and "master". + tags = {r for r in refs if re.search(r"\d", r)} + if verbose: + print("discarding '%s', no digits" % ",".join(refs - tags)) + if verbose: + print("likely tags: %s" % ",".join(sorted(tags))) + for ref in sorted(tags): + # sorting will prefer e.g. "2.0" over "2.0rc1" + if ref.startswith(tag_prefix): + r = ref[len(tag_prefix) :] + # Filter out refs that exactly match prefix or that don't start + # with a number once the prefix is stripped (mostly a concern + # when prefix is '') + if not re.match(r"\d", r): + continue + if verbose: + print("picking %s" % r) + return { + "version": r, + "full-revisionid": keywords["full"].strip(), + "dirty": False, + "error": None, + "date": date, + } + # no suitable tags, so version is "0+unknown", but full hex is still there + if verbose: + print("no suitable tags, using unknown + full revision id") + return { + "version": "0+unknown", + "full-revisionid": keywords["full"].strip(), + "dirty": False, + "error": "no suitable tags", + "date": None, + } + + +@register_vcs_handler("git", "pieces_from_vcs") +def git_pieces_from_vcs( + tag_prefix: str, root: str, verbose: bool, runner: Callable = run_command +) -> Dict[str, Any]: + """Get version from 'git describe' in the root of the source tree. + + This only gets called if the git-archive 'subst' keywords were *not* + expanded, and _version.py hasn't already been rewritten with a short + version string, meaning we're inside a checked out source tree. + """ + GITS = ["git"] + if sys.platform == "win32": + GITS = ["git.cmd", "git.exe"] + + # GIT_DIR can interfere with correct operation of Versioneer. + # It may be intended to be passed to the Versioneer-versioned project, + # but that should not change where we get our version from. + env = os.environ.copy() + env.pop("GIT_DIR", None) + runner = functools.partial(runner, env=env) + + _, rc = runner(GITS, ["rev-parse", "--git-dir"], cwd=root, hide_stderr=not verbose) + if rc != 0: + if verbose: + print("Directory %s not under git control" % root) + raise NotThisMethod("'git rev-parse --git-dir' returned error") + + # if there is a tag matching tag_prefix, this yields TAG-NUM-gHEX[-dirty] + # if there isn't one, this yields HEX[-dirty] (no NUM) + describe_out, rc = runner( + GITS, + [ + "describe", + "--tags", + "--dirty", + "--always", + "--long", + "--match", + f"{tag_prefix}[[:digit:]]*", + ], + cwd=root, + ) + # --long was added in git-1.5.5 + if describe_out is None: + raise NotThisMethod("'git describe' failed") + describe_out = describe_out.strip() + full_out, rc = runner(GITS, ["rev-parse", "HEAD"], cwd=root) + if full_out is None: + raise NotThisMethod("'git rev-parse' failed") + full_out = full_out.strip() + + pieces: Dict[str, Any] = {} + pieces["long"] = full_out + pieces["short"] = full_out[:7] # maybe improved later + pieces["error"] = None + + branch_name, rc = runner(GITS, ["rev-parse", "--abbrev-ref", "HEAD"], cwd=root) + # --abbrev-ref was added in git-1.6.3 + if rc != 0 or branch_name is None: + raise NotThisMethod("'git rev-parse --abbrev-ref' returned error") + branch_name = branch_name.strip() + + if branch_name == "HEAD": + # If we aren't exactly on a branch, pick a branch which represents + # the current commit. If all else fails, we are on a branchless + # commit. + branches, rc = runner(GITS, ["branch", "--contains"], cwd=root) + # --contains was added in git-1.5.4 + if rc != 0 or branches is None: + raise NotThisMethod("'git branch --contains' returned error") + branches = branches.split("\n") + + # Remove the first line if we're running detached + if "(" in branches[0]: + branches.pop(0) + + # Strip off the leading "* " from the list of branches. + branches = [branch[2:] for branch in branches] + if "master" in branches: + branch_name = "master" + elif not branches: + branch_name = None + else: + # Pick the first branch that is returned. Good or bad. + branch_name = branches[0] + + pieces["branch"] = branch_name + + # parse describe_out. It will be like TAG-NUM-gHEX[-dirty] or HEX[-dirty] + # TAG might have hyphens. + git_describe = describe_out + + # look for -dirty suffix + dirty = git_describe.endswith("-dirty") + pieces["dirty"] = dirty + if dirty: + git_describe = git_describe[: git_describe.rindex("-dirty")] + + # now we have TAG-NUM-gHEX or HEX + + if "-" in git_describe: + # TAG-NUM-gHEX + mo = re.search(r"^(.+)-(\d+)-g([0-9a-f]+)$", git_describe) + if not mo: + # unparsable. Maybe git-describe is misbehaving? + pieces["error"] = "unable to parse git-describe output: '%s'" % describe_out + return pieces + + # tag + full_tag = mo.group(1) + if not full_tag.startswith(tag_prefix): + if verbose: + fmt = "tag '%s' doesn't start with prefix '%s'" + print(fmt % (full_tag, tag_prefix)) + pieces["error"] = "tag '%s' doesn't start with prefix '%s'" % ( + full_tag, + tag_prefix, + ) + return pieces + pieces["closest-tag"] = full_tag[len(tag_prefix) :] + + # distance: number of commits since tag + pieces["distance"] = int(mo.group(2)) + + # commit: short hex revision ID + pieces["short"] = mo.group(3) + + else: + # HEX: no tags + pieces["closest-tag"] = None + out, rc = runner(GITS, ["rev-list", "HEAD", "--left-right"], cwd=root) + pieces["distance"] = len(out.split()) # total number of commits + + # commit date: see ISO-8601 comment in git_versions_from_keywords() + date = runner(GITS, ["show", "-s", "--format=%ci", "HEAD"], cwd=root)[0].strip() + # Use only the last line. Previous lines may contain GPG signature + # information. + date = date.splitlines()[-1] + pieces["date"] = date.strip().replace(" ", "T", 1).replace(" ", "", 1) + + return pieces + + +def plus_or_dot(pieces: Dict[str, Any]) -> str: + """Return a + if we don't already have one, else return a .""" + if "+" in pieces.get("closest-tag", ""): + return "." + return "+" + + +def render_pep440(pieces: Dict[str, Any]) -> str: + """Build up version string, with post-release "local version identifier". + + Our goal: TAG[+DISTANCE.gHEX[.dirty]] . Note that if you + get a tagged build and then dirty it, you'll get TAG+0.gHEX.dirty + + Exceptions: + 1: no tags. git_describe was just HEX. 0+untagged.DISTANCE.gHEX[.dirty] + """ + if pieces["closest-tag"]: + rendered = pieces["closest-tag"] + if pieces["distance"] or pieces["dirty"]: + rendered += plus_or_dot(pieces) + rendered += "%d.g%s" % (pieces["distance"], pieces["short"]) + if pieces["dirty"]: + rendered += ".dirty" + else: + # exception #1 + rendered = "0+untagged.%d.g%s" % (pieces["distance"], pieces["short"]) + if pieces["dirty"]: + rendered += ".dirty" + return rendered + + +def render_pep440_branch(pieces: Dict[str, Any]) -> str: + """TAG[[.dev0]+DISTANCE.gHEX[.dirty]] . + + The ".dev0" means not master branch. Note that .dev0 sorts backwards + (a feature branch will appear "older" than the master branch). + + Exceptions: + 1: no tags. 0[.dev0]+untagged.DISTANCE.gHEX[.dirty] + """ + if pieces["closest-tag"]: + rendered = pieces["closest-tag"] + if pieces["distance"] or pieces["dirty"]: + if pieces["branch"] != "master": + rendered += ".dev0" + rendered += plus_or_dot(pieces) + rendered += "%d.g%s" % (pieces["distance"], pieces["short"]) + if pieces["dirty"]: + rendered += ".dirty" + else: + # exception #1 + rendered = "0" + if pieces["branch"] != "master": + rendered += ".dev0" + rendered += "+untagged.%d.g%s" % (pieces["distance"], pieces["short"]) + if pieces["dirty"]: + rendered += ".dirty" + return rendered + + +def pep440_split_post(ver: str) -> Tuple[str, Optional[int]]: + """Split pep440 version string at the post-release segment. + + Returns the release segments before the post-release and the + post-release version number (or -1 if no post-release segment is present). + """ + vc = str.split(ver, ".post") + return vc[0], int(vc[1] or 0) if len(vc) == 2 else None + + +def render_pep440_pre(pieces: Dict[str, Any]) -> str: + """TAG[.postN.devDISTANCE] -- No -dirty. + + Exceptions: + 1: no tags. 0.post0.devDISTANCE + """ + if pieces["closest-tag"]: + if pieces["distance"]: + # update the post release segment + tag_version, post_version = pep440_split_post(pieces["closest-tag"]) + rendered = tag_version + if post_version is not None: + rendered += ".post%d.dev%d" % (post_version + 1, pieces["distance"]) + else: + rendered += ".post0.dev%d" % (pieces["distance"]) + else: + # no commits, use the tag as the version + rendered = pieces["closest-tag"] + else: + # exception #1 + rendered = "0.post0.dev%d" % pieces["distance"] + return rendered + + +def render_pep440_post(pieces: Dict[str, Any]) -> str: + """TAG[.postDISTANCE[.dev0]+gHEX] . + + The ".dev0" means dirty. Note that .dev0 sorts backwards + (a dirty tree will appear "older" than the corresponding clean one), + but you shouldn't be releasing software with -dirty anyways. + + Exceptions: + 1: no tags. 0.postDISTANCE[.dev0] + """ + if pieces["closest-tag"]: + rendered = pieces["closest-tag"] + if pieces["distance"] or pieces["dirty"]: + rendered += ".post%d" % pieces["distance"] + if pieces["dirty"]: + rendered += ".dev0" + rendered += plus_or_dot(pieces) + rendered += "g%s" % pieces["short"] + else: + # exception #1 + rendered = "0.post%d" % pieces["distance"] + if pieces["dirty"]: + rendered += ".dev0" + rendered += "+g%s" % pieces["short"] + return rendered + + +def render_pep440_post_branch(pieces: Dict[str, Any]) -> str: + """TAG[.postDISTANCE[.dev0]+gHEX[.dirty]] . + + The ".dev0" means not master branch. + + Exceptions: + 1: no tags. 0.postDISTANCE[.dev0]+gHEX[.dirty] + """ + if pieces["closest-tag"]: + rendered = pieces["closest-tag"] + if pieces["distance"] or pieces["dirty"]: + rendered += ".post%d" % pieces["distance"] + if pieces["branch"] != "master": + rendered += ".dev0" + rendered += plus_or_dot(pieces) + rendered += "g%s" % pieces["short"] + if pieces["dirty"]: + rendered += ".dirty" + else: + # exception #1 + rendered = "0.post%d" % pieces["distance"] + if pieces["branch"] != "master": + rendered += ".dev0" + rendered += "+g%s" % pieces["short"] + if pieces["dirty"]: + rendered += ".dirty" + return rendered + + +def render_pep440_old(pieces: Dict[str, Any]) -> str: + """TAG[.postDISTANCE[.dev0]] . + + The ".dev0" means dirty. + + Exceptions: + 1: no tags. 0.postDISTANCE[.dev0] + """ + if pieces["closest-tag"]: + rendered = pieces["closest-tag"] + if pieces["distance"] or pieces["dirty"]: + rendered += ".post%d" % pieces["distance"] + if pieces["dirty"]: + rendered += ".dev0" + else: + # exception #1 + rendered = "0.post%d" % pieces["distance"] + if pieces["dirty"]: + rendered += ".dev0" + return rendered + + +def render_git_describe(pieces: Dict[str, Any]) -> str: + """TAG[-DISTANCE-gHEX][-dirty]. + + Like 'git describe --tags --dirty --always'. + + Exceptions: + 1: no tags. HEX[-dirty] (note: no 'g' prefix) + """ + if pieces["closest-tag"]: + rendered = pieces["closest-tag"] + if pieces["distance"]: + rendered += "-%d-g%s" % (pieces["distance"], pieces["short"]) + else: + # exception #1 + rendered = pieces["short"] + if pieces["dirty"]: + rendered += "-dirty" + return rendered + + +def render_git_describe_long(pieces: Dict[str, Any]) -> str: + """TAG-DISTANCE-gHEX[-dirty]. + + Like 'git describe --tags --dirty --always -long'. + The distance/hash is unconditional. + + Exceptions: + 1: no tags. HEX[-dirty] (note: no 'g' prefix) + """ + if pieces["closest-tag"]: + rendered = pieces["closest-tag"] + rendered += "-%d-g%s" % (pieces["distance"], pieces["short"]) + else: + # exception #1 + rendered = pieces["short"] + if pieces["dirty"]: + rendered += "-dirty" + return rendered + + +def render(pieces: Dict[str, Any], style: str) -> Dict[str, Any]: + """Render the given version pieces into the requested style.""" + if pieces["error"]: + return { + "version": "unknown", + "full-revisionid": pieces.get("long"), + "dirty": None, + "error": pieces["error"], + "date": None, + } + + if not style or style == "default": + style = "pep440" # the default + + if style == "pep440": + rendered = render_pep440(pieces) + elif style == "pep440-branch": + rendered = render_pep440_branch(pieces) + elif style == "pep440-pre": + rendered = render_pep440_pre(pieces) + elif style == "pep440-post": + rendered = render_pep440_post(pieces) + elif style == "pep440-post-branch": + rendered = render_pep440_post_branch(pieces) + elif style == "pep440-old": + rendered = render_pep440_old(pieces) + elif style == "git-describe": + rendered = render_git_describe(pieces) + elif style == "git-describe-long": + rendered = render_git_describe_long(pieces) + else: + raise ValueError("unknown style '%s'" % style) + + return { + "version": rendered, + "full-revisionid": pieces["long"], + "dirty": pieces["dirty"], + "error": None, + "date": pieces.get("date"), + } + + +def get_versions() -> Dict[str, Any]: + """Get version information or return default if unable to do so.""" + # I am in _version.py, which lives at ROOT/VERSIONFILE_SOURCE. If we have + # __file__, we can work backwards from there to the root. Some + # py2exe/bbfreeze/non-CPython implementations don't do __file__, in which + # case we can only use expanded keywords. + + cfg = get_config() + verbose = cfg.verbose + + try: + return git_versions_from_keywords(get_keywords(), cfg.tag_prefix, verbose) + except NotThisMethod: + pass + + try: + root = os.path.realpath(__file__) + # versionfile_source is the relative path from the top of the source + # tree (where the .git directory might live) to this file. Invert + # this to find the root from __file__. + for _ in cfg.versionfile_source.split("/"): + root = os.path.dirname(root) + except NameError: + return { + "version": "0+unknown", + "full-revisionid": None, + "dirty": None, + "error": "unable to find root of source tree", + "date": None, + } + + try: + pieces = git_pieces_from_vcs(cfg.tag_prefix, root, verbose) + return render(pieces, cfg.style) + except NotThisMethod: + pass + + try: + if cfg.parentdir_prefix: + return versions_from_parentdir(cfg.parentdir_prefix, root, verbose) + except NotThisMethod: + pass + + return { + "version": "0+unknown", + "full-revisionid": None, + "dirty": None, + "error": "unable to compute version", + "date": None, + } diff --git a/pyproject.toml b/pyproject.toml new file mode 100644 index 0000000..f7ca374 --- /dev/null +++ b/pyproject.toml @@ -0,0 +1,53 @@ +[build-system] +requires = [ + "pyiron_base", + "setuptools", + "versioneer[toml]==0.29", +] +build-backend = "setuptools.build_meta" + +[project] +name = "pyiron_module_template" +description = "pyiron_module_template - Your pyiron-like module." +readme = "docs/README.md" +keywords = [ "pyiron",] +requires-python = ">=3.9, <3.13" +classifiers = [ + "Development Status :: 3 - Alpha", + "Topic :: Scientific/Engineering", + "License :: OSI Approved :: BSD License", + "Intended Audience :: Science/Research", + "Operating System :: OS Independent", + "Programming Language :: Python :: 3.9", + "Programming Language :: Python :: 3.10", + "Programming Language :: Python :: 3.11", + "Programming Language :: Python :: 3.12", +] +dependencies = [ + "pyiron_base==0.8.3" +] +dynamic = [ "version",] +authors = [ + { name = "Lorem Ipsum", email = "lorem@ipsum.com" }, +] + +[project.license] +file = "LICENSE" + +[project.urls] +Homepage = "https://pyiron.org/" +Documentation = "https://pyiron_module_template.readthedocs.io" +Repository = "https://github.com/pyiron/pyiron_module_template" + +[tool.versioneer] +VCS = "git" +style = "pep440-pre" +versionfile_source = "pyiron_module_template/_version.py" +parentdir_prefix = "pyiron_module_template" +tag_prefix = "pyiron_module_template-" + +[tool.setuptools.packages.find] +include = [ "pyiron_module_template*",] + +[tool.setuptools.dynamic.version] +attr = "pyiron_module_template.__version__" diff --git a/setup.py b/setup.py new file mode 100644 index 0000000..edb08a3 --- /dev/null +++ b/setup.py @@ -0,0 +1,8 @@ +from setuptools import setup + +import versioneer + +setup( + version=versioneer.get_version(), + cmdclass=versioneer.get_cmdclass(), +) \ No newline at end of file diff --git a/tests/__init__.py b/tests/__init__.py new file mode 100644 index 0000000..e69de29 diff --git a/tests/benchmark/__init__.py b/tests/benchmark/__init__.py new file mode 100644 index 0000000..102f047 --- /dev/null +++ b/tests/benchmark/__init__.py @@ -0,0 +1,3 @@ +""" +Timed tests to make sure critical components stay sufficiently efficient. +""" \ No newline at end of file diff --git a/tests/benchmark/test_benchmark.py b/tests/benchmark/test_benchmark.py new file mode 100644 index 0000000..9c25ae2 --- /dev/null +++ b/tests/benchmark/test_benchmark.py @@ -0,0 +1,6 @@ +import unittest + + +class TestNothing(unittest.TestCase): + def test_nothing(self): + self.assertTrue(True) diff --git a/tests/integration/__init__.py b/tests/integration/__init__.py new file mode 100644 index 0000000..85f3594 --- /dev/null +++ b/tests/integration/__init__.py @@ -0,0 +1,3 @@ +""" +Large and potentially slower tests to check how the pieces fit together. +""" \ No newline at end of file diff --git a/tests/integration/test_integration.py b/tests/integration/test_integration.py new file mode 100644 index 0000000..9c25ae2 --- /dev/null +++ b/tests/integration/test_integration.py @@ -0,0 +1,6 @@ +import unittest + + +class TestNothing(unittest.TestCase): + def test_nothing(self): + self.assertTrue(True) diff --git a/tests/integration/test_readme.py b/tests/integration/test_readme.py new file mode 100644 index 0000000..443de9b --- /dev/null +++ b/tests/integration/test_readme.py @@ -0,0 +1,20 @@ +import doctest +import unittest + + +def load_tests(loader, tests, ignore): + tests.addTests(doctest.DocFileSuite("../../docs/README.md")) + return tests + + +class TestTriggerFromIDE(unittest.TestCase): + """ + Just so we can instruct it to run unit tests here with a gui run command on the file + """ + + def test_void(self): + pass + + +if __name__ == '__main__': + unittest.main() diff --git a/tests/unit/__init__.py b/tests/unit/__init__.py new file mode 100644 index 0000000..cc7dda6 --- /dev/null +++ b/tests/unit/__init__.py @@ -0,0 +1,3 @@ +""" +Small tests run, relatively fast tests for checking individual bits of the code base. +""" \ No newline at end of file diff --git a/tests/unit/test_tests.py b/tests/unit/test_tests.py new file mode 100644 index 0000000..2d9f5a8 --- /dev/null +++ b/tests/unit/test_tests.py @@ -0,0 +1,9 @@ +import unittest +import pyiron_module_template + + +class TestVersion(unittest.TestCase): + def test_version(self): + version = pyiron_module_template.__version__ + print(version) + self.assertTrue(version.startswith('0')) diff --git a/update_module_name.sh b/update_module_name.sh new file mode 100644 index 0000000..3d0e27c --- /dev/null +++ b/update_module_name.sh @@ -0,0 +1,26 @@ +#!/bin/bash +# Mac users: You [may first need to install gnu-sed](https://github.com/MigleSur/GenAPI/issues/8) + +module_name="pyiron_IntendedModuleName" +rst_delimit="=========================" # This should be as many '=' as the name length. + +for file in .binder/postBuild \ + .github/ISSUE_TEMPLATE/*.md \ + docs/conf.py \ + docs/index.rst \ + notebooks/example.ipynb \ + pyiron_module_template/_version.py \ + tests/unit/test_tests.py \ + .coveragerc \ + .gitattributes \ + MANIFEST.in \ + pyproject.toml +do + sed -i "s/pyiron_module_template/${module_name}/g" ${file} + sed -i "s/======================/${rst_delimit}/g" ${file} +done + + +mv pyiron_module_template ${module_name} + +rm update_module_name.sh