Pre-commit Update

.clang-format

@@ -34,7 +34,7 @@ AlwaysBreakBeforeMultilineStrings: false
 AlwaysBreakTemplateDeclarations: true
 BinPackArguments: true
 BinPackParameters: true
-BraceWrapping:   
+BraceWrapping:
   AfterClass:      false
   AfterControlStatement: false
   AfterEnum:       false
@@ -65,7 +65,7 @@ DisableFormat:   false
 ExperimentalAutoDetectBinPacking: false
 FixNamespaceComments: true
 ForEachMacros:   [ foreach, Q_FOREACH, BOOST_FOREACH ]
-IncludeCategories: 
+IncludeCategories:
   - Regex:           '^"'
     Priority:        1
   - Regex:           '^<'

.github/workflows/pull_request.yaml

@@ -24,7 +24,7 @@ jobs:
   check_formatting:
     uses: NWChemEx/.github/.github/workflows/check_formatting.yaml@master
     with:
-      license_config: ".github/.licenserc.yaml"
+      license_config: ".licenserc.yaml"
 
   test_nwx_docs:
     uses: NWChemEx/.github/.github/workflows/test_nwx_docs.yaml@master

.github/.licenserc.yaml → .licenserc.yaml

@@ -22,6 +22,7 @@ header:
     - docs/Makefile
     - LICENSE
     - docs/requirements.txt
-    - version.txt 
+    - version.txt
+    - build/
 
-  comment: never
+  comment: never

LICENSE

@@ -174,4 +174,4 @@
       incurred by, or claims asserted against, such Contributor by reason
       of your accepting any such warranty or additional liability.
 
-   END OF TERMS AND CONDITIONS
+   END OF TERMS AND CONDITIONS

README.md

@@ -63,6 +63,6 @@ More detailed install instructions can be found
 
 # Acknowledgments
 
-This research was supported by the Exascale Computing Project (17-SC-20-SC), a 
-collaborative effort of the U.S. Department of Energy Office of Science and the 
+This research was supported by the Exascale Computing Project (17-SC-20-SC), a
+collaborative effort of the U.S. Department of Energy Office of Science and the
 National Nuclear Security Administration.

docs/requirements.txt

@@ -1,5 +1,5 @@
 GitPython
 sphinx==v7.2.6
 sphinx_rtd_theme==1.3.0
-sphinxcontrib-bibtex
 sphinx_tabs
+sphinxcontrib-bibtex

docs/source/conf.py

@@ -21,13 +21,14 @@
 # http://www.sphinx-doc.org/en/master/config
 
 import os
+
 import git
 
 # -- Project information -----------------------------------------------------
 
-project = u'SimDE'
-copyright = u'2020, NWChemEx Team'
-author = u'NWChemEx Team'
+project = "SimDE"
+copyright = "2020, NWChemEx Team"
+author = "NWChemEx Team"
 
 ##############################################################################
 #           Shouldn't need to change anything below this point               #
@@ -61,48 +62,48 @@
 
 # If your documentation needs a minimal Sphinx version, state it here.
 #
-needs_sphinx = '7.2.6'
+needs_sphinx = "7.2.6"
 
 # Add any Sphinx extension module names here, as strings. They can be
 # extensions coming with Sphinx (named 'sphinx.ext.*') or your custom
 # ones.
 extensions = [
-    'sphinx.ext.autodoc',
-    'sphinx.ext.mathjax',
-    'sphinx.ext.githubpages',
-    'sphinx.ext.autosummary',
-    'sphinx_rtd_theme',
+    "sphinx.ext.autodoc",
+    "sphinx.ext.mathjax",
+    "sphinx.ext.githubpages",
+    "sphinx.ext.autosummary",
+    "sphinx_rtd_theme",
     # 'sphinxcontrib.bibtex',
-    'sphinx_tabs.tabs',
-    'sphinx.ext.intersphinx',
+    "sphinx_tabs.tabs",
+    "sphinx.ext.intersphinx",
 ]
 
 # Add any paths that contain templates here, relative to this directory.
-#templates_path = ['_templates']
+# templates_path = ['_templates']
 
 # The suffix(es) of source filenames.
 # You can specify multiple suffix as a list of string:
 #
 # source_suffix = ['.rst', '.md']
-source_suffix = '.rst'
+source_suffix = ".rst"
 
 # The master toctree document.
-master_doc = 'index'
+master_doc = "index"
 
 # The language for content autogenerated by Sphinx. Refer to documentation
 # for a list of supported languages.
 #
 # This is also used if you do content translation via gettext catalogs.
 # Usually you set "language" from the command line for these cases.
-language = 'en'
+language = "en"
 
 # List of patterns, relative to source directory, that match files and
 # directories to ignore when looking for source files.
 # This pattern also affects html_static_path and html_extra_path .
 exclude_patterns = []
 
 # The name of the Pygments (syntax highlighting) style to use.
-pygments_style = 'sphinx'
+pygments_style = "sphinx"
 
 numfig = True
 numfig_secnum_depth = 0
@@ -112,20 +113,20 @@
 # The theme to use for HTML and HTML Help pages.  See the documentation for
 # a list of builtin themes.
 #
-html_theme = 'sphinx_rtd_theme'
+html_theme = "sphinx_rtd_theme"
 
 html_logo = "assets/logo.png"
 
 # 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 = {'logo_only': True}
+html_theme_options = {"logo_only": True}
 
 # 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']
+# html_static_path = ['_static']
 
 # Custom sidebar templates, must be a dictionary that maps document names
 # to template names.
@@ -140,23 +141,20 @@
 # -- Options for HTMLHelp output ---------------------------------------------
 
 # Output file base name for HTML help builder.
-htmlhelp_basename = project + 'doc'
+htmlhelp_basename = project + "doc"
 
 # -- Options for LaTeX output ------------------------------------------------
 
 latex_elements = {
     # The paper size ('letterpaper' or 'a4paper').
     #
     # 'papersize': 'letterpaper',
-
     # The font size ('10pt', '11pt' or '12pt').
     #
     # 'pointsize': '10pt',
-
     # Additional stuff for the LaTeX preamble.
     #
     # 'preamble': '',
-
     # Latex figure (float) alignment
     #
     # 'figure_align': 'htbp',
@@ -166,30 +164,43 @@
 # (source start file, target name, title,
 #  author, documentclass [howto, manual, or own class]).
 latex_documents = [
-    (master_doc, project + '.tex', project + ' Documentation', author,
-     'manual'),
+    (
+        master_doc,
+        project + ".tex",
+        project + " Documentation",
+        author,
+        "manual",
+    ),
 ]
 
 # -- Options for manual page output ------------------------------------------
 
 # One entry per manual page. List of tuples
 # (source start file, name, description, authors, manual section).
-man_pages = [(master_doc, project.lower(), project + ' Documentation',
-              [author], 1)]
+man_pages = [
+    (master_doc, project.lower(), project + " Documentation", [author], 1)
+]
 
 # -- 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 = [
-    (master_doc, project, project + ' Documentation', author, project,
-     'One line description of project.', 'Miscellaneous'),
+    (
+        master_doc,
+        project,
+        project + " Documentation",
+        author,
+        project,
+        "One line description of project.",
+        "Miscellaneous",
+    ),
 ]
 
 # -- Extension configuration -------------------------------------------------
 
 # -- Options for intersphinx extension ---------------------------------------
 
 # Example configuration for intersphinx: refer to the Python standard library.
-intersphinx_mapping = {'python': ('https://docs.python.org/3', None)}
+intersphinx_mapping = {"python": ("https://docs.python.org/3", None)}

docs/source/developer/design/property_types/derivative.rst

@@ -64,7 +64,7 @@ derivative of ``PT``.
 - Ambiguity arises when/if we are taking the derivative with respect to an
   object of type ``T`` and ``PT`` takes more than one ``T``.
 
-  - Could decorate ``T``, e.g., ``WithRespectTo<1, T>`` means take the 
+  - Could decorate ``T``, e.g., ``WithRespectTo<1, T>`` means take the
     derivative with respect to the second ``T`` object (recall C++ is 0-based).
   - Could use strong types. Say the first ``T`` is the old one and the second
     ``T`` is the new one, then could make a type ``NewT`` which represents the
@@ -83,4 +83,4 @@ Derivative Design
       i.e., the denominator in Leibniz notation.
     - ``ReturnType`` is how the derivative is returned. Eventually this Will
       default to our tensor object, but in the mean time we leave it up to the
-      downstream modules to decide.
+      downstream modules to decide.

include/simde/basis_set/molecular_basis_set.hpp

@@ -42,4 +42,4 @@ PROPERTY_TYPE_RESULTS(MolecularBasisSet) {
     return rv;
 }
 
-} // namespace simde
+} // namespace simde

include/simde/density/density.hpp

@@ -15,4 +15,4 @@
  */
 
 #pragma once
-#include <simde/density/initial_density.hpp>
+#include <simde/density/initial_density.hpp>

include/simde/numerical_methods/generalized_eigen_solve.hpp

@@ -40,4 +40,4 @@ PROPERTY_TYPE_RESULTS(GeneralizedEigenSolve) {
     return rv;
 }
 
-} // namespace simde
+} // namespace simde

include/simde/numerical_methods/numerical_methods.hpp

@@ -16,4 +16,4 @@
 
 #pragma once
 
-#include <simde/numerical_methods/generalized_eigen_solve.hpp>
+#include <simde/numerical_methods/generalized_eigen_solve.hpp>

include/simde/optimize/optimize.hpp

@@ -16,4 +16,4 @@
 
 #pragma once
 #include <simde/optimize/optimize_energy.hpp>
-#include <simde/optimize/optimize_pt.hpp>
+#include <simde/optimize/optimize_pt.hpp>

include/simde/optimize/optimize_energy.hpp

@@ -39,4 +39,4 @@ using TotalEnergyNuclearOptimization = NuclearOptimization<TotalEnergy>;
  */
 using AOEnergyNuclearOptimization = NuclearOptimization<AOEnergy>;
 
-} // namespace simde
+} // namespace simde

include/simde/optimize/optimize_pt.hpp

@@ -51,4 +51,4 @@ TEMPLATED_PROPERTY_TYPE_RESULTS(Optimize, PropertyType, WithRespectTo) {
     return PropertyType::results().template add_field<WithRespectTo>(desc);
 }
 
-} // namespace simde
+} // namespace simde

include/simde/quantum_mechanics/fock_operator.hpp

@@ -37,4 +37,4 @@ TEMPLATED_PROPERTY_TYPE_RESULTS(FockOperator, DensityType) {
       "Fock operator");
 }
 
-} // namespace simde
+} // namespace simde

include/simde/quantum_mechanics/initial_guess.hpp

@@ -38,4 +38,4 @@ TEMPLATED_PROPERTY_TYPE_RESULTS(InitialGuess, ResultType) {
       "Initial Wavefunction");
 }
 
-} // namespace simde
+} // namespace simde

include/simde/quantum_mechanics/quantum_mechanics.hpp

@@ -17,4 +17,4 @@
 #pragma once
 #include <simde/quantum_mechanics/fock_operator.hpp>
 #include <simde/quantum_mechanics/initial_guess.hpp>
-#include <simde/quantum_mechanics/update_guess.hpp>
+#include <simde/quantum_mechanics/update_guess.hpp>

include/simde/quantum_mechanics/update_guess.hpp

@@ -38,4 +38,4 @@ TEMPLATED_PROPERTY_TYPE_RESULTS(UpdateGuess, GuessType) {
       "New guess");
 }
 
-} // namespace simde
+} // namespace simde

include/simde/utils/convert.hpp

@@ -35,4 +35,4 @@ TEMPLATED_PROPERTY_TYPE_RESULTS(Convert, ToType, FromType) {
       "Converted object");
 }
 
-} // namespace simde
+} // namespace simde

src/python/evaluate_braket/export_evaluate_braket.hpp

@@ -35,4 +35,4 @@ inline void export_evaluate_braket(python_module_reference m) {
     using ESCF_CMOs = ESCF<type::cmos>;
     EXPORT_PROPERTY_TYPE(ESCF_CMOs, m);
 }
-} // namespace simde
+} // namespace simde

src/python/optimize/export_optimize.hpp

@@ -29,4 +29,4 @@ inline void export_optimize(python_module_reference m) {
     EXPORT_PROPERTY_TYPE(TotalEnergyNuclearOptimization, m);
     EXPORT_PROPERTY_TYPE(AOEnergyNuclearOptimization, m);
 }
-} // namespace simde
+} // namespace simde

src/python/quantum_mechanics/export_quantum_mechanics.hpp

@@ -35,4 +35,4 @@ inline void export_quantum_mechanics(python_module_reference m) {
     using UpdateRSCFGuess = UpdateGuess<type::rscf_wf>;
     EXPORT_PROPERTY_TYPE(UpdateRSCFGuess, m);
 }
-} // namespace simde
+} // namespace simde

src/python/utils/export_utils.hpp

@@ -26,4 +26,4 @@ inline void export_utils(python_module_reference m) {
       Convert<type::hamiltonian, type::chemical_system>;
     EXPORT_PROPERTY_TYPE(HamiltonianFromChemicalSystem, m);
 }
-} // namespace simde
+} // namespace simde

tests/cxx/unit_tests/optimize/optimize.cpp

@@ -27,4 +27,4 @@ TEST_CASE("Optimize<ESCF, rscf_wf>") {
     auto out_desc = "Object that optimizes the objective function";
     test_property_type<pt>({"BraKet", inp_desc},
                            {"tensor representation", out_desc});
-}
+}

tests/cxx/unit_tests/optimize/optimize_energy.cpp

@@ -27,4 +27,4 @@ TEST_CASE("Energy Optimization Property Types") {
                                        {"Energy", out_desc});
     test_property_type<OptAOEnergy>({"Chemical System", "AOs", inp_desc},
                                     {"Energy", out_desc});
-}
+}

tests/cxx/unit_tests/quantum_mechanics/fock_operator.cpp

@@ -24,4 +24,4 @@ using types2test = std::tuple<type::e_density, type::decomposable_e_density>;
 TEMPLATE_LIST_TEST_CASE("FockOperator", "", types2test) {
     using pt = FockOperator<TestType>;
     test_property_type<pt>({"Hamiltonian", "Density"}, {"Fock operator"});
-}
+}

tests/cxx/unit_tests/quantum_mechanics/initial_guess.cpp

@@ -24,4 +24,4 @@ using types2test = std::tuple<type::rscf_wf>;
 TEMPLATE_LIST_TEST_CASE("InitialGuess", "", types2test) {
     using pt = InitialGuess<TestType>;
     test_property_type<pt>({"Hamiltonian", "AOs"}, {"Initial Wavefunction"});
-}
+}