Template import

.bumpversion.cfg

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+[bumpversion]
+current_version = 0.0.1
+commit = True
+tag = True
+
+[bumpversion:file:setup.py]
+search = version="{current_version}"
+replace = version="{new_version}"
+
+[bumpversion:file (badge):README.rst]
+search = /v{current_version}.svg
+replace = /v{new_version}.svg
+
+[bumpversion:file (link):README.rst]
+search = /v{current_version}...main
+replace = /v{new_version}...main
+
+[bumpversion:file:docs/conf.py]
+search = version = release = "{current_version}"
+replace = version = release = "{new_version}"
+
+[bumpversion:file:src/extxyz_ase/__init__.py]
+search = __version__ = "{current_version}"
+replace = __version__ = "{new_version}"
+
+[bumpversion:file:.cookiecutterrc]
+search = version: {current_version}
+replace = version: {new_version}

.cookiecutterrc

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+# This file exists so you can easily regenerate your project.
+#
+# `cookiepatcher` is a convenient shim around `cookiecutter`
+# for regenerating projects (it will generate a .cookiecutterrc
+# automatically for any template). To use it:
+#
+#    pip install cookiepatcher
+#    cookiepatcher gh:ionelmc/cookiecutter-pylibrary extxyz-ase
+#
+# See:
+#    https://pypi.org/project/cookiepatcher
+#
+# Alternatively, you can run:
+#
+#    cookiecutter --overwrite-if-exists --config-file=extxyz-ase/.cookiecutterrc gh:ionelmc/cookiecutter-pylibrary
+
+default_context:
+    allow_tests_inside_package: "no"
+    c_extension_function: "longest"
+    c_extension_module: "_extxyz_ase"
+    c_extension_optional: "no"
+    c_extension_support: "no"
+    codacy: "no"
+    codacy_projectid: "[Get ID from https://app.codacy.com/gh/libAtoms/extxyz-ase/settings]"
+    codeclimate: "no"
+    codecov: "yes"
+    command_line_interface: "no"
+    command_line_interface_bin_name: "extxyz-ase"
+    coveralls: "no"
+    distribution_name: "extxyz-ase"
+    email: "[email protected]"
+    formatter_quote_style: "double"
+    full_name: "James Kermode"
+    github_actions: "yes"
+    github_actions_osx: "yes"
+    github_actions_windows: "yes"
+    license: "MIT license"
+    package_name: "extxyz_ase"
+    pre_commit: "yes"
+    project_name: "ExtXYZ ASE Plugin"
+    project_short_description: "Extended XYZ I/O Plugin for use with the Atomic Simulation Environment (ASE)"
+    pypi_badge: "yes"
+    pypi_disable_upload: "no"
+    release_date: "today"
+    repo_hosting: "github.com"
+    repo_hosting_domain: "github.com"
+    repo_main_branch: "main"
+    repo_name: "extxyz-ase"
+    repo_username: "libAtoms"
+    scrutinizer: "no"
+    setup_py_uses_setuptools_scm: "no"
+    sphinx_docs: "yes"
+    sphinx_docs_hosting: "https://libatoms.github.io/extxyz-ase"
+    sphinx_doctest: "no"
+    sphinx_theme: "sphinx-rtd-theme"
+    test_matrix_separate_coverage: "no"
+    version: "0.0.1"
+    version_manager: "bump2version"
+    website: "https://warwick.ac.uk/jrkermode"
+    year_from: "2023"
+    year_to: "2023"

.coveragerc

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+[paths]
+source =
+   src
+   */site-packages
+
+[run]
+branch = true
+source =
+    extxyz_ase
+    tests
+parallel = true
+
+[report]
+show_missing = true
+precision = 2
+omit = *migrations*

.editorconfig

@@ -0,0 +1,20 @@
+# see https://editorconfig.org/
+root = true
+
+[*]
+# Use Unix-style newlines for most files (except Windows files, see below).
+end_of_line = lf
+trim_trailing_whitespace = true
+indent_style = space
+insert_final_newline = true
+indent_size = 4
+charset = utf-8
+
+[*.{bat,cmd,ps1}]
+end_of_line = crlf
+
+[*.{yml,yaml}]
+indent_size = 2
+
+[*.tsv]
+indent_style = tab

.github/workflows/github-actions.yml

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+name: build
+on: [push, pull_request]
+jobs:
+  test:
+    name: ${{ matrix.name }}
+    runs-on: ${{ matrix.os }}
+    timeout-minutes: 30
+    strategy:
+      fail-fast: false
+      matrix:
+        include:
+          - name: 'check'
+            python: '3.11'
+            toxpython: 'python3.11'
+            tox_env: 'check'
+            os: 'ubuntu-latest'
+          - name: 'docs'
+            python: '3.11'
+            toxpython: 'python3.11'
+            tox_env: 'docs'
+            os: 'ubuntu-latest'
+          - name: 'py37 (ubuntu)'
+            python: '3.7'
+            toxpython: 'python3.7'
+            python_arch: 'x64'
+            tox_env: 'py37'
+            os: 'ubuntu-latest'
+          - name: 'py37 (windows)'
+            python: '3.7'
+            toxpython: 'python3.7'
+            python_arch: 'x64'
+            tox_env: 'py37'
+            os: 'windows-latest'
+          - name: 'py37 (macos)'
+            python: '3.7'
+            toxpython: 'python3.7'
+            python_arch: 'x64'
+            tox_env: 'py37'
+            os: 'macos-latest'
+          - name: 'py38 (ubuntu)'
+            python: '3.8'
+            toxpython: 'python3.8'
+            python_arch: 'x64'
+            tox_env: 'py38'
+            os: 'ubuntu-latest'
+          - name: 'py38 (windows)'
+            python: '3.8'
+            toxpython: 'python3.8'
+            python_arch: 'x64'
+            tox_env: 'py38'
+            os: 'windows-latest'
+          - name: 'py38 (macos)'
+            python: '3.8'
+            toxpython: 'python3.8'
+            python_arch: 'x64'
+            tox_env: 'py38'
+            os: 'macos-latest'
+          - name: 'py39 (ubuntu)'
+            python: '3.9'
+            toxpython: 'python3.9'
+            python_arch: 'x64'
+            tox_env: 'py39'
+            os: 'ubuntu-latest'
+          - name: 'py39 (windows)'
+            python: '3.9'
+            toxpython: 'python3.9'
+            python_arch: 'x64'
+            tox_env: 'py39'
+            os: 'windows-latest'
+          - name: 'py39 (macos)'
+            python: '3.9'
+            toxpython: 'python3.9'
+            python_arch: 'x64'
+            tox_env: 'py39'
+            os: 'macos-latest'
+          - name: 'py310 (ubuntu)'
+            python: '3.10'
+            toxpython: 'python3.10'
+            python_arch: 'x64'
+            tox_env: 'py310'
+            os: 'ubuntu-latest'
+          - name: 'py310 (windows)'
+            python: '3.10'
+            toxpython: 'python3.10'
+            python_arch: 'x64'
+            tox_env: 'py310'
+            os: 'windows-latest'
+          - name: 'py310 (macos)'
+            python: '3.10'
+            toxpython: 'python3.10'
+            python_arch: 'x64'
+            tox_env: 'py310'
+            os: 'macos-latest'
+          - name: 'py311 (ubuntu)'
+            python: '3.11'
+            toxpython: 'python3.11'
+            python_arch: 'x64'
+            tox_env: 'py311'
+            os: 'ubuntu-latest'
+          - name: 'py311 (windows)'
+            python: '3.11'
+            toxpython: 'python3.11'
+            python_arch: 'x64'
+            tox_env: 'py311'
+            os: 'windows-latest'
+          - name: 'py311 (macos)'
+            python: '3.11'
+            toxpython: 'python3.11'
+            python_arch: 'x64'
+            tox_env: 'py311'
+            os: 'macos-latest'
+          - name: 'pypy37 (ubuntu)'
+            python: 'pypy-3.7'
+            toxpython: 'pypy3.7'
+            python_arch: 'x64'
+            tox_env: 'pypy37'
+            os: 'ubuntu-latest'
+          - name: 'pypy37 (windows)'
+            python: 'pypy-3.7'
+            toxpython: 'pypy3.7'
+            python_arch: 'x64'
+            tox_env: 'pypy37'
+            os: 'windows-latest'
+          - name: 'pypy37 (macos)'
+            python: 'pypy-3.7'
+            toxpython: 'pypy3.7'
+            python_arch: 'x64'
+            tox_env: 'pypy37'
+            os: 'macos-latest'
+          - name: 'pypy38 (ubuntu)'
+            python: 'pypy-3.8'
+            toxpython: 'pypy3.8'
+            python_arch: 'x64'
+            tox_env: 'pypy38'
+            os: 'ubuntu-latest'
+          - name: 'pypy38 (windows)'
+            python: 'pypy-3.8'
+            toxpython: 'pypy3.8'
+            python_arch: 'x64'
+            tox_env: 'pypy38'
+            os: 'windows-latest'
+          - name: 'pypy38 (macos)'
+            python: 'pypy-3.8'
+            toxpython: 'pypy3.8'
+            python_arch: 'x64'
+            tox_env: 'pypy38'
+            os: 'macos-latest'
+          - name: 'pypy39 (ubuntu)'
+            python: 'pypy-3.9'
+            toxpython: 'pypy3.9'
+            python_arch: 'x64'
+            tox_env: 'pypy39'
+            os: 'ubuntu-latest'
+          - name: 'pypy39 (windows)'
+            python: 'pypy-3.9'
+            toxpython: 'pypy3.9'
+            python_arch: 'x64'
+            tox_env: 'pypy39'
+            os: 'windows-latest'
+          - name: 'pypy39 (macos)'
+            python: 'pypy-3.9'
+            toxpython: 'pypy3.9'
+            python_arch: 'x64'
+            tox_env: 'pypy39'
+            os: 'macos-latest'
+    steps:
+    - uses: actions/checkout@v3
+      with:
+        fetch-depth: 0
+    - uses: actions/setup-python@v4
+      with:
+        python-version: ${{ matrix.python }}
+        architecture: ${{ matrix.python_arch }}
+    - name: install dependencies
+      run: |
+        python -mpip install --progress-bar=off -r ci/requirements.txt
+        virtualenv --version
+        pip --version
+        tox --version
+        pip list --format=freeze
+    - name: test
+      env:
+        TOXPYTHON: '${{ matrix.toxpython }}'
+      run: >
+        tox -e ${{ matrix.tox_env }} -v

.gitignore

@@ -0,0 +1,74 @@
+*.py[cod]
+__pycache__
+
+# Temp files
+.*.sw[po]
+*~
+*.bak
+.DS_Store
+
+# C extensions
+*.so
+
+# Build and package files
+*.egg
+*.egg-info
+.bootstrap
+.build
+.cache
+.eggs
+.env
+.installed.cfg
+.ve
+bin
+build
+develop-eggs
+dist
+eggs
+lib
+lib64
+parts
+pip-wheel-metadata/
+pyvenv*/
+sdist
+var
+venv*/
+wheelhouse
+
+# Installer logs
+pip-log.txt
+
+# Unit test / coverage reports
+.benchmarks
+.coverage
+.coverage.*
+.pytest
+.pytest_cache/
+.tox
+coverage.xml
+htmlcov
+nosetests.xml
+
+# Translations
+*.mo
+
+# Buildout
+.mr.developer.cfg
+
+# IDE project files
+*.iml
+*.komodoproject
+.idea
+.project
+.pydevproject
+.vscode
+
+# Complexity
+output/*.html
+output/*/index.html
+
+# Sphinx
+docs/_build
+
+# Mypy Cache
+.mypy_cache/