extract-clusters-step 2026.9.17__tar.gz

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  1. extract_clusters_step-2026.9.17/AUTHORS.rst +5 -0
  2. extract_clusters_step-2026.9.17/CONTRIBUTING.rst +113 -0
  3. extract_clusters_step-2026.9.17/HISTORY.rst +19 -0
  4. extract_clusters_step-2026.9.17/LICENSE +31 -0
  5. extract_clusters_step-2026.9.17/MANIFEST.in +14 -0
  6. extract_clusters_step-2026.9.17/PKG-INFO +142 -0
  7. extract_clusters_step-2026.9.17/README.rst +76 -0
  8. extract_clusters_step-2026.9.17/docs/Makefile +177 -0
  9. extract_clusters_step-2026.9.17/docs/authors.rst +1 -0
  10. extract_clusters_step-2026.9.17/docs/conf.py +276 -0
  11. extract_clusters_step-2026.9.17/docs/contributing.rst +1 -0
  12. extract_clusters_step-2026.9.17/docs/developer/campaigns/2026-09-17/index.rst +91 -0
  13. extract_clusters_step-2026.9.17/docs/developer/index.rst +32 -0
  14. extract_clusters_step-2026.9.17/docs/history.rst +1 -0
  15. extract_clusters_step-2026.9.17/docs/index.rst +29 -0
  16. extract_clusters_step-2026.9.17/docs/installation.rst +51 -0
  17. extract_clusters_step-2026.9.17/docs/make.bat +242 -0
  18. extract_clusters_step-2026.9.17/docs/readme.rst +1 -0
  19. extract_clusters_step-2026.9.17/docs/usage.rst +7 -0
  20. extract_clusters_step-2026.9.17/docs/user/index.rst +76 -0
  21. extract_clusters_step-2026.9.17/extract_clusters_step/__init__.py +37 -0
  22. extract_clusters_step-2026.9.17/extract_clusters_step/_version.py +21 -0
  23. extract_clusters_step-2026.9.17/extract_clusters_step/cluster_sampling.py +638 -0
  24. extract_clusters_step-2026.9.17/extract_clusters_step/data/properties.csv +8 -0
  25. extract_clusters_step-2026.9.17/extract_clusters_step/data/references.bib +40 -0
  26. extract_clusters_step-2026.9.17/extract_clusters_step/extract_clusters.py +508 -0
  27. extract_clusters_step-2026.9.17/extract_clusters_step/extract_clusters_parameters.py +280 -0
  28. extract_clusters_step-2026.9.17/extract_clusters_step/extract_clusters_step.py +100 -0
  29. extract_clusters_step-2026.9.17/extract_clusters_step/metadata.py +12 -0
  30. extract_clusters_step-2026.9.17/extract_clusters_step/tk_extract_clusters.py +345 -0
  31. extract_clusters_step-2026.9.17/extract_clusters_step.egg-info/PKG-INFO +142 -0
  32. extract_clusters_step-2026.9.17/extract_clusters_step.egg-info/SOURCES.txt +47 -0
  33. extract_clusters_step-2026.9.17/extract_clusters_step.egg-info/dependency_links.txt +1 -0
  34. extract_clusters_step-2026.9.17/extract_clusters_step.egg-info/entry_points.txt +5 -0
  35. extract_clusters_step-2026.9.17/extract_clusters_step.egg-info/requires.txt +6 -0
  36. extract_clusters_step-2026.9.17/extract_clusters_step.egg-info/top_level.txt +1 -0
  37. extract_clusters_step-2026.9.17/extract_clusters_step.egg-info/zip-safe +1 -0
  38. extract_clusters_step-2026.9.17/requirements.txt +6 -0
  39. extract_clusters_step-2026.9.17/requirements_dev.txt +10 -0
  40. extract_clusters_step-2026.9.17/requirements_install.txt +7 -0
  41. extract_clusters_step-2026.9.17/setup.cfg +27 -0
  42. extract_clusters_step-2026.9.17/setup.py +87 -0
  43. extract_clusters_step-2026.9.17/tests/__init__.py +3 -0
  44. extract_clusters_step-2026.9.17/tests/conftest.py +90 -0
  45. extract_clusters_step-2026.9.17/tests/test_cluster_sampling.py +126 -0
  46. extract_clusters_step-2026.9.17/tests/test_extract_clusters_step.py +78 -0
  47. extract_clusters_step-2026.9.17/tests/test_extract_nmers.py +256 -0
  48. extract_clusters_step-2026.9.17/versioneer.py +1883 -0
@@ -0,0 +1,5 @@
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+ Development Team
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+ ----------------
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+
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+ * Paul Saxe <psaxe@molssi.org> (Lead)
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+ * Why don't you join the team? Become a contributor!
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+ .. highlight:: shell
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+
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+ ============
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+ Contributing
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+ ============
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+
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+ Contributions are welcome, and they are greatly appreciated! Every
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+ little bit helps, and credit will always be given.
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+
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+ You can contribute in many ways:
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+
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+ Types of Contributions
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+ ----------------------
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+
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+ Report Bugs
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+ ~~~~~~~~~~~
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+
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+ Report bugs at https://github.com/molssi-seamm/extract_clusters_step/issues.
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+
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+ If you are reporting a bug, please include:
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+
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+ * Your operating system name and version.
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+ * Any details about your local setup that might be helpful in troubleshooting.
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+ * Detailed steps to reproduce the bug.
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+
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+ Fix Bugs
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+ ~~~~~~~~
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+
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+ Look through the GitHub issues for bugs. Anything tagged with "bug"
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+ and "help wanted" is open to whoever wants to implement it.
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+
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+ Implement Features
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+ ~~~~~~~~~~~~~~~~~~
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+
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+ Look through the GitHub issues for features. Anything tagged with "enhancement"
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+ and "help wanted" is open to whoever wants to implement it.
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+
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+ Write Documentation
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+ ~~~~~~~~~~~~~~~~~~~
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+
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+ Extract Clusters Step could always use more documentation, whether as part of the
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+ official Extract Clusters Step docs, in docstrings, or even on the web in blog posts,
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+ articles, and such.
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+
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+ Submit Feedback
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+ ~~~~~~~~~~~~~~~
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+
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+ The best way to send feedback is to file an issue at https://github.com/molssi-seamm/extract_clusters_step/issues.
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+
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+ If you are proposing a feature:
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+
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+ * Explain in detail how it would work.
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+ * Keep the scope as narrow as possible, to make it easier to implement.
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+ * Remember that this is a volunteer-driven project, and that contributions
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+ are welcome :)
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+
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+ Get Started!
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+ ------------
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+
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+ Ready to contribute? Here's how to set up `extract_clusters_step` for local development.
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+
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+ 1. Fork the `extract_clusters_step` repo on GitHub.
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+ 2. Clone your fork locally::
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+
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+ $ git clone git@github.com:your_name_here/extract_clusters_step.git
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+
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+ 3. Install your local copy into a virtualenv. Assuming you have virtualenvwrapper installed, this is how you set up your fork for local development::
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+
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+ $ mkvirtualenv extract_clusters_step
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+ $ cd extract_clusters_step/
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+ $ python setup.py develop
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+
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+ 4. Create a branch for local development::
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+
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+ $ git checkout -b name-of-your-bugfix-or-feature
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+
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+ Now you can make your changes locally.
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+
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+ 5. When you're done making changes, check that your changes pass flake8 and the tests, including testing other Python versions with tox::
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+
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+ $ flake8 extract_clusters_step tests
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+ $ python setup.py test or py.test
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+ $ tox
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+
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+ To get flake8 and tox, just pip install them into your virtualenv.
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+
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+ 6. Commit your changes and push your branch to GitHub::
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+
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+ $ git add .
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+ $ git commit -m "Your detailed description of your changes."
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+ $ git push origin name-of-your-bugfix-or-feature
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+
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+ 7. Submit a pull request through the GitHub website.
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+
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+ Pull Request Guidelines
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+ -----------------------
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+
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+ Before you submit a pull request, check that it meets these guidelines:
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+
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+ 1. The pull request should include tests.
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+ 2. If the pull request adds functionality, the docs should be updated. Put
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+ your new functionality into a function with a docstring, and add the
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+ feature to the list in README.rst.
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+ 3. The pull request should work for Python 2.6, 2.7, 3.3, 3.4 and 3.5, and for PyPy. Check
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+ https://travis-ci.org/molssi-seamm/extract_clusters_step/pull_requests
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+ and make sure that the tests pass for all supported Python versions.
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+
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+ Tips
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+ ----
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+
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+ To run a subset of tests::
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+
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+ $ py.test tests.test_extract_clusters_step
@@ -0,0 +1,19 @@
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+ =======
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+ History
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+ =======
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+ 2026.9.17 -- Initial release of the Extract Clusters step
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+ * Extracts n-molecule clusters (trimers, tetramers, ... larger n-mers) from the
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+ current, typically periodic, condensed-phase configuration as unwrapped,
7
+ centred, non-periodic configurations in a new system, e.g. many-body training
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+ data and diagnostics for machine-learned force fields.
9
+ * Clusters are connected subgraphs of a molecular contact graph (molecules are in
10
+ contact if their contact atoms are within a cutoff, minimum image), so chains,
11
+ rings and stars all occur; several sizes can be extracted from one frame.
12
+ * Optional stratification so the set is flat in the radius of gyration or the
13
+ largest centroid separation, with bin edges from equal quantiles of a pilot
14
+ sample or given explicitly, and optional balancing over the contact-graph
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+ motif.
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+ * Provenance on every cluster: unique names ``<frame>_<seed>_<molecules>`` and
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+ ``#ExtractClusters#scan`` properties (size, spread, motif, contacts, bin,
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+ source molecules) that survive SDF/extxyz export, plus a ``clusters.csv`` per
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+ step.
@@ -0,0 +1,31 @@
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+
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+ BSD 3-Clause License
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+
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+ Copyright (c) 2026, Paul Saxe
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+ All rights reserved.
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+
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+ Redistribution and use in source and binary forms, with or without
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+ modification, are permitted provided that the following conditions are met:
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+
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+ 1. Redistributions of source code must retain the above copyright notice, this
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+ list of conditions and the following disclaimer.
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+
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+ 2. Redistributions in binary form must reproduce the above copyright notice,
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+ this list of conditions and the following disclaimer in the documentation
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+ and/or other materials provided with the distribution.
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+
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+ 3. Neither the name of the copyright holder nor the names of its
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+ contributors may be used to endorse or promote products derived from
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+ this software without specific prior written permission.
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+
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+ THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS"
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+ AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
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+ IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
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+ DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE
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+ FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL
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+ DAMAGES (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR
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+ SERVICES; LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER
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+ CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY,
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+ OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE
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+ OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
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+
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+ include AUTHORS.rst
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+ include CONTRIBUTING.rst
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+ include HISTORY.rst
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+ include LICENSE
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+ include README.rst
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+ include requirements*
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+ include versioneer.py
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+
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+ recursive-include extract_clusters_step/data *
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+ recursive-include tests *
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+ recursive-include docs *.rst conf.py Makefile make.bat *.jpg *.png *.gif
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+
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+ recursive-exclude * __pycache__
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+ recursive-exclude * *.py[co]
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+ Metadata-Version: 2.4
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+ Name: extract_clusters_step
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+ Version: 2026.9.17
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+ Summary: A SEAMM plugin for A SEAMM plug-in for extracting molecular clusters from a periodic cell of molecules
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+ Home-page: https://github.com/molssi-seamm/extract_clusters_step
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+ Author: Paul Saxe
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+ Author-email: psaxe@molssi.org
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+ License: BSD-3-Clause
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+ Keywords: SEAMM,SEAMMplugin,flowchart
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+ Platform: Linux
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+ Platform: Mac OS-X
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+ Platform: Unix
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+ Platform: Windows
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+ Classifier: Environment :: Plugins
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+ Classifier: Development Status :: 2 - Pre-Alpha
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+ Classifier: Intended Audience :: Science/Research
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+ Classifier: Topic :: Scientific/Engineering :: Chemistry
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+ Classifier: Topic :: Scientific/Engineering :: Physics
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+ Classifier: License :: OSI Approved :: BSD License
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+ Classifier: Natural Language :: English
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+ Classifier: Programming Language :: Python :: 3 :: Only
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+ Classifier: Programming Language :: Python :: 3.8
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+ Classifier: Programming Language :: Python :: 3.9
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+ Description-Content-Type: text/x-rst
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+ License-File: LICENSE
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+ License-File: AUTHORS.rst
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+ Requires-Dist: molsystem
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+ Requires-Dist: numpy
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+ Requires-Dist: scipy
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+ Requires-Dist: seamm
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+ Requires-Dist: seamm-util
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+ Requires-Dist: seamm-widgets
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+ Dynamic: author
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+ Dynamic: author-email
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+ Dynamic: classifier
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+ Dynamic: description
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+ Dynamic: description-content-type
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+ Dynamic: home-page
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+ Dynamic: keywords
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+ Dynamic: license
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+ Dynamic: license-file
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+ Dynamic: platform
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+ Dynamic: requires-dist
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+ Dynamic: summary
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+
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+ ==============================
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+ SEAMM Extract Clusters Plug-in
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+ ==============================
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+
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+ .. image:: https://img.shields.io/github/issues-pr-raw/molssi-seamm/extract_clusters_step
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+ :target: https://github.com/molssi-seamm/extract_clusters_step/pulls
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+ :alt: GitHub pull requests
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+
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+ .. image:: https://github.com/molssi-seamm/extract_clusters_step/workflows/CI/badge.svg
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+ :target: https://github.com/molssi-seamm/extract_clusters_step/actions
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+ :alt: Build Status
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+
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+ .. image:: https://codecov.io/gh/molssi-seamm/extract_clusters_step/branch/master/graph/badge.svg
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+ :target: https://codecov.io/gh/molssi-seamm/extract_clusters_step
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+ :alt: Code Coverage
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+
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+ .. image:: https://img.shields.io/lgtm/grade/python/g/molssi-seamm/extract_clusters_step.svg?logo=lgtm&logoWidth=18
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+ :target: https://lgtm.com/projects/g/molssi-seamm/extract_clusters_step/context:python
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+ :alt: Code Quality
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+
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+ .. image:: https://github.com/molssi-seamm/extract_clusters_step/workflows/Documentation/badge.svg
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+ :target: https://molssi-seamm.github.io/extract_clusters_step/index.html
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+ :alt: Documentation Status
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+
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+ .. image:: https://pyup.io/repos/github/molssi-seamm/extract_clusters_step/shield.svg
71
+ :target: https://pyup.io/repos/github/molssi-seamm/extract_clusters_step/
72
+ :alt: Updates for Dependencies
73
+
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+ .. image:: https://img.shields.io/pypi/v/extract_clusters_step.svg
75
+ :target: https://pypi.python.org/pypi/extract_clusters_step
76
+ :alt: PyPi VERSION
77
+
78
+ A SEAMM plug-in for extracting molecular clusters (trimers, tetramers, ... larger
79
+ n-mers) from a condensed-phase, typically periodic, configuration as unwrapped,
80
+ non-periodic structures -- e.g. many-body training data and diagnostics for
81
+ machine-learned force fields.
82
+
83
+ * Free software: BSD-3-Clause
84
+ * Documentation: https://molssi-seamm.github.io/extract_clusters_step/index.html
85
+ * Code: https://github.com/molssi-seamm/extract_clusters_step
86
+
87
+ Features
88
+ --------
89
+
90
+ * Clusters are **connected subgraphs of a molecular contact graph** (molecules
91
+ are in contact if their contact atoms are within a cutoff, minimum image), so
92
+ chains, rings and stars all occur -- not just the most compact cluster.
93
+ * Any cluster size, and several sizes per frame (e.g. ``3, 4``).
94
+ * **Stratification** so the set is flat in a spread coordinate (radius of
95
+ gyration or largest centroid separation), with bin edges from equal quantiles
96
+ of a pilot sample or given explicitly; optional balancing over the
97
+ contact-graph motif.
98
+ * Clusters are unwrapped across the periodic boundary, centred, non-periodic,
99
+ with molecules and bonds intact.
100
+ * Provenance on every configuration: unique names
101
+ ``<frame>_<seed>_<m1-m2-...>`` and ``#ExtractClusters#scan`` properties (size,
102
+ spread, motif, contacts, source molecules) that survive SDF/extxyz export;
103
+ a ``clusters.csv`` summary per step.
104
+ * Works on any cell (orthorhombic fast path via a periodic KD-tree; exact
105
+ minimum image otherwise) and on non-periodic sources.
106
+
107
+ Acknowledgements
108
+ ----------------
109
+
110
+ This package was created with Cookiecutter_ and the
111
+ `molssi-seamm/cookiecutter-seamm-plugin`_ project template.
112
+
113
+ .. _Cookiecutter: https://github.com/audreyr/cookiecutter
114
+ .. _`molssi-seamm/cookiecutter-seamm-plugin`: https://github.com/molssi-seamm/cookiecutter-seamm-plugin
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+
116
+ Developed by the Molecular Sciences Software Institute (MolSSI_),
117
+ which receives funding from the `National Science Foundation`_ under
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+ award ACI-1547580
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+
120
+ .. _MolSSI: https://molssi.org
121
+ .. _`National Science Foundation`: https://www.nsf.gov
122
+
123
+
124
+ =======
125
+ History
126
+ =======
127
+ 2026.9.17 -- Initial release of the Extract Clusters step
128
+ * Extracts n-molecule clusters (trimers, tetramers, ... larger n-mers) from the
129
+ current, typically periodic, condensed-phase configuration as unwrapped,
130
+ centred, non-periodic configurations in a new system, e.g. many-body training
131
+ data and diagnostics for machine-learned force fields.
132
+ * Clusters are connected subgraphs of a molecular contact graph (molecules are in
133
+ contact if their contact atoms are within a cutoff, minimum image), so chains,
134
+ rings and stars all occur; several sizes can be extracted from one frame.
135
+ * Optional stratification so the set is flat in the radius of gyration or the
136
+ largest centroid separation, with bin edges from equal quantiles of a pilot
137
+ sample or given explicitly, and optional balancing over the contact-graph
138
+ motif.
139
+ * Provenance on every cluster: unique names ``<frame>_<seed>_<molecules>`` and
140
+ ``#ExtractClusters#scan`` properties (size, spread, motif, contacts, bin,
141
+ source molecules) that survive SDF/extxyz export, plus a ``clusters.csv`` per
142
+ step.
@@ -0,0 +1,76 @@
1
+ ==============================
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+ SEAMM Extract Clusters Plug-in
3
+ ==============================
4
+
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+ .. image:: https://img.shields.io/github/issues-pr-raw/molssi-seamm/extract_clusters_step
6
+ :target: https://github.com/molssi-seamm/extract_clusters_step/pulls
7
+ :alt: GitHub pull requests
8
+
9
+ .. image:: https://github.com/molssi-seamm/extract_clusters_step/workflows/CI/badge.svg
10
+ :target: https://github.com/molssi-seamm/extract_clusters_step/actions
11
+ :alt: Build Status
12
+
13
+ .. image:: https://codecov.io/gh/molssi-seamm/extract_clusters_step/branch/master/graph/badge.svg
14
+ :target: https://codecov.io/gh/molssi-seamm/extract_clusters_step
15
+ :alt: Code Coverage
16
+
17
+ .. image:: https://img.shields.io/lgtm/grade/python/g/molssi-seamm/extract_clusters_step.svg?logo=lgtm&logoWidth=18
18
+ :target: https://lgtm.com/projects/g/molssi-seamm/extract_clusters_step/context:python
19
+ :alt: Code Quality
20
+
21
+ .. image:: https://github.com/molssi-seamm/extract_clusters_step/workflows/Documentation/badge.svg
22
+ :target: https://molssi-seamm.github.io/extract_clusters_step/index.html
23
+ :alt: Documentation Status
24
+
25
+ .. image:: https://pyup.io/repos/github/molssi-seamm/extract_clusters_step/shield.svg
26
+ :target: https://pyup.io/repos/github/molssi-seamm/extract_clusters_step/
27
+ :alt: Updates for Dependencies
28
+
29
+ .. image:: https://img.shields.io/pypi/v/extract_clusters_step.svg
30
+ :target: https://pypi.python.org/pypi/extract_clusters_step
31
+ :alt: PyPi VERSION
32
+
33
+ A SEAMM plug-in for extracting molecular clusters (trimers, tetramers, ... larger
34
+ n-mers) from a condensed-phase, typically periodic, configuration as unwrapped,
35
+ non-periodic structures -- e.g. many-body training data and diagnostics for
36
+ machine-learned force fields.
37
+
38
+ * Free software: BSD-3-Clause
39
+ * Documentation: https://molssi-seamm.github.io/extract_clusters_step/index.html
40
+ * Code: https://github.com/molssi-seamm/extract_clusters_step
41
+
42
+ Features
43
+ --------
44
+
45
+ * Clusters are **connected subgraphs of a molecular contact graph** (molecules
46
+ are in contact if their contact atoms are within a cutoff, minimum image), so
47
+ chains, rings and stars all occur -- not just the most compact cluster.
48
+ * Any cluster size, and several sizes per frame (e.g. ``3, 4``).
49
+ * **Stratification** so the set is flat in a spread coordinate (radius of
50
+ gyration or largest centroid separation), with bin edges from equal quantiles
51
+ of a pilot sample or given explicitly; optional balancing over the
52
+ contact-graph motif.
53
+ * Clusters are unwrapped across the periodic boundary, centred, non-periodic,
54
+ with molecules and bonds intact.
55
+ * Provenance on every configuration: unique names
56
+ ``<frame>_<seed>_<m1-m2-...>`` and ``#ExtractClusters#scan`` properties (size,
57
+ spread, motif, contacts, source molecules) that survive SDF/extxyz export;
58
+ a ``clusters.csv`` summary per step.
59
+ * Works on any cell (orthorhombic fast path via a periodic KD-tree; exact
60
+ minimum image otherwise) and on non-periodic sources.
61
+
62
+ Acknowledgements
63
+ ----------------
64
+
65
+ This package was created with Cookiecutter_ and the
66
+ `molssi-seamm/cookiecutter-seamm-plugin`_ project template.
67
+
68
+ .. _Cookiecutter: https://github.com/audreyr/cookiecutter
69
+ .. _`molssi-seamm/cookiecutter-seamm-plugin`: https://github.com/molssi-seamm/cookiecutter-seamm-plugin
70
+
71
+ Developed by the Molecular Sciences Software Institute (MolSSI_),
72
+ which receives funding from the `National Science Foundation`_ under
73
+ award ACI-1547580
74
+
75
+ .. _MolSSI: https://molssi.org
76
+ .. _`National Science Foundation`: https://www.nsf.gov
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+ # Makefile for Sphinx documentation
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+ #
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+
4
+ # You can set these variables from the command line.
5
+ SPHINXOPTS =
6
+ SPHINXBUILD = sphinx-build
7
+ PAPER =
8
+ BUILDDIR = _build
9
+
10
+ # User-friendly check for sphinx-build
11
+ ifeq ($(shell which $(SPHINXBUILD) >/dev/null 2>&1; echo $$?), 1)
12
+ $(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/)
13
+ endif
14
+
15
+ # Internal variables.
16
+ PAPEROPT_a4 = -D latex_paper_size=a4
17
+ PAPEROPT_letter = -D latex_paper_size=letter
18
+ ALLSPHINXOPTS = -d $(BUILDDIR)/doctrees $(PAPEROPT_$(PAPER)) $(SPHINXOPTS) .
19
+ # the i18n builder cannot share the environment and doctrees with the others
20
+ I18NSPHINXOPTS = $(PAPEROPT_$(PAPER)) $(SPHINXOPTS) .
21
+
22
+ .PHONY: help clean html dirhtml singlehtml pickle json htmlhelp qthelp devhelp epub latex latexpdf text man changes linkcheck doctest gettext
23
+
24
+ help:
25
+ @echo "Please use \`make <target>' where <target> is one of"
26
+ @echo " html to make standalone HTML files"
27
+ @echo " dirhtml to make HTML files named index.html in directories"
28
+ @echo " singlehtml to make a single large HTML file"
29
+ @echo " pickle to make pickle files"
30
+ @echo " json to make JSON files"
31
+ @echo " htmlhelp to make HTML files and a HTML help project"
32
+ @echo " qthelp to make HTML files and a qthelp project"
33
+ @echo " devhelp to make HTML files and a Devhelp project"
34
+ @echo " epub to make an epub"
35
+ @echo " latex to make LaTeX files, you can set PAPER=a4 or PAPER=letter"
36
+ @echo " latexpdf to make LaTeX files and run them through pdflatex"
37
+ @echo " latexpdfja to make LaTeX files and run them through platex/dvipdfmx"
38
+ @echo " text to make text files"
39
+ @echo " man to make manual pages"
40
+ @echo " texinfo to make Texinfo files"
41
+ @echo " info to make Texinfo files and run them through makeinfo"
42
+ @echo " gettext to make PO message catalogs"
43
+ @echo " changes to make an overview of all changed/added/deprecated items"
44
+ @echo " xml to make Docutils-native XML files"
45
+ @echo " pseudoxml to make pseudoxml-XML files for display purposes"
46
+ @echo " linkcheck to check all external links for integrity"
47
+ @echo " doctest to run all doctests embedded in the documentation (if enabled)"
48
+
49
+ clean:
50
+ rm -rf $(BUILDDIR)/*
51
+
52
+ html:
53
+ $(SPHINXBUILD) -b html $(ALLSPHINXOPTS) $(BUILDDIR)/html
54
+ @echo
55
+ @echo "Build finished. The HTML pages are in $(BUILDDIR)/html."
56
+
57
+ dirhtml:
58
+ $(SPHINXBUILD) -b dirhtml $(ALLSPHINXOPTS) $(BUILDDIR)/dirhtml
59
+ @echo
60
+ @echo "Build finished. The HTML pages are in $(BUILDDIR)/dirhtml."
61
+
62
+ singlehtml:
63
+ $(SPHINXBUILD) -b singlehtml $(ALLSPHINXOPTS) $(BUILDDIR)/singlehtml
64
+ @echo
65
+ @echo "Build finished. The HTML page is in $(BUILDDIR)/singlehtml."
66
+
67
+ pickle:
68
+ $(SPHINXBUILD) -b pickle $(ALLSPHINXOPTS) $(BUILDDIR)/pickle
69
+ @echo
70
+ @echo "Build finished; now you can process the pickle files."
71
+
72
+ json:
73
+ $(SPHINXBUILD) -b json $(ALLSPHINXOPTS) $(BUILDDIR)/json
74
+ @echo
75
+ @echo "Build finished; now you can process the JSON files."
76
+
77
+ htmlhelp:
78
+ $(SPHINXBUILD) -b htmlhelp $(ALLSPHINXOPTS) $(BUILDDIR)/htmlhelp
79
+ @echo
80
+ @echo "Build finished; now you can run HTML Help Workshop with the" \
81
+ ".hhp project file in $(BUILDDIR)/htmlhelp."
82
+
83
+ qthelp:
84
+ $(SPHINXBUILD) -b qthelp $(ALLSPHINXOPTS) $(BUILDDIR)/qthelp
85
+ @echo
86
+ @echo "Build finished; now you can run "qcollectiongenerator" with the" \
87
+ ".qhcp project file in $(BUILDDIR)/qthelp, like this:"
88
+ @echo "# qcollectiongenerator $(BUILDDIR)/qthelp/extract_clusters_step.qhcp"
89
+ @echo "To view the help file:"
90
+ @echo "# assistant -collectionFile $(BUILDDIR)/qthelp/extract_clusters_step.qhc"
91
+
92
+ devhelp:
93
+ $(SPHINXBUILD) -b devhelp $(ALLSPHINXOPTS) $(BUILDDIR)/devhelp
94
+ @echo
95
+ @echo "Build finished."
96
+ @echo "To view the help file:"
97
+ @echo "# mkdir -p $$HOME/.local/share/devhelp/extract_clusters_step"
98
+ @echo "# ln -s $(BUILDDIR)/devhelp $$HOME/.local/share/devhelp/extract_clusters_step"
99
+ @echo "# devhelp"
100
+
101
+ epub:
102
+ $(SPHINXBUILD) -b epub $(ALLSPHINXOPTS) $(BUILDDIR)/epub
103
+ @echo
104
+ @echo "Build finished. The epub file is in $(BUILDDIR)/epub."
105
+
106
+ latex:
107
+ $(SPHINXBUILD) -b latex $(ALLSPHINXOPTS) $(BUILDDIR)/latex
108
+ @echo
109
+ @echo "Build finished; the LaTeX files are in $(BUILDDIR)/latex."
110
+ @echo "Run \`make' in that directory to run these through (pdf)latex" \
111
+ "(use \`make latexpdf' here to do that automatically)."
112
+
113
+ latexpdf:
114
+ $(SPHINXBUILD) -b latex $(ALLSPHINXOPTS) $(BUILDDIR)/latex
115
+ @echo "Running LaTeX files through pdflatex..."
116
+ $(MAKE) -C $(BUILDDIR)/latex all-pdf
117
+ @echo "pdflatex finished; the PDF files are in $(BUILDDIR)/latex."
118
+
119
+ latexpdfja:
120
+ $(SPHINXBUILD) -b latex $(ALLSPHINXOPTS) $(BUILDDIR)/latex
121
+ @echo "Running LaTeX files through platex and dvipdfmx..."
122
+ $(MAKE) -C $(BUILDDIR)/latex all-pdf-ja
123
+ @echo "pdflatex finished; the PDF files are in $(BUILDDIR)/latex."
124
+
125
+ text:
126
+ $(SPHINXBUILD) -b text $(ALLSPHINXOPTS) $(BUILDDIR)/text
127
+ @echo
128
+ @echo "Build finished. The text files are in $(BUILDDIR)/text."
129
+
130
+ man:
131
+ $(SPHINXBUILD) -b man $(ALLSPHINXOPTS) $(BUILDDIR)/man
132
+ @echo
133
+ @echo "Build finished. The manual pages are in $(BUILDDIR)/man."
134
+
135
+ texinfo:
136
+ $(SPHINXBUILD) -b texinfo $(ALLSPHINXOPTS) $(BUILDDIR)/texinfo
137
+ @echo
138
+ @echo "Build finished. The Texinfo files are in $(BUILDDIR)/texinfo."
139
+ @echo "Run \`make' in that directory to run these through makeinfo" \
140
+ "(use \`make info' here to do that automatically)."
141
+
142
+ info:
143
+ $(SPHINXBUILD) -b texinfo $(ALLSPHINXOPTS) $(BUILDDIR)/texinfo
144
+ @echo "Running Texinfo files through makeinfo..."
145
+ make -C $(BUILDDIR)/texinfo info
146
+ @echo "makeinfo finished; the Info files are in $(BUILDDIR)/texinfo."
147
+
148
+ gettext:
149
+ $(SPHINXBUILD) -b gettext $(I18NSPHINXOPTS) $(BUILDDIR)/locale
150
+ @echo
151
+ @echo "Build finished. The message catalogs are in $(BUILDDIR)/locale."
152
+
153
+ changes:
154
+ $(SPHINXBUILD) -b changes $(ALLSPHINXOPTS) $(BUILDDIR)/changes
155
+ @echo
156
+ @echo "The overview file is in $(BUILDDIR)/changes."
157
+
158
+ linkcheck:
159
+ $(SPHINXBUILD) -b linkcheck $(ALLSPHINXOPTS) $(BUILDDIR)/linkcheck
160
+ @echo
161
+ @echo "Link check complete; look for any errors in the above output " \
162
+ "or in $(BUILDDIR)/linkcheck/output.txt."
163
+
164
+ doctest:
165
+ $(SPHINXBUILD) -b doctest $(ALLSPHINXOPTS) $(BUILDDIR)/doctest
166
+ @echo "Testing of doctests in the sources finished, look at the " \
167
+ "results in $(BUILDDIR)/doctest/output.txt."
168
+
169
+ xml:
170
+ $(SPHINXBUILD) -b xml $(ALLSPHINXOPTS) $(BUILDDIR)/xml
171
+ @echo
172
+ @echo "Build finished. The XML files are in $(BUILDDIR)/xml."
173
+
174
+ pseudoxml:
175
+ $(SPHINXBUILD) -b pseudoxml $(ALLSPHINXOPTS) $(BUILDDIR)/pseudoxml
176
+ @echo
177
+ @echo "Build finished. The pseudo-XML files are in $(BUILDDIR)/pseudoxml."
@@ -0,0 +1 @@
1
+ .. include:: ../AUTHORS.rst