add package files

.coveragerc

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+# .coveragerc to control coverage.py
+[run]
+branch = True
+source = matbexp
+# omit = bad_file.py
+
+[paths]
+source =
+    src/
+    */site-packages/
+
+[report]
+# Regexes for lines to exclude from consideration
+exclude_lines =
+    # Have to re-enable the standard pragma
+    pragma: no cover
+
+    # Don't complain about missing debug-only code:
+    def __repr__
+    if self\.debug
+
+    # Don't complain if tests don't hit defensive assertion code:
+    raise AssertionError
+    raise NotImplementedError
+
+    # Don't complain if non-runnable code isn't run:
+    if 0:
+    if __name__ == .__main__.:

.github/dependabot.yml

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+version: 2
+updates:
+
+- package-ecosystem: pip
+  directory: "/"
+  schedule:
+    interval: daily
+    time: "10:00"
+  open-pull-requests-limit: 10
+
+- package-ecosystem: docker
+  directory: "/"
+  schedule:
+    interval: daily
+  open-pull-requests-limit: 10
+  ignore:
+    # Only send PRs for patch versions of Python.
+    - dependency-name: "python"
+      update-types: [ "version-update:semver-major", "version-update:semver-minor" ]
+
+- package-ecosystem: npm
+  directory: "/"
+  schedule:
+    interval: monthly
+    time: "10:00"
+  open-pull-requests-limit: 10

.github/workflows/ci.yml

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+# Reference: https://docs.github.com/en/actions
+
+name: tests
+
+on:
+  push:
+    # Avoid using all the resources/limits available by checking only
+    # relevant branches and tags. Other branches can be checked via PRs.
+    branches: [main]
+    tags: ['v[0-9]*', '[0-9]+.[0-9]+*']  # Match tags that resemble a version
+  pull_request:  # Run in every PR
+  workflow_dispatch:  # Allow manually triggering the workflow
+  schedule:
+    # Run roughly every 15 days at 00:00 UTC
+    # (useful to check if updates on dependencies break the package)
+    - cron: '0 0 1,16 * *'
+
+permissions:
+  contents: read
+
+concurrency:
+  group: >-
+    ${{ github.workflow }}-${{ github.ref_type }}-
+    ${{ github.event.pull_request.number || github.sha }}
+  cancel-in-progress: true
+
+jobs:
+  prepare:
+    runs-on: ubuntu-latest
+    outputs:
+      wheel-distribution: ${{ steps.wheel-distribution.outputs.path }}
+    steps:
+      - uses: actions/checkout@v3
+        with: {fetch-depth: 0}  # deep clone for setuptools-scm
+      - uses: actions/setup-python@v4
+        id: setup-python
+        with: {python-version: "3.11"}
+      - name: Run static analysis and format checkers
+        run: pipx run pre-commit run --all-files --show-diff-on-failure
+      - name: Build package distribution files
+        run: >-
+          pipx run --python '${{ steps.setup-python.outputs.python-path }}'
+          tox -e clean,build
+      - name: Record the path of wheel distribution
+        id: wheel-distribution
+        run: echo "path=$(ls dist/*.whl)" >> $GITHUB_OUTPUT
+      - name: Store the distribution files for use in other stages
+        # `tests` and `publish` will use the same pre-built distributions,
+        # so we make sure to release the exact same package that was tested
+        uses: actions/upload-artifact@v3
+        with:
+          name: python-distribution-files
+          path: dist/
+          retention-days: 1
+
+  test:
+    needs: prepare
+    strategy:
+      matrix:
+        python:
+        - "3.7"  # oldest Python supported by PSF
+        - "3.11"  # newest Python that is stable
+        platform:
+        - ubuntu-latest
+        - macos-latest
+        - windows-latest
+    runs-on: ${{ matrix.platform }}
+    steps:
+      - uses: actions/checkout@v3
+      - uses: actions/setup-python@v4
+        id: setup-python
+        with:
+          python-version: ${{ matrix.python }}
+      - name: Retrieve pre-built distribution files
+        uses: actions/download-artifact@v3
+        with: {name: python-distribution-files, path: dist/}
+      - name: Run tests
+        run: >-
+          pipx run --python '${{ steps.setup-python.outputs.python-path }}'
+          tox --installpkg '${{ needs.prepare.outputs.wheel-distribution }}'
+          -- -rFEx --durations 10 --color yes  # pytest args
+      - name: Generate coverage report
+        run: pipx run coverage lcov -o coverage.lcov

.gitignore

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+# Temporary and binary files
+*~
+*.py[cod]
+*.so
+*.cfg
+!.isort.cfg
+!setup.cfg
+*.orig
+*.log
+*.pot
+__pycache__/*
+.cache/*
+.*.swp
+*/.ipynb_checkpoints/*
+.DS_Store
+
+# Project files
+.ropeproject
+.project
+.pydevproject
+.settings
+.idea
+.vscode
+tags
+
+# Package files
+*.egg
+*.eggs/
+.installed.cfg
+*.egg-info
+
+# Unittest and coverage
+htmlcov/*
+.coverage
+.coverage.*
+.tox
+junit*.xml
+coverage.xml
+.pytest_cache/
+
+# Build and docs folder/files
+build/*
+dist/*
+sdist/*
+docs/api/*
+docs/_rst/*
+docs/_build/*
+cover/*
+MANIFEST
+
+# Per-project virtualenvs
+.venv*/
+.conda*/
+.python-version

.isort.cfg

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+[settings]
+profile = black
+known_first_party = matbexp

.pre-commit-config.yaml

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+exclude: '^docs/conf.py'
+
+repos:
+- repo: https://github.com/pre-commit/pre-commit-hooks
+  rev: v4.5.0
+  hooks:
+  - id: trailing-whitespace
+  - id: check-added-large-files
+  - id: check-ast
+  - id: check-json
+  - id: check-merge-conflict
+  - id: check-xml
+  - id: check-yaml
+  - id: debug-statements
+  - id: end-of-file-fixer
+  - id: requirements-txt-fixer
+  - id: mixed-line-ending
+    args: ['--fix=auto']  # replace 'auto' with 'lf' to enforce Linux/Mac line endings or 'crlf' for Windows
+
+## If you want to automatically "modernize" your Python code:
+# - repo: https://github.com/asottile/pyupgrade
+#   rev: v3.7.0
+#   hooks:
+#   - id: pyupgrade
+#     args: ['--py37-plus']
+
+## If you want to avoid flake8 errors due to unused vars or imports:
+# - repo: https://github.com/PyCQA/autoflake
+#   rev: v2.1.1
+#   hooks:
+#   - id: autoflake
+#     args: [
+#       --in-place,
+#       --remove-all-unused-imports,
+#       --remove-unused-variables,
+#     ]
+
+- repo: https://github.com/PyCQA/isort
+  rev: 5.13.2
+  hooks:
+  - id: isort
+
+- repo: https://github.com/psf/black
+  rev: 24.2.0
+  hooks:
+  - id: black
+    language_version: python3
+
+## If like to embrace black styles even in the docs:
+# - repo: https://github.com/asottile/blacken-docs
+#   rev: v1.13.0
+#   hooks:
+#   - id: blacken-docs
+#     additional_dependencies: [black]
+
+- repo: https://github.com/PyCQA/flake8
+  rev: 7.0.0
+  hooks:
+  - id: flake8
+  ## You can add flake8 plugins via `additional_dependencies`:
+  #  additional_dependencies: [flake8-bugbear]
+
+## Check for misspells in documentation files:
+# - repo: https://github.com/codespell-project/codespell
+#   rev: v2.2.5
+#   hooks:
+#   - id: codespell

.readthedocs.yml

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+# Read the Docs configuration file
+# See https://docs.readthedocs.io/en/stable/config-file/v2.html for details
+
+# Required
+version: 2
+
+# Build documentation in the docs/ directory with Sphinx
+sphinx:
+  configuration: docs/conf.py
+
+# Build documentation with MkDocs
+#mkdocs:
+#  configuration: mkdocs.yml
+
+# Optionally build your docs in additional formats such as PDF
+formats:
+  - pdf
+
+build:
+  os: ubuntu-22.04
+  tools:
+    python: "3.11"
+
+python:
+  install:
+    - requirements: docs/requirements.txt
+    - {path: ., method: pip}

AUTHORS.md

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+# Contributors
+
+* Danielle Benesch [[email protected]](mailto:[email protected])

CHANGELOG.md

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+# Changelog
+
+All notable changes to this project will be documented in this file.
+
+The format is based on [Keep a Changelog](https://keepachangelog.com/en/1.0.0/) and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0.html).
+
+## [Unreleased]
+
+### Added
+### Removed
+### Changed
+### Fixed
+
+## [0.1.0] - 2024-03-01
+
+### Added
+- Add initial version to GitHub

Makefile

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+clean: clean-build clean-pyc clean-test ## remove all build, docs, test, coverage and Python artifacts
+
+clean-build: ## remove build artifacts
+	@echo "> Clean Build Artifacts"
+	@rm -fr build/
+	@rm -fr dist/
+	@rm -fr .eggs/
+	@find . \( -path ./env -o -path ./venv -o -path ./.env -o -path ./.venv \) -prune -o -name '*.egg-info' -exec rm -fr {} +
+	@find . \( -path ./env -o -path ./venv -o -path ./.env -o -path ./.venv \) -prune -o -name '*.egg' -exec rm -f {} +
+
+clean-pyc: ## remove Python file artifacts
+	@echo "> Clean Python Artifacts"
+	@find . -name '*.pyc' -exec rm -f {} +
+	@find . -name '*.pyo' -exec rm -f {} +
+	@find . -name '*~' -exec rm -f {} +
+	@find . -name '__pycache__' -exec rm -fr {} +
+
+clean-test: ## remove test and coverage artifacts
+	@echo "> Clean Tests"
+	@rm -f .coverage
+	@rm -fr htmlcov/
+	@rm -fr .pytest_cache
+	@rm -fr .mypy_cache
+
+format: # Format code with black and isort
+	@echo ">> Formatting with black"
+	@black .
+	@echo ">> Formatting with isort"
+	@isort src
+	@isort tests
+
+lint: # Linting with flake8 and type checking with mypy
+	@echo ">> Linting with flake8"
+	@flake8 src
+	@flake8 tests
+	@echo ">> Type Checking with mypy"
+	@mypy --install-types --non-interactive --ignore-missing-imports --disallow-untyped-defs src
+	@mypy --install-types --non-interactive --ignore-missing-imports --disallow-untyped-defs tests
+
+notice:
+	@echo "> Fill NOTICE"
+	@pigar generate
+	@liccheck -s liccheck_strategy.ini
+	@pip-licenses --from=mixed > NOTICE
+
+security:
+	@echo "> Check Security"
+	@pip-audit -s osv --local --desc=on
+
+test: clean
+	@echo "> Pass Tests"
+	@pytest . --junitxml=build/reports/tests.xml --cov=src/matbexp --cov-report=term-missing --cov-report=xml:build/reports/coverage.xml --cov-report=html:build/reports/cov --cov-branch -rsx
+	@xdoctest matbexp