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/enable_sigma.cmake

@@ -1 +1 @@
-set(ENABLE_SIGMA ON)
+set(ENABLE_SIGMA ON)

.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

@@ -26,5 +26,6 @@ header:
     - docs/requirements.txt
     - docs/source/bibliography/*.bib
     - version.txt
+    - build/
 
   comment: never

CMakeLists.txt

@@ -45,7 +45,7 @@ cmaize_option_list(
     ENABLE_CUTENSOR OFF "Should we enable cuTENSOR?"
 )
 
-if("${ENABLE_CUTENSOR}") 
+if("${ENABLE_CUTENSOR}")
     if("${ENABLE_SIGMA}")
         set(MSG "Sigma is not compatible with cuTENSOR. Turning Sigma OFF.")
         message(WARNING ${MSG})
@@ -116,7 +116,7 @@ if("${BUILD_TESTING}")
     set(cxx_test_dir "${CMAKE_CURRENT_LIST_DIR}/tests/cxx")
     set(cxx_unit_test_dir "${cxx_test_dir}/unit_tests/${PROJECT_NAME}")
     set(
-        cxx_acceptance_test_dir 
+        cxx_acceptance_test_dir
         "${cxx_test_dir}/acceptance_tests/${PROJECT_NAME}"
     )
     set(
@@ -127,7 +127,7 @@ if("${BUILD_TESTING}")
     set(python_unit_test_dir "${python_test_dir}/unit_tests")
 
     include(get_catch2)
-    
+
     cmaize_add_tests(
         test_unit_${PROJECT_NAME}
         SOURCE_DIR "${cxx_unit_test_dir}"

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

cmake/FindcuTENSOR.cmake

@@ -88,11 +88,11 @@ if(NOT cuTENSOR_FOUND)
     VERSION ${CUTENSOR_VERSION}
     URL https://developer.download.nvidia.com/compute/cutensor/redist/libcutensor/linux-x86_64/libcutensor-linux-x86_64-${CUTENSOR_VERSION}-archive.tar.xz
     # Eigen's CMakelists are not intended for library use
-    DOWNLOAD_ONLY YES 
+    DOWNLOAD_ONLY YES
   )
-      
+
   set(cuTENSOR_LIBRARY ${cutensor_SOURCE_DIR}/lib/${CUDAToolkit_VERSION_MAJOR}/libcutensor.so)
-  set(cuTENSOR_INCLUDE_DIR ${cutensor_SOURCE_DIR}/include) 
+  set(cuTENSOR_INCLUDE_DIR ${cutensor_SOURCE_DIR}/include)
 
 
   set(cuTENSOR_FOUND TRUE)
@@ -132,4 +132,4 @@ if(cuTENSOR_FOUND)
 endif()
 
 unset(cuTENSOR_NO_CONFIG)
-unset(cuTENSOR_IS_HEADER_ONLY)
+unset(cuTENSOR_IS_HEADER_ONLY)

docs/requirements.txt

@@ -1,4 +1,4 @@
 sphinx==v7.2.6
 sphinx_rtd_theme==1.3.0
-sphinxcontrib-bibtex
 sphinx_tabs
+sphinxcontrib-bibtex

docs/source/conf.py

@@ -24,11 +24,11 @@
 
 # -- Project information -----------------------------------------------------
 
-project = u'TensorWrapper'
-copyright = u'2020, NWChemEx Team'
-author = u'NWChemEx Team'
+project = "TensorWrapper"
+copyright = "2020, NWChemEx Team"
+author = "NWChemEx Team"
 
-version = '1.0.0'
+version = "1.0.0"
 # The full version, including alpha/beta/rc tags
 release = version
 
@@ -40,45 +40,49 @@
 
 # If your documentation needs a minimal Sphinx version, state it here.
 #
-needs_sphinx = '1.3'
+needs_sphinx = "1.3"
 
 # 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', 'sphinxcontrib.bibtex'
+    "sphinx.ext.autodoc",
+    "sphinx.ext.mathjax",
+    "sphinx.ext.githubpages",
+    "sphinx.ext.autosummary",
+    "sphinx_rtd_theme",
+    "sphinxcontrib.bibtex",
 ]
 dir_path = os.path.dirname(os.path.realpath(__file__))
 doc_path = os.path.dirname(dir_path)
 root_path = os.path.dirname(doc_path)
 
 # 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
 
@@ -87,20 +91,20 @@
 # 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_candybar.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 = {'vcs_pageview_mode': 'edit', 'logo_only': True}
+html_theme_options = {"vcs_pageview_mode": "edit", "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.
@@ -114,32 +118,29 @@
 
 # Allows the edit on GitHub button to make editing the docs easier.
 html_context = {
-    'display_github': True,
-    'github_user': 'NWChemEx',
-    'github_repo': 'TensorWrapper',
-    'github_version': 'master/docs/source/',
+    "display_github": True,
+    "github_user": "NWChemEx",
+    "github_repo": "TensorWrapper",
+    "github_version": "master/docs/source/",
 }
 
 # -- 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',
@@ -149,21 +150,27 @@
 # (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",
+    ),
 ]
 
 # -- Extension configuration -------------------------------------------------
 
 # -- Options for intersphinx extension ---------------------------------------
 
 # Example configuration for intersphinx: refer to the Python standard library.
-intersphinx_mapping = {'https://docs.python.org/': None}
+intersphinx_mapping = {"https://docs.python.org/": None}
 
 # -- Options for bibtex --------------------------------------------------------
 
 bibtex_bibfiles = [
-    'bibliography/background.bib', 'bibliography/other_libraries.bib'
+    "bibliography/background.bib",
+    "bibliography/other_libraries.bib",
 ]
-bibtex_reference_style = 'super'
-bibtex_default_style = 'plain'
+bibtex_reference_style = "super"
+bibtex_default_style = "plain"

docs/source/developer/design/sparse_maps.rst

@@ -18,4 +18,4 @@
 Designing the Sparse Map Component
 ##################################
 
-TODO: Write me!!!
+TODO: Write me!!!

experimental/include/tensorwrapper/tensor/allocator/direct_tiled_array.hpp

@@ -35,7 +35,7 @@ class DirectTiledArrayAllocator : public Allocator<FieldType> {
     using shape_type             = typename base_type::shape_type;
 
     explicit DirectTiledArrayAllocator(std::string fxn_id = "") :
-      m_fxn_id_(fxn_id){};
+      m_fxn_id_(fxn_id) {};
 
     ~DirectTiledArrayAllocator() noexcept = default;
 

experimental/include/tensorwrapper/tensor/allocator/tiled_array.hpp

@@ -45,7 +45,7 @@ class TiledArrayAllocator : public Allocator<FieldType> {
     explicit TiledArrayAllocator(
       ta::Storage storage   = ta::Storage::Core,
       ta::Distribution dist = ta::Distribution::Replicated) :
-      storage_(storage), dist_(dist){};
+      storage_(storage), dist_(dist) {};
 
     ~TiledArrayAllocator() noexcept = default;
 

experimental/include/tensorwrapper/tensor/tensor_wrapper.hpp

@@ -81,7 +81,7 @@ class TensorWrapper {
 
     template<typename T>
     static constexpr bool is_t_to_tot_v =
-      std::is_same_v<T, field::Scalar>&& is_tot;
+      std::is_same_v<T, field::Scalar> && is_tot;
 
     template<typename T>
     using eif_t_to_tot_conversion = std::enable_if_t<is_t_to_tot_v<T>>;

experimental/src/tensorwrapper/sparse_map/domain/detail_/domain_pimpl.hpp

@@ -63,9 +63,9 @@ class DomainPIMPL {
     DomainPIMPL() = default;
 
     /// Default copy and move ctors
-    DomainPIMPL(const DomainPIMPL& other)     = default;
-    DomainPIMPL(DomainPIMPL&& other) noexcept = default;
-    DomainPIMPL& operator=(const DomainPIMPL& other) = default;
+    DomainPIMPL(const DomainPIMPL& other)                = default;
+    DomainPIMPL(DomainPIMPL&& other) noexcept            = default;
+    DomainPIMPL& operator=(const DomainPIMPL& other)     = default;
     DomainPIMPL& operator=(DomainPIMPL&& other) noexcept = default;
 
     /// Default dtor

experimental/src/tensorwrapper/sparse_map/sparse_map/detail_/from_sparse_map.hpp

@@ -178,4 +178,4 @@ auto from_sparse_map(const SparseMap& esm, const T& tensor,
     return TA::make_array<tot_type>(tensor.world(), outer_trange, l);
 }
 
-} // namespace tensorwrapper::sparse_map
+} // namespace tensorwrapper::sparse_map

experimental/src/tensorwrapper/sparse_map/sparse_map/detail_/sparse_map_pimpl.hpp

@@ -53,10 +53,10 @@ class SparseMapPIMPL {
     SparseMapPIMPL() = default;
 
     /// Default ctors
-    SparseMapPIMPL(const SparseMapPIMPL& rhs) = default;
-    SparseMapPIMPL(SparseMapPIMPL&& rhs)      = default;
+    SparseMapPIMPL(const SparseMapPIMPL& rhs)            = default;
+    SparseMapPIMPL(SparseMapPIMPL&& rhs)                 = default;
     SparseMapPIMPL& operator=(const SparseMapPIMPL& rhs) = default;
-    SparseMapPIMPL& operator=(SparseMapPIMPL&& rhs) = default;
+    SparseMapPIMPL& operator=(SparseMapPIMPL&& rhs)      = default;
 
     /// Default polymorphic dtor
     virtual ~SparseMapPIMPL() = default;

experimental/src/tensorwrapper/ta_helpers/einsum/einsum.hpp

@@ -53,4 +53,4 @@ auto einsum(const types::index& result_idx, const types::index& lhs_idx,
     return tensor_kernel(im, ranges, lhs, rhs, l);
 }
 
-} // namespace tensorwrapper::ta_helpers::einsum
+} // namespace tensorwrapper::ta_helpers::einsum

experimental/src/tensorwrapper/ta_helpers/einsum/index_map.hpp

@@ -100,4 +100,4 @@ inline auto IndexMap::select_(const types::index_set& indices,
     return rv;
 }
 
-} // namespace tensorwrapper::ta_helpers::einsum
+} // namespace tensorwrapper::ta_helpers::einsum

experimental/src/tensorwrapper/ta_helpers/einsum/index_utils.hpp

@@ -73,4 +73,4 @@ inline bool increment_index(types::assoc_index& idx,
     return true; // We apparently just reset every index, so we're done
 }
 
-} // namespace tensorwrapper::ta_helpers::einsum
+} // namespace tensorwrapper::ta_helpers::einsum

experimental/src/tensorwrapper/ta_helpers/einsum/parse_index.cpp

@@ -36,4 +36,4 @@ types::index_set parse_index(std::string idx) {
     return types::index_set(iss_itr(iss), iss_itr{});
 }
 
-} // namespace tensorwrapper::ta_helpers::einsum
+} // namespace tensorwrapper::ta_helpers::einsum

experimental/src/tensorwrapper/ta_helpers/einsum/types.hpp

@@ -29,4 +29,4 @@ using index_set   = std::vector<index>;
 using assoc_index = std::map<index, size>;
 using assoc_range = std::map<index, range>;
 
-} // namespace tensorwrapper::ta_helpers::einsum::types
+} // namespace tensorwrapper::ta_helpers::einsum::types

experimental/src/tensorwrapper/ta_helpers/lazy_tile.cpp

@@ -50,4 +50,4 @@ template void lazy_tot_type::add_evaluator(
 template lazy_scalar_type::operator TA::Tensor<double>();
 template lazy_tot_type::operator TA::Tensor<TA::Tensor<double>>();
 
-} // namespace tensorwrapper::ta_helpers
+} // namespace tensorwrapper::ta_helpers