nwchemex-pluginplay 1.0.63__tar.gz

nwchemex_pluginplay-1.0.63/.clang-format

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+# Copyright 2022 NWChemEx-Project
+#
+# Licensed under the Apache License, Version 2.0 (the "License");
+# you may not use this file except in compliance with the License.
+# You may obtain a copy of the License at
+#
+# http://www.apache.org/licenses/LICENSE-2.0
+#
+# Unless required by applicable law or agreed to in writing, software
+# 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.
+
+---
+Language:        Cpp
+# BasedOnStyle:  Mozilla
+AccessModifierOffset: -4
+AlignAfterOpenBracket: Align
+AlignConsecutiveAssignments: true
+AlignConsecutiveDeclarations: false
+AlignEscapedNewlines: Left
+AlignOperands:   true
+AlignTrailingComments: true
+AllowAllParametersOfDeclarationOnNextLine: true
+AllowShortBlocksOnASingleLine: true
+AllowShortCaseLabelsOnASingleLine: true
+AllowShortFunctionsOnASingleLine: All
+AllowShortIfStatementsOnASingleLine: true
+AllowShortLoopsOnASingleLine: true
+AlwaysBreakAfterDefinitionReturnType: false
+AlwaysBreakAfterReturnType: None
+AlwaysBreakBeforeMultilineStrings: false
+AlwaysBreakTemplateDeclarations: true
+BinPackArguments: true
+BinPackParameters: true
+BraceWrapping:
+  AfterClass:      false
+  AfterControlStatement: false
+  AfterEnum:       false
+  AfterFunction:   false
+  AfterNamespace:  false
+  AfterObjCDeclaration: false
+  AfterStruct:     false
+  AfterUnion:      false
+  BeforeCatch:     false
+  BeforeElse:      false
+  IndentBraces:    false
+BreakAfterJavaFieldAnnotations: false
+BreakBeforeBinaryOperators: None
+BreakBeforeBraces: Custom
+BreakBeforeInheritanceComma: false
+BreakBeforeTernaryOperators: false
+BreakConstructorInitializers: AfterColon
+BreakStringLiterals: true
+ColumnLimit:     80
+CommentPragmas:  '^ IWYU pragma:'
+CompactNamespaces: false
+ConstructorInitializerAllOnOneLineOrOnePerLine: true
+ConstructorInitializerIndentWidth: 2
+ContinuationIndentWidth: 2
+Cpp11BracedListStyle: true
+DerivePointerAlignment: false
+DisableFormat:   false
+ExperimentalAutoDetectBinPacking: false
+FixNamespaceComments: true
+ForEachMacros:   [ foreach, Q_FOREACH, BOOST_FOREACH ]
+IncludeCategories:
+  - Regex:           '^"'
+    Priority:        1
+  - Regex:           '^<'
+    Priority:        2
+IncludeIsMainRegex: '(Test)$'
+IndentCaseLabels: true
+IndentWidth: 4
+IndentWrappedFunctionNames: false
+JavaScriptQuotes: Leave
+JavaScriptWrapImports: true
+KeepEmptyLinesAtTheStartOfBlocks: false
+MacroBlockBegin: ''
+MacroBlockEnd:   ''
+MaxEmptyLinesToKeep: 1
+NamespaceIndentation: None
+ObjCBlockIndentWidth: 4
+ObjCSpaceAfterProperty: true
+ObjCSpaceBeforeProtocolList: false
+PenaltyBreakBeforeFirstCallParameter: 19
+PenaltyBreakComment: 300
+PenaltyBreakFirstLessLess: 120
+PenaltyBreakString: 1000
+PenaltyExcessCharacter: 1000000
+PenaltyReturnTypeOnItsOwnLine: 200
+PointerAlignment: Left
+ReflowComments:  true
+SortIncludes:    true
+SpaceAfterCStyleCast: false
+SpaceAfterTemplateKeyword: false
+SpaceBeforeAssignmentOperators: true
+SpaceBeforeParens: Never
+SpaceInEmptyParentheses: false
+SpacesBeforeTrailingComments: 1
+SpacesInAngles:  false
+SpacesInCStyleCastParentheses: false
+SpacesInContainerLiterals: false
+SpacesInParentheses: false
+SpacesInSquareBrackets: false
+Standard:        Cpp11
+TabWidth:        8
+UseTab:          Never
+...

nwchemex_pluginplay-1.0.63/.github/workflows/merge.yaml

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+# Copyright 2023 NWChemEx-Project
+#
+# Licensed under the Apache License, Version 2.0 (the "License");
+# you may not use this file except in compliance with the License.
+# You may obtain a copy of the License at
+#
+# http://www.apache.org/licenses/LICENSE-2.0
+#
+# Unless required by applicable law or agreed to in writing, software
+# 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.
+#
+
+name: Merge Workflow
+
+on:
+  push:
+    branches:
+      - master
+
+jobs:
+  tag-commit:
+    uses: NWChemEx/.github/.github/workflows/tag.yaml@master
+    secrets: inherit
+
+  deploy_nwx_docs:
+    uses: NWChemEx/.github/.github/workflows/deploy_nwx_docs.yaml@master
+    with:
+      doc_target: "pluginplay_cxx_api"
+    secrets: inherit
+
+  platform_matrix:
+    uses: NWChemEx/.github/.github/workflows/platform_matrix.yaml@master
+
+  build_pypi_dist:
+    needs: [tag-commit, platform_matrix]
+    strategy:
+      fail-fast: false
+      matrix:
+        include: ${{ fromJSON(needs.platform_matrix.outputs.release_matrix) }}
+    runs-on: ${{ matrix.os }}
+    steps:
+      - name: Build PyPI Distribution
+        uses: NWChemEx/.github/.github/actions/build_pypi_dist@master
+        with:
+          cibw_build: ${{ matrix.cibw_build }}
+          build_sdist: ${{ matrix.os == 'ubuntu-latest' && 'true' || 'false' }}
+          needs_mpi: "true"
+          needs_boost: "true"
+
+      - name: Upload Distribution Artifact
+        uses: actions/upload-artifact@v4
+        with:
+          name: dist-${{ matrix.os }}
+          path: dist/
+
+  # A separate, ubuntu-only publish job (rather than a publish step per
+  # build_pypi_dist leg) because pypa/gh-action-pypi-publish only runs on
+  # Linux, and because PyPI trusted publishing does not support reusable
+  # workflows (this job must be defined directly here, not delegated).
+  deploy_to_pypi:
+    needs: build_pypi_dist
+    runs-on: ubuntu-latest
+    permissions:
+      id-token: write
+    steps:
+      - name: Download All Distributions
+        uses: actions/download-artifact@v4
+        with:
+          pattern: dist-*
+          path: dist
+          merge-multiple: true
+
+      - name: Publish to PyPI
+        uses: pypa/gh-action-pypi-publish@release/v1
+        with:
+          packages-dir: dist/

nwchemex_pluginplay-1.0.63/.github/workflows/nightly.yaml

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+# Copyright 2025 NWChemEx-Project
+#
+# Licensed under the Apache License, Version 2.0 (the "License");
+# you may not use this file except in compliance with the License.
+# You may obtain a copy of the License at
+#
+# http://www.apache.org/licenses/LICENSE-2.0
+#
+# Unless required by applicable law or agreed to in writing, software
+# 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.
+#
+
+name: Nightly Workflow
+# Re-runs the same build/test jobs pull_request.yaml runs, on a schedule, to
+# catch breakage that originates outside the repo (upstream dependency
+# releases, refreshed GitHub runner images) rather than from a code change.
+# Keep the job list below in sync with pull_request.yaml.
+
+on:
+  schedule:
+    - cron: "0 6 * * *" # Every day at 06:00 UTC (00:00 CST)
+
+jobs:
+  test_cmake_build:
+    uses: NWChemEx/.github/.github/workflows/test_nwx_cmake_build.yaml@master
+    with:
+      run_python_tests: "true"
+
+  test_pip_build:
+    uses: NWChemEx/.github/.github/workflows/test_nwx_pip_build.yaml@master

nwchemex_pluginplay-1.0.63/.github/workflows/pull_request.yaml

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+# Copyright 2023 NWChemEx-Project
+#
+# Licensed under the Apache License, Version 2.0 (the "License");
+# you may not use this file except in compliance with the License.
+# You may obtain a copy of the License at
+#
+# http://www.apache.org/licenses/LICENSE-2.0
+#
+# Unless required by applicable law or agreed to in writing, software
+# 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.
+#
+
+name: Pull Request Workflow
+
+on:
+  pull_request:
+    branches:
+      - master
+
+jobs:
+  check_formatting:
+    uses: NWChemEx/.github/.github/workflows/check_formatting.yaml@master
+
+  test_nwx_docs:
+    uses: NWChemEx/.github/.github/workflows/test_nwx_docs.yaml@master
+    with:
+      doc_target: "pluginplay_cxx_api"
+
+  test_cmake_build:
+    uses: NWChemEx/.github/.github/workflows/test_nwx_cmake_build.yaml@master
+    with:
+      run_python_tests: "true"
+
+  test_pip_build:
+    uses: NWChemEx/.github/.github/workflows/test_nwx_pip_build.yaml@master

nwchemex_pluginplay-1.0.63/.gitignore

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+# Copyright 2022 NWChemEx-Project
+#
+# Licensed under the Apache License, Version 2.0 (the "License");
+# you may not use this file except in compliance with the License.
+# You may obtain a copy of the License at
+#
+# http://www.apache.org/licenses/LICENSE-2.0
+#
+# Unless required by applicable law or agreed to in writing, software
+# 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.
+
+# These are extensions commonly used to denote temporary files
+*.tmp
+*.autosave
+*.bak
+
+# These are directories used by IDEs for storing settings
+.idea/
+.vscode/
+.cache
+
+# These are common Python virtual enviornment directory names
+venv/
+docs/venv/
+
+# This is where Jupyter/IPython store backup files
+.ipynb_checkpoints/
+
+# Byte-compiled Python
+__pycache__/
+
+# These are common build directory names
+build*/
+docs/build
+docs/source/_build
+docs/doxyoutput
+docs/source/api
+*-build-*/
+_build/
+Debug/
+Release/
+
+# Users commonly store their specific CMake settings in a toolchain file
+toolchain.cmake
+
+# These are the default names for the components of the cache
+cache.db
+uuid.db
+
+install/
+
+# These are MacOS files
+.DS_Store
+
+# Automatically installed in dev mode
+.pre-commit-config.yaml

nwchemex_pluginplay-1.0.63/.licenserc.yaml

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+# Copyright 2021 NWChemEx-Project
+#
+# Licensed under the Apache License, Version 2.0 (the "License");
+# you may not use this file except in compliance with the License.
+# You may obtain a copy of the License at
+#
+# http://www.apache.org/licenses/LICENSE-2.0
+#
+# Unless required by applicable law or agreed to in writing, software
+# 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.
+#
+header:
+  license:
+    spdx-id: Apache-2.0
+    copyright-owner: NWChemEx-Project
+
+  paths-ignore:
+    - .github/
+    - docs/Makefile
+    - docs/requirements.txt
+    - cmake/generate_module_docs.cpp.in
+    - LICENSE
+    - version.txt
+    - build/
+
+  comment: never

nwchemex_pluginplay-1.0.63/CMakeLists.txt

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+# Copyright 2026 NWChemEx-Project
+#
+# Licensed under the Apache License, Version 2.0 (the "License");
+# you may not use this file except in compliance with the License.
+# You may obtain a copy of the License at
+#
+# http://www.apache.org/licenses/LICENSE-2.0
+#
+# Unless required by applicable law or agreed to in writing, software
+# 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.
+
+cmake_minimum_required(VERSION 3.14)
+
+# Downloads common CMake modules used throughout NWChemEx. Included before
+# project() so nwx_set_version() is available to compute the version.
+include(cmake/get_nwx_cmake.cmake)
+
+# Version from scikit-build-core (wheels/sdists) or the latest git tag.
+include(nwx_set_version)
+nwx_set_version(pp_version "${CMAKE_CURRENT_LIST_DIR}")
+project(pluginplay VERSION "${pp_version}" LANGUAGES CXX)
+
+include(disable_in_source_builds)
+include(set_default_nwx_options)
+option(BUILD_ROCKSDB          "Enable RocksDB backend of the cache"    OFF)
+
+# Documentation target
+include(nwx_cxx_api_docs)
+nwx_cxx_api_docs("cxx/include" "cxx/src")
+
+# Dependencies
+include(get_dependencies)
+get_dependencies(utilities parallelzone libfort boost)
+
+# pybind11 must be fetched before nwx_library because python_wrapper.hpp is a
+# public PluginPlay header that conditionally includes pybind11/pybind11.h when
+# BUILD_PYBIND11 is defined.  Without pybind11 on the include path the library
+# sources themselves fail to compile.
+if(BUILD_PYBIND11_BINDINGS)
+    get_dependencies(pybind11)
+    # Development.Module is enough for the .so extension (built via
+    # pybind11_add_module, which intentionally avoids linking libpython so
+    # the module can be loaded by any Python that provides the symbols at
+    # runtime). Development.Embed additionally provides the Python::Python
+    # target (see below), needed so any C++-only executable that transitively
+    # links this library (e.g. a Catch2 test binary, here or in a downstream
+    # ecosystem project) gets those symbols resolved at link time instead --
+    # an executable can't defer resolution to runtime the way a shared
+    # library/extension can. This used to be gated on BUILD_TESTING, but
+    # get_dependencies() force-sets BUILD_TESTING=OFF while FetchContent'ing
+    # this project as someone else's dependency, which left downstream test
+    # executables (e.g. simde's unit_test_simde) linking a libpluginplay.dylib
+    # with no libpython and unresolved CPython symbols, aborting at load time.
+    # Probing for Development.Embed instead of requiring it keeps manylinux
+    # wheel-build containers (which deliberately don't ship libpython.so, and
+    # never link a C++ executable against this library anyway) working: the
+    # component there just won't be found, and Python::Python is skipped
+    # below.
+    find_package(Python REQUIRED COMPONENTS Interpreter Development.Module)
+    find_package(Python QUIET COMPONENTS Development.Embed)
+endif()
+
+# TODO: add RocksDB handling when BUILD_ROCKSDB=ON
+
+# Build the library
+include(nwx_library)
+nwx_library(${PROJECT_NAME} "cxx/include" "cxx/src"
+    utilities parallelzone
+    PUBLIC  boost
+    PRIVATE libfort)
+
+# PluginPlay exposes a compile-time flag so its source can #ifdef pybind11 paths.
+# pybind11::pybind11 is added PUBLIC so downstream consumers that include
+# python_wrapper.hpp (a public header) also get the pybind11 include dirs.
+if(BUILD_PYBIND11_BINDINGS)
+    target_compile_definitions(${PROJECT_NAME} PUBLIC BUILD_PYBIND11)
+    # pybind11::pybind11 provides pybind11 headers. python_wrapper.hpp (a
+    # public header, compiled into this library whenever BUILD_PYBIND11 is
+    # set) calls the CPython C API directly. As a *shared* library,
+    # ${PROJECT_NAME} itself tolerates those symbols staying undefined until
+    # runtime (same as the pybind11 extension module); it's only the Catch2
+    # test *executables* below that need them fully resolved at link time,
+    # so only link libpython (Python::Python, from Development.Embed above)
+    # when those executables are actually built.
+    # Python::Module (Development.Module) provides the Python.h include path
+    # python_wrapper.hpp needs to even compile; it's always available (see
+    # find_package above) and, unlike Python::Python, doesn't link libpython.
+    target_link_libraries(${PROJECT_NAME} PUBLIC pybind11::pybind11 Python::Module)
+    if(TARGET Python::Python)
+        target_link_libraries(${PROJECT_NAME} PUBLIC Python::Python)
+    endif()
+endif()
+
+# Python module
+include(nwx_python_module)
+nwx_python_module(${PROJECT_NAME} "cxx/src")
+
+# C++ tests
+include(catch2_tests_from_dir)
+catch2_tests_from_dir(
+    "unit_test_${PROJECT_NAME}"
+    "tests/cxx/unit_tests/${PROJECT_NAME}"
+    ${PROJECT_NAME}
+    PRIVATE_INCLUDES cxx/src
+)
+catch2_tests_from_dir(
+    "test_regression_${PROJECT_NAME}"
+    "tests/cxx/regression_tests"
+    ${PROJECT_NAME}
+    PRIVATE_INCLUDES cxx/src
+)
+catch2_tests_from_dir(
+    "test_${PROJECT_NAME}_docs"
+    "tests/cxx/doc_snippets"
+    ${PROJECT_NAME}
+    PRIVATE_INCLUDES cxx/src
+)
+
+# py_test_pluginplay: a pybind11 module exposing C++ test fixtures (BaseClass,
+# property types, etc.) to tests/python/unit_tests/*.py. Not part of the
+# installed package -- test-only, built in place alongside the other test
+# binaries. The old build system built this via nwx_add_pybind11_module(...);
+# reuses nwx_python_module (its NO_INSTALL keeps this out of the wheel). Its
+# sources are prefixed export_ so they match the macro's source filter.
+if(BUILD_PYBIND11_BINDINGS AND BUILD_TESTING)
+    nwx_python_module(py_test_pluginplay "tests/python/unit_tests" NO_INSTALL)
+endif()
+
+# pluginplay_examples: a pybind11 module (EXPORT_PLUGIN, in
+# tests/python/doc_snippets/export_pluginplay_examples.cpp) exposing the
+# tutorial "Classical Force"/"Coulomb's Law" example modules to
+# tests/python/doc_snippets/*.py. Depends on a small library built from the
+# (non-test) implementation files under tests/cxx/doc_snippets -- listed
+# explicitly rather than globbed, since that directory also holds Catch2
+# TEST_CASE files and a custom main() (used by test_pluginplay_docs above)
+# that aren't part of the example modules themselves. The pybind11 module
+# itself reuses nwx_python_module (DEPENDS for the extra link libraries,
+# NO_INSTALL to keep it out of the wheel); the supporting library is plain
+# C++, not a pybind11 module, so it's built via nwx_library(... SOURCES ...
+# NO_INSTALL) instead.
+if(BUILD_PYBIND11_BINDINGS AND BUILD_TESTING)
+    set(_pluginplay_examples_dir "${CMAKE_CURRENT_SOURCE_DIR}/tests/cxx/doc_snippets")
+    nwx_library(pluginplay_examples_impl
+        "tests/cxx/doc_snippets" "tests/cxx/doc_snippets"
+        ${PROJECT_NAME}
+        SOURCES
+            "${_pluginplay_examples_dir}/classical_force.cpp"
+            "${_pluginplay_examples_dir}/coulombs_law.cpp"
+            "${_pluginplay_examples_dir}/load_modules.cpp"
+            "${_pluginplay_examples_dir}/screened_coulombs_law.cpp"
+            "${_pluginplay_examples_dir}/templated_coulombs_law.cpp"
+        TYPE STATIC
+        NO_INSTALL
+    )
+
+    nwx_python_module(pluginplay_examples "tests/python/doc_snippets" NO_INSTALL
+        DEPENDS parallelzone pluginplay_examples_impl
+    )
+endif()