diff --git a/.clang-format b/.clang-format index 1c27bb27..a9b82591 100644 --- a/.clang-format +++ b/.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: '^<' diff --git a/.github/workflows/pull_request.yaml b/.github/workflows/pull_request.yaml index e0465b6c..e47a7fdf 100644 --- a/.github/workflows/pull_request.yaml +++ b/.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 diff --git a/.github/.licenserc.yaml b/.licenserc.yaml similarity index 94% rename from .github/.licenserc.yaml rename to .licenserc.yaml index 46a9ddae..87c2fcca 100644 --- a/.github/.licenserc.yaml +++ b/.licenserc.yaml @@ -22,6 +22,7 @@ header: - docs/Makefile - LICENSE - docs/requirements.txt - - version.txt + - version.txt + - build/ - comment: never \ No newline at end of file + comment: never diff --git a/LICENSE b/LICENSE index 4947287f..f433b1a5 100644 --- a/LICENSE +++ b/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 \ No newline at end of file + END OF TERMS AND CONDITIONS diff --git a/README.md b/README.md index 5d346322..6ac39804 100644 --- a/README.md +++ b/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. diff --git a/docs/requirements.txt b/docs/requirements.txt index a6580bd4..63eb6bc8 100644 --- a/docs/requirements.txt +++ b/docs/requirements.txt @@ -1,5 +1,5 @@ GitPython sphinx==v7.2.6 sphinx_rtd_theme==1.3.0 -sphinxcontrib-bibtex sphinx_tabs +sphinxcontrib-bibtex diff --git a/docs/source/conf.py b/docs/source/conf.py index 5ec19bdd..13eefe57 100644 --- a/docs/source/conf.py +++ b/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 # @@ -61,40 +62,40 @@ # 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. @@ -102,7 +103,7 @@ exclude_patterns = [] # The name of the Pygments (syntax highlighting) style to use. -pygments_style = 'sphinx' +pygments_style = "sphinx" numfig = True numfig_secnum_depth = 0 @@ -112,7 +113,7 @@ # 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" @@ -120,12 +121,12 @@ # 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. @@ -140,7 +141,7 @@ # -- Options for HTMLHelp output --------------------------------------------- # Output file base name for HTML help builder. -htmlhelp_basename = project + 'doc' +htmlhelp_basename = project + "doc" # -- Options for LaTeX output ------------------------------------------------ @@ -148,15 +149,12 @@ # 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', @@ -166,16 +164,22 @@ # (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 ---------------------------------------------- @@ -183,8 +187,15 @@ # (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 ------------------------------------------------- @@ -192,4 +203,4 @@ # -- 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)} diff --git a/docs/source/developer/design/property_types/derivative.rst b/docs/source/developer/design/property_types/derivative.rst index c26c1c60..3a6ac2da 100644 --- a/docs/source/developer/design/property_types/derivative.rst +++ b/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. \ No newline at end of file + downstream modules to decide. diff --git a/include/simde/basis_set/molecular_basis_set.hpp b/include/simde/basis_set/molecular_basis_set.hpp index 5c7caffe..a22fbc2a 100644 --- a/include/simde/basis_set/molecular_basis_set.hpp +++ b/include/simde/basis_set/molecular_basis_set.hpp @@ -42,4 +42,4 @@ PROPERTY_TYPE_RESULTS(MolecularBasisSet) { return rv; } -} // namespace simde \ No newline at end of file +} // namespace simde diff --git a/include/simde/density/density.hpp b/include/simde/density/density.hpp index f96c2d90..6d65b7b5 100644 --- a/include/simde/density/density.hpp +++ b/include/simde/density/density.hpp @@ -15,4 +15,4 @@ */ #pragma once -#include \ No newline at end of file +#include diff --git a/include/simde/numerical_methods/generalized_eigen_solve.hpp b/include/simde/numerical_methods/generalized_eigen_solve.hpp index 252c94a0..99d980c6 100644 --- a/include/simde/numerical_methods/generalized_eigen_solve.hpp +++ b/include/simde/numerical_methods/generalized_eigen_solve.hpp @@ -40,4 +40,4 @@ PROPERTY_TYPE_RESULTS(GeneralizedEigenSolve) { return rv; } -} // namespace simde \ No newline at end of file +} // namespace simde diff --git a/include/simde/numerical_methods/numerical_methods.hpp b/include/simde/numerical_methods/numerical_methods.hpp index 33c5b44a..ab54759c 100644 --- a/include/simde/numerical_methods/numerical_methods.hpp +++ b/include/simde/numerical_methods/numerical_methods.hpp @@ -16,4 +16,4 @@ #pragma once -#include \ No newline at end of file +#include diff --git a/include/simde/optimize/optimize.hpp b/include/simde/optimize/optimize.hpp index b5549ec1..8854b30d 100644 --- a/include/simde/optimize/optimize.hpp +++ b/include/simde/optimize/optimize.hpp @@ -16,4 +16,4 @@ #pragma once #include -#include \ No newline at end of file +#include diff --git a/include/simde/optimize/optimize_energy.hpp b/include/simde/optimize/optimize_energy.hpp index a2bd231d..40624e81 100644 --- a/include/simde/optimize/optimize_energy.hpp +++ b/include/simde/optimize/optimize_energy.hpp @@ -39,4 +39,4 @@ using TotalEnergyNuclearOptimization = NuclearOptimization; */ using AOEnergyNuclearOptimization = NuclearOptimization; -} // namespace simde \ No newline at end of file +} // namespace simde diff --git a/include/simde/optimize/optimize_pt.hpp b/include/simde/optimize/optimize_pt.hpp index 557bdccb..44e2c7f3 100644 --- a/include/simde/optimize/optimize_pt.hpp +++ b/include/simde/optimize/optimize_pt.hpp @@ -51,4 +51,4 @@ TEMPLATED_PROPERTY_TYPE_RESULTS(Optimize, PropertyType, WithRespectTo) { return PropertyType::results().template add_field(desc); } -} // namespace simde \ No newline at end of file +} // namespace simde diff --git a/include/simde/quantum_mechanics/fock_operator.hpp b/include/simde/quantum_mechanics/fock_operator.hpp index 5633d5c2..f7cfdea2 100644 --- a/include/simde/quantum_mechanics/fock_operator.hpp +++ b/include/simde/quantum_mechanics/fock_operator.hpp @@ -37,4 +37,4 @@ TEMPLATED_PROPERTY_TYPE_RESULTS(FockOperator, DensityType) { "Fock operator"); } -} // namespace simde \ No newline at end of file +} // namespace simde diff --git a/include/simde/quantum_mechanics/initial_guess.hpp b/include/simde/quantum_mechanics/initial_guess.hpp index 6f2941eb..54d88153 100644 --- a/include/simde/quantum_mechanics/initial_guess.hpp +++ b/include/simde/quantum_mechanics/initial_guess.hpp @@ -38,4 +38,4 @@ TEMPLATED_PROPERTY_TYPE_RESULTS(InitialGuess, ResultType) { "Initial Wavefunction"); } -} // namespace simde \ No newline at end of file +} // namespace simde diff --git a/include/simde/quantum_mechanics/quantum_mechanics.hpp b/include/simde/quantum_mechanics/quantum_mechanics.hpp index 35b2a4f6..5e492082 100644 --- a/include/simde/quantum_mechanics/quantum_mechanics.hpp +++ b/include/simde/quantum_mechanics/quantum_mechanics.hpp @@ -17,4 +17,4 @@ #pragma once #include #include -#include \ No newline at end of file +#include diff --git a/include/simde/quantum_mechanics/update_guess.hpp b/include/simde/quantum_mechanics/update_guess.hpp index 4750a86b..7f77c347 100644 --- a/include/simde/quantum_mechanics/update_guess.hpp +++ b/include/simde/quantum_mechanics/update_guess.hpp @@ -38,4 +38,4 @@ TEMPLATED_PROPERTY_TYPE_RESULTS(UpdateGuess, GuessType) { "New guess"); } -} // namespace simde \ No newline at end of file +} // namespace simde diff --git a/include/simde/utils/convert.hpp b/include/simde/utils/convert.hpp index b7b59979..18d04dde 100644 --- a/include/simde/utils/convert.hpp +++ b/include/simde/utils/convert.hpp @@ -35,4 +35,4 @@ TEMPLATED_PROPERTY_TYPE_RESULTS(Convert, ToType, FromType) { "Converted object"); } -} // namespace simde \ No newline at end of file +} // namespace simde diff --git a/src/python/evaluate_braket/export_evaluate_braket.hpp b/src/python/evaluate_braket/export_evaluate_braket.hpp index fde9af52..32e1f140 100644 --- a/src/python/evaluate_braket/export_evaluate_braket.hpp +++ b/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; EXPORT_PROPERTY_TYPE(ESCF_CMOs, m); } -} // namespace simde \ No newline at end of file +} // namespace simde diff --git a/src/python/optimize/export_optimize.hpp b/src/python/optimize/export_optimize.hpp index 260faa43..b9e40e41 100644 --- a/src/python/optimize/export_optimize.hpp +++ b/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 \ No newline at end of file +} // namespace simde diff --git a/src/python/quantum_mechanics/export_quantum_mechanics.hpp b/src/python/quantum_mechanics/export_quantum_mechanics.hpp index 4454bf3c..db865164 100644 --- a/src/python/quantum_mechanics/export_quantum_mechanics.hpp +++ b/src/python/quantum_mechanics/export_quantum_mechanics.hpp @@ -35,4 +35,4 @@ inline void export_quantum_mechanics(python_module_reference m) { using UpdateRSCFGuess = UpdateGuess; EXPORT_PROPERTY_TYPE(UpdateRSCFGuess, m); } -} // namespace simde \ No newline at end of file +} // namespace simde diff --git a/src/python/utils/export_utils.hpp b/src/python/utils/export_utils.hpp index 7811eb01..01f7a817 100644 --- a/src/python/utils/export_utils.hpp +++ b/src/python/utils/export_utils.hpp @@ -26,4 +26,4 @@ inline void export_utils(python_module_reference m) { Convert; EXPORT_PROPERTY_TYPE(HamiltonianFromChemicalSystem, m); } -} // namespace simde \ No newline at end of file +} // namespace simde diff --git a/tests/cxx/unit_tests/optimize/optimize.cpp b/tests/cxx/unit_tests/optimize/optimize.cpp index af974f38..9b347382 100644 --- a/tests/cxx/unit_tests/optimize/optimize.cpp +++ b/tests/cxx/unit_tests/optimize/optimize.cpp @@ -27,4 +27,4 @@ TEST_CASE("Optimize") { auto out_desc = "Object that optimizes the objective function"; test_property_type({"BraKet", inp_desc}, {"tensor representation", out_desc}); -} \ No newline at end of file +} diff --git a/tests/cxx/unit_tests/optimize/optimize_energy.cpp b/tests/cxx/unit_tests/optimize/optimize_energy.cpp index 3c279fb6..8941e848 100644 --- a/tests/cxx/unit_tests/optimize/optimize_energy.cpp +++ b/tests/cxx/unit_tests/optimize/optimize_energy.cpp @@ -27,4 +27,4 @@ TEST_CASE("Energy Optimization Property Types") { {"Energy", out_desc}); test_property_type({"Chemical System", "AOs", inp_desc}, {"Energy", out_desc}); -} \ No newline at end of file +} diff --git a/tests/cxx/unit_tests/quantum_mechanics/fock_operator.cpp b/tests/cxx/unit_tests/quantum_mechanics/fock_operator.cpp index fad7c058..084ebc2e 100644 --- a/tests/cxx/unit_tests/quantum_mechanics/fock_operator.cpp +++ b/tests/cxx/unit_tests/quantum_mechanics/fock_operator.cpp @@ -24,4 +24,4 @@ using types2test = std::tuple; TEMPLATE_LIST_TEST_CASE("FockOperator", "", types2test) { using pt = FockOperator; test_property_type({"Hamiltonian", "Density"}, {"Fock operator"}); -} \ No newline at end of file +} diff --git a/tests/cxx/unit_tests/quantum_mechanics/initial_guess.cpp b/tests/cxx/unit_tests/quantum_mechanics/initial_guess.cpp index aa9a27c0..7e69a3be 100644 --- a/tests/cxx/unit_tests/quantum_mechanics/initial_guess.cpp +++ b/tests/cxx/unit_tests/quantum_mechanics/initial_guess.cpp @@ -24,4 +24,4 @@ using types2test = std::tuple; TEMPLATE_LIST_TEST_CASE("InitialGuess", "", types2test) { using pt = InitialGuess; test_property_type({"Hamiltonian", "AOs"}, {"Initial Wavefunction"}); -} \ No newline at end of file +} diff --git a/tests/cxx/unit_tests/quantum_mechanics/update_guess.cpp b/tests/cxx/unit_tests/quantum_mechanics/update_guess.cpp index 710d703e..67966fb3 100644 --- a/tests/cxx/unit_tests/quantum_mechanics/update_guess.cpp +++ b/tests/cxx/unit_tests/quantum_mechanics/update_guess.cpp @@ -24,4 +24,4 @@ using types2test = std::tuple; TEMPLATE_LIST_TEST_CASE("UpdateGuess", "", types2test) { using pt = UpdateGuess; test_property_type({"New Fock Operator", "Old guess"}, {"New guess"}); -} \ No newline at end of file +} diff --git a/tests/python/unit_tests/basis_set/test_basis_set.py b/tests/python/unit_tests/basis_set/test_basis_set.py index df24f138..3ea2e9ad 100644 --- a/tests/python/unit_tests/basis_set/test_basis_set.py +++ b/tests/python/unit_tests/basis_set/test_basis_set.py @@ -17,24 +17,21 @@ class TestAtomicBasisSetFromZ(BaseTestPropertyType): - def setUp(self): self.pt = simde.AtomicBasisSetFromZ() - self.input_labels = ['Atom ID'] - self.result_labels = ['Atomic Basis Set'] + self.input_labels = ["Atom ID"] + self.result_labels = ["Atomic Basis Set"] class TestAtomicBasisSetFromSym(BaseTestPropertyType): - def setUp(self): self.pt = simde.AtomicBasisSetFromSym() - self.input_labels = ['Atom ID'] - self.result_labels = ['Atomic Basis Set'] + self.input_labels = ["Atom ID"] + self.result_labels = ["Atomic Basis Set"] class TestMolecularBasisSet(BaseTestPropertyType): - def setUp(self): self.pt = simde.MolecularBasisSet() - self.input_labels = ['Molecule'] - self.result_labels = ['Molecular Basis Set'] + self.input_labels = ["Molecule"] + self.result_labels = ["Molecular Basis Set"] diff --git a/tests/python/unit_tests/chemical_system/__init__.py b/tests/python/unit_tests/chemical_system/__init__.py index dbacb651..cb2dc389 100644 --- a/tests/python/unit_tests/chemical_system/__init__.py +++ b/tests/python/unit_tests/chemical_system/__init__.py @@ -10,4 +10,4 @@ # distributed under the License is distributed on an "AS IS" BASIS, # WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. # See the License for the specific language governing permissions and -# limitations under the License. \ No newline at end of file +# limitations under the License. diff --git a/tests/python/unit_tests/chemical_system/test_chemical_system.py b/tests/python/unit_tests/chemical_system/test_chemical_system.py index 340ce62a..639c0b03 100644 --- a/tests/python/unit_tests/chemical_system/test_chemical_system.py +++ b/tests/python/unit_tests/chemical_system/test_chemical_system.py @@ -17,48 +17,42 @@ class TestAtomFromZ(BaseTestPropertyType): - def setUp(self): self.pt = simde.AtomFromZ() - self.input_labels = ['Atom ID'] - self.result_labels = ['Atom'] + self.input_labels = ["Atom ID"] + self.result_labels = ["Atom"] class TestAtomFromSym(BaseTestPropertyType): - def setUp(self): self.pt = simde.AtomFromSym() - self.input_labels = ['Atom ID'] - self.result_labels = ['Atom'] + self.input_labels = ["Atom ID"] + self.result_labels = ["Atom"] class TestAtomicDensityMatrixFromZ(BaseTestPropertyType): - def setUp(self): self.pt = simde.AtomicDensityMatrixFromZ() - self.input_labels = ['Atom ID'] - self.result_labels = ['Atomic Density Matrix'] + self.input_labels = ["Atom ID"] + self.result_labels = ["Atomic Density Matrix"] class TestAtomicDensityMatrixFromSym(BaseTestPropertyType): - def setUp(self): self.pt = simde.AtomicDensityMatrixFromSym() - self.input_labels = ['Atom ID'] - self.result_labels = ['Atomic Density Matrix'] + self.input_labels = ["Atom ID"] + self.result_labels = ["Atomic Density Matrix"] class testSymbolFromZ(BaseTestPropertyType): - def setUp(self): self.pt = simde.SymbolFromZ() - self.input_labels = ['Z'] - self.result_labels = ['Symbol'] + self.input_labels = ["Z"] + self.result_labels = ["Symbol"] class testZFromSymbol(BaseTestPropertyType): - def setUp(self): self.pt = simde.ZFromSymbol() - self.input_labels = ['Symbol'] - self.result_labels = ['Z'] + self.input_labels = ["Symbol"] + self.result_labels = ["Z"] diff --git a/tests/python/unit_tests/derivative/__init__.py b/tests/python/unit_tests/derivative/__init__.py index dbacb651..cb2dc389 100644 --- a/tests/python/unit_tests/derivative/__init__.py +++ b/tests/python/unit_tests/derivative/__init__.py @@ -10,4 +10,4 @@ # distributed under the License is distributed on an "AS IS" BASIS, # WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. # See the License for the specific language governing permissions and -# limitations under the License. \ No newline at end of file +# limitations under the License. diff --git a/tests/python/unit_tests/derivative/test_derivative.py b/tests/python/unit_tests/derivative/test_derivative.py index fd04e987..46982e3a 100644 --- a/tests/python/unit_tests/derivative/test_derivative.py +++ b/tests/python/unit_tests/derivative/test_derivative.py @@ -17,7 +17,6 @@ class TestEnergyNuclearGradientStdVectorD(BaseTestPropertyType): - def setUp(self): self.pt = simde.EnergyNuclearGradientStdVectorD() self.input_labels = ["Chemical System", "Arg 1"] @@ -25,7 +24,6 @@ def setUp(self): class TestEnergyNuclearHessianStdVectorD(BaseTestPropertyType): - def setUp(self): self.pt = simde.EnergyNuclearHessianStdVectorD() self.input_labels = ["Chemical System", "Arg 1", "Arg 2"] @@ -33,7 +31,6 @@ def setUp(self): class TestAOEnergyNuclearGradientStdVectorD(BaseTestPropertyType): - def setUp(self): self.pt = simde.AOEnergyNuclearGradientStdVectorD() self.input_labels = ["AOs", "Chemical System", "Arg 1"] @@ -41,7 +38,6 @@ def setUp(self): class TestAOEnergyNuclearHessianStdVectorD(BaseTestPropertyType): - def setUp(self): self.pt = simde.AOEnergyNuclearHessianStdVectorD() self.input_labels = ["AOs", "Chemical System", "Arg 1", "Arg 2"] diff --git a/tests/python/unit_tests/energy/test_energy.py b/tests/python/unit_tests/energy/test_energy.py index fbbc13f7..98ccc1b8 100644 --- a/tests/python/unit_tests/energy/test_energy.py +++ b/tests/python/unit_tests/energy/test_energy.py @@ -17,16 +17,14 @@ class TestTotalEnergy(BaseTestPropertyType): - def setUp(self): self.pt = simde.TotalEnergy() - self.input_labels = ['Chemical System'] - self.result_labels = ['Energy'] + self.input_labels = ["Chemical System"] + self.result_labels = ["Energy"] class TestAOEnergy(BaseTestPropertyType): - def setUp(self): self.pt = simde.AOEnergy() - self.input_labels = ['Chemical System', 'AOs'] - self.result_labels = ['Energy'] + self.input_labels = ["Chemical System", "AOs"] + self.result_labels = ["Energy"] diff --git a/tests/python/unit_tests/evaluate_braket/test_evaluate_braket.py b/tests/python/unit_tests/evaluate_braket/test_evaluate_braket.py index e446b2bb..80b90959 100644 --- a/tests/python/unit_tests/evaluate_braket/test_evaluate_braket.py +++ b/tests/python/unit_tests/evaluate_braket/test_evaluate_braket.py @@ -17,56 +17,49 @@ class Testaos_t_e_aos(BaseTestPropertyType): - def setUp(self): self.pt = simde.aos_t_e_aos() - self.input_labels = ['BraKet'] - self.result_labels = ['tensor representation'] + self.input_labels = ["BraKet"] + self.result_labels = ["tensor representation"] class Testaos_v_en_aos(BaseTestPropertyType): - def setUp(self): self.pt = simde.aos_v_en_aos() - self.input_labels = ['BraKet'] - self.result_labels = ['tensor representation'] + self.input_labels = ["BraKet"] + self.result_labels = ["tensor representation"] class Testaos_rho_e_cmos_aos(BaseTestPropertyType): - def setUp(self): self.pt = simde.aos_rho_e_cmos_aos() - self.input_labels = ['BraKet'] - self.result_labels = ['tensor representation'] + self.input_labels = ["BraKet"] + self.result_labels = ["tensor representation"] class TestERI2(BaseTestPropertyType): - def setUp(self): self.pt = simde.ERI2() - self.input_labels = ['BraKet'] - self.result_labels = ['tensor representation'] + self.input_labels = ["BraKet"] + self.result_labels = ["tensor representation"] class TestERI3(BaseTestPropertyType): - def setUp(self): self.pt = simde.ERI3() - self.input_labels = ['BraKet'] - self.result_labels = ['tensor representation'] + self.input_labels = ["BraKet"] + self.result_labels = ["tensor representation"] class TestERI4(BaseTestPropertyType): - def setUp(self): self.pt = simde.ERI4() - self.input_labels = ['BraKet'] - self.result_labels = ['tensor representation'] + self.input_labels = ["BraKet"] + self.result_labels = ["tensor representation"] class TestESCF_CMOs(BaseTestPropertyType): - def setUp(self): self.pt = simde.ESCF_CMOs() - self.input_labels = ['BraKet'] - self.result_labels = ['tensor representation'] + self.input_labels = ["BraKet"] + self.result_labels = ["tensor representation"] diff --git a/tests/python/unit_tests/numerical_methods/test_numerical_methods.py b/tests/python/unit_tests/numerical_methods/test_numerical_methods.py index b7d360ae..d2caaff3 100644 --- a/tests/python/unit_tests/numerical_methods/test_numerical_methods.py +++ b/tests/python/unit_tests/numerical_methods/test_numerical_methods.py @@ -17,8 +17,7 @@ class TestGeneralizedEigenSolve(BaseTestPropertyType): - def setUp(self): self.pt = simde.GeneralizedEigenSolve() - self.input_labels = ['Matrix', 'Metric'] - self.result_labels = ['Eigen values', 'Eigen vectors'] + self.input_labels = ["Matrix", "Metric"] + self.result_labels = ["Eigen values", "Eigen vectors"] diff --git a/tests/python/unit_tests/optimize/test_optimize.py b/tests/python/unit_tests/optimize/test_optimize.py index d0e3dfc1..4e7df355 100644 --- a/tests/python/unit_tests/optimize/test_optimize.py +++ b/tests/python/unit_tests/optimize/test_optimize.py @@ -15,29 +15,26 @@ import simde from test_property_type import BaseTestPropertyType -inp_desc = 'Object to optimize the objective function with respect to' -out_desc = 'Object that optimizes the objective function' +inp_desc = "Object to optimize the objective function with respect to" +out_desc = "Object that optimizes the objective function" class TestOptimizeRSCFEnergyWRTRSCFWavefunction(BaseTestPropertyType): - def setUp(self): self.pt = simde.OptimizeRSCFEnergyWRTRSCFWavefunction() - self.input_labels = ['BraKet', inp_desc] - self.result_labels = ['tensor representation', out_desc] + self.input_labels = ["BraKet", inp_desc] + self.result_labels = ["tensor representation", out_desc] class TestTotalEnergyNuclearOptimization(BaseTestPropertyType): - def setUp(self): self.pt = simde.TotalEnergyNuclearOptimization() - self.input_labels = ['Chemical System', inp_desc] - self.result_labels = ['Energy', out_desc] + self.input_labels = ["Chemical System", inp_desc] + self.result_labels = ["Energy", out_desc] class TestAOEnergyNuclearOptimization(BaseTestPropertyType): - def setUp(self): self.pt = simde.AOEnergyNuclearOptimization() - self.input_labels = ['Chemical System', 'AOs', inp_desc] - self.result_labels = ['Energy', out_desc] + self.input_labels = ["Chemical System", "AOs", inp_desc] + self.result_labels = ["Energy", out_desc] diff --git a/tests/python/unit_tests/quantum_mechanics/test_quantum_mechanics.py b/tests/python/unit_tests/quantum_mechanics/test_quantum_mechanics.py index 9eee8740..eb1f5047 100644 --- a/tests/python/unit_tests/quantum_mechanics/test_quantum_mechanics.py +++ b/tests/python/unit_tests/quantum_mechanics/test_quantum_mechanics.py @@ -17,32 +17,28 @@ class TestFockOperator_e_density(BaseTestPropertyType): - def setUp(self): self.pt = simde.FockOperator_e_density() - self.input_labels = ['Hamiltonian', 'Density'] - self.result_labels = ['Fock operator'] + self.input_labels = ["Hamiltonian", "Density"] + self.result_labels = ["Fock operator"] class TestFockOperator_decomposable_e_density(BaseTestPropertyType): - def setUp(self): self.pt = simde.FockOperator_decomposable_e_density() - self.input_labels = ['Hamiltonian', 'Density'] - self.result_labels = ['Fock operator'] + self.input_labels = ["Hamiltonian", "Density"] + self.result_labels = ["Fock operator"] class TestRSCFGuess(BaseTestPropertyType): - def setUp(self): self.pt = simde.RSCFGuess() - self.input_labels = ['Hamiltonian', 'AOs'] - self.result_labels = ['Initial Wavefunction'] + self.input_labels = ["Hamiltonian", "AOs"] + self.result_labels = ["Initial Wavefunction"] class TestUpdateRSCFGuess(BaseTestPropertyType): - def setUp(self): self.pt = simde.UpdateRSCFGuess() - self.input_labels = ['New Fock Operator', 'Old guess'] - self.result_labels = ['New guess'] + self.input_labels = ["New Fock Operator", "Old guess"] + self.result_labels = ["New guess"] diff --git a/tests/python/unit_tests/test_property_type.py b/tests/python/unit_tests/test_property_type.py index 4c9aa926..766bc257 100644 --- a/tests/python/unit_tests/test_property_type.py +++ b/tests/python/unit_tests/test_property_type.py @@ -14,9 +14,10 @@ import unittest +import pluginplay as pp # noqa F401, needed for inputs() and results() -class BaseTestPropertyType(unittest.TestCase): +class BaseTestPropertyType(unittest.TestCase): def setUp(self): self.pt = None self.input_labels = None diff --git a/tests/python/unit_tests/test_simde.py b/tests/python/unit_tests/test_simde.py index 759da2d4..5aa3d0dc 100644 --- a/tests/python/unit_tests/test_simde.py +++ b/tests/python/unit_tests/test_simde.py @@ -15,12 +15,12 @@ # import os -import parallelzone as pz -import pluginplay as pp import sys import unittest -if __name__ == '__main__': +import parallelzone as pz + +if __name__ == "__main__": rv = pz.runtime.RuntimeView() my_dir = os.path.dirname(os.path.realpath(__file__)) diff --git a/tests/python/unit_tests/utils/test_utils.py b/tests/python/unit_tests/utils/test_utils.py index 9b208f28..3b220933 100644 --- a/tests/python/unit_tests/utils/test_utils.py +++ b/tests/python/unit_tests/utils/test_utils.py @@ -17,8 +17,7 @@ class TestHamiltonianFromChemicalSystem(BaseTestPropertyType): - def setUp(self): self.pt = simde.HamiltonianFromChemicalSystem() - self.input_labels = ['Object to convert from'] - self.result_labels = ['Converted object'] + self.input_labels = ["Object to convert from"] + self.result_labels = ["Converted object"]