nwchemex-tensorwrapper 0.0.107__tar.gz

nwchemex_tensorwrapper-0.0.107/.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
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+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
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+ObjCBlockIndentWidth: 4
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+Standard:        Cpp11
+TabWidth:        8
+UseTab:          Never
+...

nwchemex_tensorwrapper-0.0.107/.github/enable_sigma.cmake

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+set(ENABLE_SIGMA ON)

nwchemex_tensorwrapper-0.0.107/.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: "tensorwrapper_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_tensorwrapper-0.0.107/.github/workflows/nightly.yaml

@@ -0,0 +1,39 @@
+# 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_cmake_build_with_sigma:
+    uses: NWChemEx/.github/.github/workflows/test_nwx_cmake_build.yaml@master
+    with:
+      run_python_tests: "true"
+      cmake_opts: "-DENABLE_SIGMA=ON"
+
+  test_pip_build:
+    uses: NWChemEx/.github/.github/workflows/test_nwx_pip_build.yaml@master

nwchemex_tensorwrapper-0.0.107/.github/workflows/pull_request.yaml

@@ -0,0 +1,44 @@
+# 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: "tensorwrapper_cxx_api"
+
+  test_cmake_build:
+    uses: NWChemEx/.github/.github/workflows/test_nwx_cmake_build.yaml@master
+    with:
+      run_python_tests: "true"
+
+  test_cmake_build_with_sigma:
+    uses: NWChemEx/.github/.github/workflows/test_nwx_cmake_build.yaml@master
+    with:
+      run_python_tests: "true"
+      cmake_opts: "-DENABLE_SIGMA=ON"
+
+  test_pip_build:
+    uses: NWChemEx/.github/.github/workflows/test_nwx_pip_build.yaml@master

nwchemex_tensorwrapper-0.0.107/.gitignore

@@ -0,0 +1,56 @@
+# 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/
+.cursor/
+
+# 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/
+install/
+# Users commonly store their specific CMake settings in a toolchain file
+toolchain.cmake
+
+.devcontainers/
+
+# These are MacOS files
+.DS_Store
+
+# Automatically installed in dev mode
+.pre-commit-config.yaml

nwchemex_tensorwrapper-0.0.107/.licenserc.yaml

@@ -0,0 +1,31 @@
+# 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
+    - LICENSE
+    - cmake/config.hpp.in
+    - cmake/FindcuTENSOR.cmake
+    - docs/requirements.txt
+    - docs/source/bibliography/*.bib
+    - version.txt
+    - build/
+
+  comment: never

nwchemex_tensorwrapper-0.0.107/CMakeLists.txt

@@ -0,0 +1,81 @@
+# 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(tw_version "${CMAKE_CURRENT_LIST_DIR}")
+project(tensorwrapper VERSION "${tw_version}" LANGUAGES CXX)
+
+include(disable_in_source_builds)
+include(set_default_nwx_options)
+option(ENABLE_CUTENSOR         "Enable cuTENSOR GPU backend"           OFF)
+
+# Documentation target
+include(nwx_cxx_api_docs)
+nwx_cxx_api_docs("cxx/include" "cxx/src")
+
+# Dependencies
+include(get_dependencies)
+get_dependencies(utilities parallelzone wtf eigen boost)
+
+# TODO: ENABLE_CUTENSOR handling
+
+# Build the library
+include(nwx_library)
+nwx_library(${PROJECT_NAME} "cxx/include" "cxx/src"
+    utilities parallelzone wtf
+    PUBLIC eigen boost)
+
+# Generated config headers (e.g. from configure_file) live in binary dir
+target_include_directories(${PROJECT_NAME} PUBLIC
+    $<BUILD_INTERFACE:${CMAKE_CURRENT_BINARY_DIR}>)
+
+# 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}"
+    ${PROJECT_NAME}
+    PRIVATE_INCLUDES cxx/src
+)
+catch2_tests_from_dir(
+    "test_acceptance_${PROJECT_NAME}"
+    "tests/cxx/acceptance_tests/${PROJECT_NAME}"
+    ${PROJECT_NAME}
+    PRIVATE_INCLUDES cxx/src
+)
+catch2_tests_from_dir(
+    "test_performance_${PROJECT_NAME}"
+    "tests/cxx/performance_tests/${PROJECT_NAME}"
+    ${PROJECT_NAME}
+    PRIVATE_INCLUDES cxx/src
+)
+
+# py_test_tensorwrapper: a pybind11 module exposing C++ test fixtures to
+# tests/python/unit_tests/*.py (e.g. tensor/test_tensor.py imports
+# py_test_tensorwrapper.testing). Not part of the installed package --
+# test-only, built in place alongside the other test binaries.
+if(BUILD_PYBIND11_BINDINGS AND BUILD_TESTING)
+    nwx_python_module(py_test_tensorwrapper "tests/python/unit_tests" NO_INSTALL)
+endif()

nwchemex_tensorwrapper-0.0.107/LICENSE

@@ -0,0 +1,177 @@
+
+                                 Apache License
+                           Version 2.0, January 2004
+                        http://www.apache.org/licenses/
+
+   TERMS AND CONDITIONS FOR USE, REPRODUCTION, AND DISTRIBUTION
+
+   1. Definitions.
+
+      "License" shall mean the terms and conditions for use, reproduction,
+      and distribution as defined by Sections 1 through 9 of this document.
+
+      "Licensor" shall mean the copyright owner or entity authorized by
+      the copyright owner that is granting the License.
+
+      "Legal Entity" shall mean the union of the acting entity and all
+      other entities that control, are controlled by, or are under common
+      control with that entity. For the purposes of this definition,
+      "control" means (i) the power, direct or indirect, to cause the
+      direction or management of such entity, whether by contract or
+      otherwise, or (ii) ownership of fifty percent (50%) or more of the
+      outstanding shares, or (iii) beneficial ownership of such entity.
+
+      "You" (or "Your") shall mean an individual or Legal Entity
+      exercising permissions granted by this License.
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+      including but not limited to software source code, documentation
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+
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+      "Derivative Works" shall mean any work, whether in Source or Object
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+      of this License, Derivative Works shall not include works that remain
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+   5. Submission of Contributions. Unless You explicitly state otherwise,
+      any Contribution intentionally submitted for inclusion in the Work
+      by You to the Licensor shall be under the terms and conditions of
+      this License, without any additional terms or conditions.
+      Notwithstanding the above, nothing herein shall supersede or modify
+      the terms of any separate license agreement you may have executed
+      with Licensor regarding such Contributions.
+
+   6. Trademarks. This License does not grant permission to use the trade
+      names, trademarks, service marks, or product names of the Licensor,
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+   7. Disclaimer of Warranty. Unless required by applicable law or
+      agreed to in writing, Licensor provides the Work (and each
+      Contributor provides its Contributions) on an "AS IS" BASIS,
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+   8. Limitation of Liability. In no event and under no legal theory,
+      whether in tort (including negligence), contract, or otherwise,
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+      negligent acts) or agreed to in writing, shall any Contributor be
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+
+   END OF TERMS AND CONDITIONS

nwchemex_tensorwrapper-0.0.107/PKG-INFO

@@ -0,0 +1,15 @@
+Metadata-Version: 2.2
+Name: nwchemex-tensorwrapper
+Version: 0.0.107
+Summary: Tensor abstraction library for the NWChemEx ecosystem
+License: Apache-2.0
+Requires-Python: >=3.8
+Requires-Dist: pybind11
+Requires-Dist: nwchemex-nwxcmake>=0.1.0
+Requires-Dist: nwchemex-utilities>=0.1.45
+Requires-Dist: nwchemex-parallelzone>=0.1.43
+Provides-Extra: dev
+Requires-Dist: pytest; extra == "dev"
+Requires-Dist: pre-commit; extra == "dev"
+Requires-Dist: numpy; extra == "dev"
+

nwchemex_tensorwrapper-0.0.107/README.md

@@ -0,0 +1,19 @@
+<!--
+  ~ 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.
+-->
+
+# TensorWrapper
+
+[![Nightly Workflow](https://github.com/NWChemEx/TensorWrapper/actions/workflows/nightly.yaml/badge.svg)](https://github.com/NWChemEx/TensorWrapper/actions/workflows/nightly.yaml)