orca-step 2026.6.27__tar.gz

orca_step-2026.6.27/AUTHORS.rst

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+Development Team
+----------------
+
+* Paul Saxe <psaxe@molssi.org> (Lead)
+* Why don't you join the team? Become a contributor!

orca_step-2026.6.27/CONTRIBUTING.rst

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+.. highlight:: shell
+
+============
+Contributing
+============
+
+Contributions are welcome, and they are greatly appreciated! Every
+little bit helps, and credit will always be given.
+
+You can contribute in many ways:
+
+Types of Contributions
+----------------------
+
+Report Bugs
+~~~~~~~~~~~
+
+Report bugs at https://github.com/molssi-seamm/orca_step/issues.
+
+If you are reporting a bug, please include:
+
+* Your operating system name and version.
+* Any details about your local setup that might be helpful in troubleshooting.
+* Detailed steps to reproduce the bug.
+
+Fix Bugs
+~~~~~~~~
+
+Look through the GitHub issues for bugs. Anything tagged with "bug"
+and "help wanted" is open to whoever wants to implement it.
+
+Implement Features
+~~~~~~~~~~~~~~~~~~
+
+Look through the GitHub issues for features. Anything tagged with "enhancement"
+and "help wanted" is open to whoever wants to implement it.
+
+Write Documentation
+~~~~~~~~~~~~~~~~~~~
+
+ORCA Step could always use more documentation, whether as part of the
+official ORCA Step docs, in docstrings, or even on the web in blog posts,
+articles, and such.
+
+Submit Feedback
+~~~~~~~~~~~~~~~
+
+The best way to send feedback is to file an issue at https://github.com/molssi-seamm/orca_step/issues.
+
+If you are proposing a feature:
+
+* Explain in detail how it would work.
+* Keep the scope as narrow as possible, to make it easier to implement.
+* Remember that this is a volunteer-driven project, and that contributions
+  are welcome :)
+
+Get Started!
+------------
+
+Ready to contribute? Here's how to set up `orca_step` for local development.
+
+1. Fork the `orca_step` repo on GitHub.
+2. Clone your fork locally::
+
+    $ git clone git@github.com:your_name_here/orca_step.git
+
+3. Install your local copy into a virtualenv. Assuming you have virtualenvwrapper installed, this is how you set up your fork for local development::
+
+    $ mkvirtualenv orca_step
+    $ cd orca_step/
+    $ python setup.py develop
+
+4. Create a branch for local development::
+
+    $ git checkout -b name-of-your-bugfix-or-feature
+
+   Now you can make your changes locally.
+
+5. When you're done making changes, check that your changes pass flake8 and the tests, including testing other Python versions with tox::
+
+    $ flake8 orca_step tests
+    $ python setup.py test or py.test
+    $ tox
+
+   To get flake8 and tox, just pip install them into your virtualenv.
+
+6. Commit your changes and push your branch to GitHub::
+
+    $ git add .
+    $ git commit -m "Your detailed description of your changes."
+    $ git push origin name-of-your-bugfix-or-feature
+
+7. Submit a pull request through the GitHub website.
+
+Pull Request Guidelines
+-----------------------
+
+Before you submit a pull request, check that it meets these guidelines:
+
+1. The pull request should include tests.
+2. If the pull request adds functionality, the docs should be updated. Put
+   your new functionality into a function with a docstring, and add the
+   feature to the list in README.rst.
+3. The pull request should work for Python 2.6, 2.7, 3.3, 3.4 and 3.5, and for PyPy. Check
+   https://travis-ci.org/molssi-seamm/orca_step/pull_requests
+   and make sure that the tests pass for all supported Python versions.
+
+Tips
+----
+
+To run a subset of tests::
+
+    $ py.test tests.test_orca_step

orca_step-2026.6.27/HISTORY.rst

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+=======
+History
+=======
+
+2026.6.27 -- Initial release of the ORCA step
+    * A sub-flowchart ORCA plug-in with Energy and Optimization sub-steps.
+    * Single-point energies and geometry optimizations, including DLPNO-CCSD(T).
+    * The method and basis set can be set explicitly, or taken from a preceding
+      Model Chemistry step. Basis sets use ORCA's built-in families.

orca_step-2026.6.27/LICENSE

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+
+BSD 3-Clause License
+
+Copyright (c) 2026, Paul Saxe
+All rights reserved.
+
+Redistribution and use in source and binary forms, with or without
+modification, are permitted provided that the following conditions are met:
+
+1. Redistributions of source code must retain the above copyright notice, this
+   list of conditions and the following disclaimer.
+
+2. Redistributions in binary form must reproduce the above copyright notice,
+   this list of conditions and the following disclaimer in the documentation
+   and/or other materials provided with the distribution.
+
+3. Neither the name of the copyright holder nor the names of its
+   contributors may be used to endorse or promote products derived from
+   this software without specific prior written permission.
+
+THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS"
+AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
+DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE
+FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL
+DAMAGES (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR
+SERVICES; LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER
+CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY,
+OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE
+OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+

orca_step-2026.6.27/MANIFEST.in

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+include AUTHORS.rst
+include CONTRIBUTING.rst
+include HISTORY.rst
+include LICENSE
+include README.rst
+include requirements*
+include versioneer.py
+
+recursive-include orca_step/data *
+recursive-include tests *
+recursive-include docs *.rst conf.py Makefile make.bat *.jpg *.png *.gif
+
+recursive-exclude * __pycache__
+recursive-exclude * *.py[co]

orca_step-2026.6.27/PKG-INFO

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+Metadata-Version: 2.4
+Name: orca_step
+Version: 2026.6.27
+Summary: A SEAMM plug-in for ORCA
+Home-page: https://github.com/molssi-seamm/orca_step
+Author: Paul Saxe
+Author-email: psaxe@molssi.org
+License: BSD-3-Clause
+Keywords: SEAMM,SEAMMplugin,flowchart
+Platform: Linux
+Platform: Mac OS-X
+Platform: Unix
+Platform: Windows
+Classifier: Environment :: Plugins
+Classifier: Development Status :: 2 - Pre-Alpha
+Classifier: Intended Audience :: Science/Research
+Classifier: Topic :: Scientific/Engineering :: Chemistry
+Classifier: Topic :: Scientific/Engineering :: Physics
+Classifier: License :: OSI Approved :: BSD License
+Classifier: Natural Language :: English
+Classifier: Programming Language :: Python :: 3 :: Only
+Classifier: Programming Language :: Python :: 3.8
+Classifier: Programming Language :: Python :: 3.9
+Description-Content-Type: text/x-rst
+License-File: LICENSE
+License-File: AUTHORS.rst
+Requires-Dist: numpy
+Requires-Dist: seamm
+Requires-Dist: molsystem
+Requires-Dist: seamm-util
+Requires-Dist: seamm-widgets
+Requires-Dist: seamm-exec
+Requires-Dist: cclib
+Dynamic: author
+Dynamic: author-email
+Dynamic: classifier
+Dynamic: description
+Dynamic: description-content-type
+Dynamic: home-page
+Dynamic: keywords
+Dynamic: license
+Dynamic: license-file
+Dynamic: platform
+Dynamic: requires-dist
+Dynamic: summary
+
+==================
+SEAMM ORCA Plug-in
+==================
+
+.. image:: https://img.shields.io/github/issues-pr-raw/molssi-seamm/orca_step
+   :target: https://github.com/molssi-seamm/orca_step/pulls
+   :alt: GitHub pull requests
+
+.. image:: https://github.com/molssi-seamm/orca_step/workflows/CI/badge.svg
+   :target: https://github.com/molssi-seamm/orca_step/actions
+   :alt: Build Status
+
+.. image:: https://codecov.io/gh/molssi-seamm/orca_step/branch/master/graph/badge.svg
+   :target: https://codecov.io/gh/molssi-seamm/orca_step
+   :alt: Code Coverage
+
+.. image:: https://github.com/molssi-seamm/orca_step/workflows/CodeQL/badge.svg
+   :target: https://github.com/molssi-seamm/orca_step/security/code-scanning
+   :alt: Code Quality
+
+.. image:: https://github.com/molssi-seamm/orca_step/workflows/Release/badge.svg
+   :target: https://molssi-seamm.github.io/orca_step/index.html
+   :alt: Documentation Status
+
+.. image:: https://img.shields.io/pypi/v/orca_step.svg
+   :target: https://pypi.python.org/pypi/orca_step
+   :alt: PyPi VERSION
+
+A SEAMM plug-in for ORCA
+
+* Free software: BSD-3-Clause
+* Documentation: https://molssi-seamm.github.io/orca_step/index.html
+* Code: https://github.com/molssi-seamm/orca_step
+
+Features
+--------
+
+A SEAMM plug-in for ORCA, a general-purpose quantum-chemistry program, with an
+emphasis on accurate molecular calculations such as DLPNO-CCSD(T).
+
+Like the MOPAC and Gaussian steps, the ORCA step is a sub-flowchart: you add an
+ORCA node to your flowchart and then build a small sub-flowchart of ORCA
+capabilities inside it. Initially the available capabilities are:
+
+* **Energy** -- a single-point energy.
+* **Optimization** -- a geometry optimization.
+
+Further capabilities (frequencies, properties, ...) will be added.
+
+Methods are described by the step's metadata and can be set either explicitly in
+the ORCA dialog (similar to the Gaussian step) or, by default, taken from a
+preceding **Model Chemistry** step. Basis sets default to ORCA's built-in
+families (Pople, Dunning ``cc``, and Karlsruhe ``def2``), with the Basis Set
+Exchange available as a planned opt-in source.
+
+Acknowledgements
+----------------
+
+This package was created with the `molssi-seamm/cookiecutter-seamm-plugin`_ tool, which
+is based on the excellent Cookiecutter_.
+
+.. _Cookiecutter: https://github.com/audreyr/cookiecutter
+.. _`molssi-seamm/cookiecutter-seamm-plugin`: https://github.com/molssi-seamm/cookiecutter-seamm-plugin
+
+Developed by the Molecular Sciences Software Institute (MolSSI_),
+which receives funding from the `National Science Foundation`_ under
+award CHE-2136142.
+
+.. _MolSSI: https://molssi.org
+.. _`National Science Foundation`: https://www.nsf.gov
+
+
+=======
+History
+=======
+
+2026.6.27 -- Initial release of the ORCA step
+    * A sub-flowchart ORCA plug-in with Energy and Optimization sub-steps.
+    * Single-point energies and geometry optimizations, including DLPNO-CCSD(T).
+    * The method and basis set can be set explicitly, or taken from a preceding
+      Model Chemistry step. Basis sets use ORCA's built-in families.

orca_step-2026.6.27/README.rst

@@ -0,0 +1,70 @@
+==================
+SEAMM ORCA Plug-in
+==================
+
+.. image:: https://img.shields.io/github/issues-pr-raw/molssi-seamm/orca_step
+   :target: https://github.com/molssi-seamm/orca_step/pulls
+   :alt: GitHub pull requests
+
+.. image:: https://github.com/molssi-seamm/orca_step/workflows/CI/badge.svg
+   :target: https://github.com/molssi-seamm/orca_step/actions
+   :alt: Build Status
+
+.. image:: https://codecov.io/gh/molssi-seamm/orca_step/branch/master/graph/badge.svg
+   :target: https://codecov.io/gh/molssi-seamm/orca_step
+   :alt: Code Coverage
+
+.. image:: https://github.com/molssi-seamm/orca_step/workflows/CodeQL/badge.svg
+   :target: https://github.com/molssi-seamm/orca_step/security/code-scanning
+   :alt: Code Quality
+
+.. image:: https://github.com/molssi-seamm/orca_step/workflows/Release/badge.svg
+   :target: https://molssi-seamm.github.io/orca_step/index.html
+   :alt: Documentation Status
+
+.. image:: https://img.shields.io/pypi/v/orca_step.svg
+   :target: https://pypi.python.org/pypi/orca_step
+   :alt: PyPi VERSION
+
+A SEAMM plug-in for ORCA
+
+* Free software: BSD-3-Clause
+* Documentation: https://molssi-seamm.github.io/orca_step/index.html
+* Code: https://github.com/molssi-seamm/orca_step
+
+Features
+--------
+
+A SEAMM plug-in for ORCA, a general-purpose quantum-chemistry program, with an
+emphasis on accurate molecular calculations such as DLPNO-CCSD(T).
+
+Like the MOPAC and Gaussian steps, the ORCA step is a sub-flowchart: you add an
+ORCA node to your flowchart and then build a small sub-flowchart of ORCA
+capabilities inside it. Initially the available capabilities are:
+
+* **Energy** -- a single-point energy.
+* **Optimization** -- a geometry optimization.
+
+Further capabilities (frequencies, properties, ...) will be added.
+
+Methods are described by the step's metadata and can be set either explicitly in
+the ORCA dialog (similar to the Gaussian step) or, by default, taken from a
+preceding **Model Chemistry** step. Basis sets default to ORCA's built-in
+families (Pople, Dunning ``cc``, and Karlsruhe ``def2``), with the Basis Set
+Exchange available as a planned opt-in source.
+
+Acknowledgements
+----------------
+
+This package was created with the `molssi-seamm/cookiecutter-seamm-plugin`_ tool, which
+is based on the excellent Cookiecutter_.
+
+.. _Cookiecutter: https://github.com/audreyr/cookiecutter
+.. _`molssi-seamm/cookiecutter-seamm-plugin`: https://github.com/molssi-seamm/cookiecutter-seamm-plugin
+
+Developed by the Molecular Sciences Software Institute (MolSSI_),
+which receives funding from the `National Science Foundation`_ under
+award CHE-2136142.
+
+.. _MolSSI: https://molssi.org
+.. _`National Science Foundation`: https://www.nsf.gov

orca_step-2026.6.27/docs/Makefile

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+# Makefile for Sphinx documentation
+#
+
+# You can set these variables from the command line.
+SPHINXOPTS    =
+SPHINXBUILD   = sphinx-build
+PAPER         =
+BUILDDIR      = _build
+
+# User-friendly check for sphinx-build
+ifeq ($(shell which $(SPHINXBUILD) >/dev/null 2>&1; echo $$?), 1)
+$(error The '$(SPHINXBUILD)' command was not found. Make sure you have Sphinx installed, then set the SPHINXBUILD environment variable to point to the full path of the '$(SPHINXBUILD)' executable. Alternatively you can add the directory with the executable to your PATH. If you don't have Sphinx installed, grab it from http://sphinx-doc.org/)
+endif
+
+# Internal variables.
+PAPEROPT_a4     = -D latex_paper_size=a4
+PAPEROPT_letter = -D latex_paper_size=letter
+ALLSPHINXOPTS   = -d $(BUILDDIR)/doctrees $(PAPEROPT_$(PAPER)) $(SPHINXOPTS) .
+# the i18n builder cannot share the environment and doctrees with the others
+I18NSPHINXOPTS  = $(PAPEROPT_$(PAPER)) $(SPHINXOPTS) .
+
+.PHONY: help clean html dirhtml singlehtml pickle json htmlhelp qthelp devhelp epub latex latexpdf text man changes linkcheck doctest gettext
+
+help:
+	@echo "Please use \`make <target>' where <target> is one of"
+	@echo "  html       to make standalone HTML files"
+	@echo "  dirhtml    to make HTML files named index.html in directories"
+	@echo "  singlehtml to make a single large HTML file"
+	@echo "  pickle     to make pickle files"
+	@echo "  json       to make JSON files"
+	@echo "  htmlhelp   to make HTML files and a HTML help project"
+	@echo "  qthelp     to make HTML files and a qthelp project"
+	@echo "  devhelp    to make HTML files and a Devhelp project"
+	@echo "  epub       to make an epub"
+	@echo "  latex      to make LaTeX files, you can set PAPER=a4 or PAPER=letter"
+	@echo "  latexpdf   to make LaTeX files and run them through pdflatex"
+	@echo "  latexpdfja to make LaTeX files and run them through platex/dvipdfmx"
+	@echo "  text       to make text files"
+	@echo "  man        to make manual pages"
+	@echo "  texinfo    to make Texinfo files"
+	@echo "  info       to make Texinfo files and run them through makeinfo"
+	@echo "  gettext    to make PO message catalogs"
+	@echo "  changes    to make an overview of all changed/added/deprecated items"
+	@echo "  xml        to make Docutils-native XML files"
+	@echo "  pseudoxml  to make pseudoxml-XML files for display purposes"
+	@echo "  linkcheck  to check all external links for integrity"
+	@echo "  doctest    to run all doctests embedded in the documentation (if enabled)"
+
+clean:
+	rm -rf $(BUILDDIR)/*
+
+html:
+	$(SPHINXBUILD) -b html $(ALLSPHINXOPTS) $(BUILDDIR)/html
+	@echo
+	@echo "Build finished. The HTML pages are in $(BUILDDIR)/html."
+
+dirhtml:
+	$(SPHINXBUILD) -b dirhtml $(ALLSPHINXOPTS) $(BUILDDIR)/dirhtml
+	@echo
+	@echo "Build finished. The HTML pages are in $(BUILDDIR)/dirhtml."
+
+singlehtml:
+	$(SPHINXBUILD) -b singlehtml $(ALLSPHINXOPTS) $(BUILDDIR)/singlehtml
+	@echo
+	@echo "Build finished. The HTML page is in $(BUILDDIR)/singlehtml."
+
+pickle:
+	$(SPHINXBUILD) -b pickle $(ALLSPHINXOPTS) $(BUILDDIR)/pickle
+	@echo
+	@echo "Build finished; now you can process the pickle files."
+
+json:
+	$(SPHINXBUILD) -b json $(ALLSPHINXOPTS) $(BUILDDIR)/json
+	@echo
+	@echo "Build finished; now you can process the JSON files."
+
+htmlhelp:
+	$(SPHINXBUILD) -b htmlhelp $(ALLSPHINXOPTS) $(BUILDDIR)/htmlhelp
+	@echo
+	@echo "Build finished; now you can run HTML Help Workshop with the" \
+	      ".hhp project file in $(BUILDDIR)/htmlhelp."
+
+qthelp:
+	$(SPHINXBUILD) -b qthelp $(ALLSPHINXOPTS) $(BUILDDIR)/qthelp
+	@echo
+	@echo "Build finished; now you can run "qcollectiongenerator" with the" \
+	      ".qhcp project file in $(BUILDDIR)/qthelp, like this:"
+	@echo "# qcollectiongenerator $(BUILDDIR)/qthelp/orca_step.qhcp"
+	@echo "To view the help file:"
+	@echo "# assistant -collectionFile $(BUILDDIR)/qthelp/orca_step.qhc"
+
+devhelp:
+	$(SPHINXBUILD) -b devhelp $(ALLSPHINXOPTS) $(BUILDDIR)/devhelp
+	@echo
+	@echo "Build finished."
+	@echo "To view the help file:"
+	@echo "# mkdir -p $$HOME/.local/share/devhelp/orca_step"
+	@echo "# ln -s $(BUILDDIR)/devhelp $$HOME/.local/share/devhelp/orca_step"
+	@echo "# devhelp"
+
+epub:
+	$(SPHINXBUILD) -b epub $(ALLSPHINXOPTS) $(BUILDDIR)/epub
+	@echo
+	@echo "Build finished. The epub file is in $(BUILDDIR)/epub."
+
+latex:
+	$(SPHINXBUILD) -b latex $(ALLSPHINXOPTS) $(BUILDDIR)/latex
+	@echo
+	@echo "Build finished; the LaTeX files are in $(BUILDDIR)/latex."
+	@echo "Run \`make' in that directory to run these through (pdf)latex" \
+	      "(use \`make latexpdf' here to do that automatically)."
+
+latexpdf:
+	$(SPHINXBUILD) -b latex $(ALLSPHINXOPTS) $(BUILDDIR)/latex
+	@echo "Running LaTeX files through pdflatex..."
+	$(MAKE) -C $(BUILDDIR)/latex all-pdf
+	@echo "pdflatex finished; the PDF files are in $(BUILDDIR)/latex."
+
+latexpdfja:
+	$(SPHINXBUILD) -b latex $(ALLSPHINXOPTS) $(BUILDDIR)/latex
+	@echo "Running LaTeX files through platex and dvipdfmx..."
+	$(MAKE) -C $(BUILDDIR)/latex all-pdf-ja
+	@echo "pdflatex finished; the PDF files are in $(BUILDDIR)/latex."
+
+text:
+	$(SPHINXBUILD) -b text $(ALLSPHINXOPTS) $(BUILDDIR)/text
+	@echo
+	@echo "Build finished. The text files are in $(BUILDDIR)/text."
+
+man:
+	$(SPHINXBUILD) -b man $(ALLSPHINXOPTS) $(BUILDDIR)/man
+	@echo
+	@echo "Build finished. The manual pages are in $(BUILDDIR)/man."
+
+texinfo:
+	$(SPHINXBUILD) -b texinfo $(ALLSPHINXOPTS) $(BUILDDIR)/texinfo
+	@echo
+	@echo "Build finished. The Texinfo files are in $(BUILDDIR)/texinfo."
+	@echo "Run \`make' in that directory to run these through makeinfo" \
+	      "(use \`make info' here to do that automatically)."
+
+info:
+	$(SPHINXBUILD) -b texinfo $(ALLSPHINXOPTS) $(BUILDDIR)/texinfo
+	@echo "Running Texinfo files through makeinfo..."
+	make -C $(BUILDDIR)/texinfo info
+	@echo "makeinfo finished; the Info files are in $(BUILDDIR)/texinfo."
+
+gettext:
+	$(SPHINXBUILD) -b gettext $(I18NSPHINXOPTS) $(BUILDDIR)/locale
+	@echo
+	@echo "Build finished. The message catalogs are in $(BUILDDIR)/locale."
+
+changes:
+	$(SPHINXBUILD) -b changes $(ALLSPHINXOPTS) $(BUILDDIR)/changes
+	@echo
+	@echo "The overview file is in $(BUILDDIR)/changes."
+
+linkcheck:
+	$(SPHINXBUILD) -b linkcheck $(ALLSPHINXOPTS) $(BUILDDIR)/linkcheck
+	@echo
+	@echo "Link check complete; look for any errors in the above output " \
+	      "or in $(BUILDDIR)/linkcheck/output.txt."
+
+doctest:
+	$(SPHINXBUILD) -b doctest $(ALLSPHINXOPTS) $(BUILDDIR)/doctest
+	@echo "Testing of doctests in the sources finished, look at the " \
+	      "results in $(BUILDDIR)/doctest/output.txt."
+
+xml:
+	$(SPHINXBUILD) -b xml $(ALLSPHINXOPTS) $(BUILDDIR)/xml
+	@echo
+	@echo "Build finished. The XML files are in $(BUILDDIR)/xml."
+
+pseudoxml:
+	$(SPHINXBUILD) -b pseudoxml $(ALLSPHINXOPTS) $(BUILDDIR)/pseudoxml
+	@echo
+	@echo "Build finished. The pseudo-XML files are in $(BUILDDIR)/pseudoxml."

orca_step-2026.6.27/docs/api/index.rst

@@ -0,0 +1,17 @@
+API Documentation
+=================
+
+Contents:
+
+.. toctree::
+   :maxdepth: 2
+
+   modules
+
+
+Indices and tables
+------------------
+
+* :ref:`genindex`
+* :ref:`modindex`
+* :ref:`search`

orca_step-2026.6.27/docs/authors.rst

@@ -0,0 +1 @@
+.. include:: ../AUTHORS.rst