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‎.github/ISSUE_TEMPLATE/bug_report.md

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---
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name: 버그 수정
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about: Create a report to help us improve
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title: ''
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labels: bug
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assignees: ''
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---
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**버그에 대해 설명해 주세요 :)**
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[..] 할 때 [..] 에러가 나며 트레이닝이 멈춥니다.
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(GIF, 동영상 등 드래그해서 첨부할 수도 있습니다.)
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**To Reproduce**
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버그 만드는 법:
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1. Go to '...'
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2. Click on '....'
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3. Scroll down to '....'
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4. See error
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**Expected behavior**
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원래대로라면 [...] 해야 합니다.
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**로그 파일을 붙여넣어 주세요 :)**
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<details>
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<code>
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여기에 붙여넣어 주세요
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</code>
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</details>
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**사용하고 계시는 프로그램의 버전을 입력해 주세요 :)**
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```
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여기에 적어주세요
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```
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**기타 내용을 적어주세요 :)**

‎.github/ISSUE_TEMPLATE/feature_request.md

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---
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name: 기능 추가 요청
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about: Suggest an idea for this project
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title: ''
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labels: enhancement
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assignees: ''
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---
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**겪고 계신 문제를 설명해 주세요 :)**
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[...] 할때 항상 [...] 문제가 있습니다.
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**원하시는 솔루션을 설명해 주세요 :)**
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**다른 대안을 고려해 보셨다면 설명해 주세요 :)**
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**사용하고 계시는 프로그램의 버전을 적어주세요 :)**
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**기타 내용을 적어주세요 :)**

‎.github/workflows/build_and_release.yml

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name: Build and release to PyPI
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on:
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workflow_dispatch:
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inputs:
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apbs-release-tag:
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description: APBS version to build
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required: true
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default: 3.4.1
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version-tag:
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description: Python package version to release to PyPI (without 'v')
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required: true
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default: 3.4.1.post1
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dry-run:
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description: Dry run
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type: boolean
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default: false
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exclude-types:
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description: Commit types to exclude from the changelog
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required: false
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default: build,docs,style,other
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jobs:
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build-all-platforms:
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runs-on: ubuntu-24.04
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steps:
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- uses: actions/checkout@v4
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- name: Install dependencies
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run: |
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pip install uv --break-system-packages
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uv tool install build
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uv tool install wheel
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uv tool install huggingface_hub
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huggingface-cli download --repo-type dataset --local-dir data Deargen/py-apbs-binary
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- name: Build python wheels
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run: |
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bash build_python.sh ${{ inputs.apbs-release-tag }} ${{ inputs.version-tag }}
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- name: Upload wheels
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uses: actions/upload-artifact@v4
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with:
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name: wheels
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path: dist/*.whl
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test-ubuntu:
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runs-on: ${{ matrix.os }}
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strategy:
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matrix:
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python-version: ['3.8', '3.9', '3.10', '3.11', '3.12', '3.13']
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os: [ubuntu-20.04, ubuntu-22.04, ubuntu-24.04]
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# python-version: ['3.8']
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# os: [ubuntu-20.04]
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needs: [build-all-platforms]
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steps:
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- uses: actions/checkout@v4
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- uses: actions/download-artifact@v4
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with:
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path: dist
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name: wheels
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- uses: actions/setup-python@v5
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with:
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python-version: ${{ matrix.python-version }}
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- name: Test wheel
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run: |
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pip install uv --break-system-packages
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uv venv
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source .venv/bin/activate
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uv pip install -r requirements_test.txt
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uv pip install dist/*-manylinux*_x86_64.whl
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pytest
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test-macos:
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runs-on: ${{ matrix.os }}
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strategy:
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matrix:
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python-version: ['3.8', '3.9', '3.10', '3.11', '3.12', '3.13']
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os: [macos-12, macos-13, macos-14, macos-15]
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# os: [macos-14, macos-15]
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needs: [build-all-platforms]
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steps:
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- uses: actions/checkout@v4
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- uses: actions/download-artifact@v4
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with:
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path: dist
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name: wheels
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- uses: actions/setup-python@v5
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with:
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python-version: ${{ matrix.python-version }}
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- name: Test wheel
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run: |
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pip install uv --break-system-packages
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uv venv --python python3
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source .venv/bin/activate
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uv pip install -r requirements_test.txt
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if [[ ${{ matrix.os }} == 'macos-12' ]] || [[ ${{ matrix.os }} == 'macos-13' ]]; then
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uv pip install dist/*-macosx_*_x86_64.whl
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else
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uv pip install dist/*-macosx_*_arm64.whl
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fi
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pytest
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# test-windows:
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# runs-on: ${{ matrix.os }}
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# strategy:
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# matrix:
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# python-version: ['3.8', '3.9', '3.10', '3.11', '3.12', '3.13']
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# os: [windows-2019, windows-2022]
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# needs: [build-all-platforms]
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# steps:
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# - uses: actions/checkout@v4
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# - uses: actions/download-artifact@v4
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# with:
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# path: dist
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# name: wheels
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# - uses: actions/setup-python@v5
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# with:
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# python-version: ${{ matrix.python-version }}
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# - name: Test wheel
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# shell: pwsh
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# run: |
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# pip install uv --break-system-packages
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# uv venv
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# .venv\Scripts\activate
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# uv pip install -r requirements_test.txt
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# uv pip install (get-item dist/*-win_amd64.whl)
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# pytest
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commit-changelog-and-release-github:
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needs: [test-ubuntu, test-macos]
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uses: deargen/workflows/.github/workflows/commit-changelog-and-release.yml@master
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with:
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version-tag: ${{ github.event.inputs.version-tag }}
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dry-run: ${{ github.event.inputs.dry-run == 'true' }}
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changelog-path: docs/CHANGELOG.md
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exclude-types: ${{ github.event.inputs.exclude-types }}
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release:
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name: Release
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if: ${{ github.event.inputs.dry-run == 'false' }}
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runs-on: ubuntu-24.04
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needs: [commit-changelog-and-release-github]
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steps:
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- uses: actions/download-artifact@v4
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with:
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path: dist
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name: wheels
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- name: Build and upload to PyPI
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run: |
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pip install uv --break-system-packages
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uv tool install twine
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twine upload dist/* -u __token__ -p ${{ secrets.PYPI_API_TOKEN }} --non-interactive

‎.gitignore

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/data/
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# some files created when calling apbs?
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io.mc
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.DS_Store
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# Created by https://www.toptal.com/developers/gitignore/api/python
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# Edit at https://www.toptal.com/developers/gitignore?templates=python
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### Python ###
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# Byte-compiled / optimized / DLL files
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__pycache__/
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*.py[cod]
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*$py.class
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# C extensions
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*.so
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# Distribution / packaging
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.Python
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build/
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develop-eggs/
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dist/
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downloads/
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eggs/
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.eggs/
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lib/
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lib64/
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parts/
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sdist/
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var/
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wheels/
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share/python-wheels/
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*.egg-info/
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.installed.cfg
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*.egg
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MANIFEST
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# PyInstaller
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# Usually these files are written by a python script from a template
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# before PyInstaller builds the exe, so as to inject date/other infos into it.
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*.manifest
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*.spec
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# Installer logs
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pip-log.txt
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pip-delete-this-directory.txt
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# Unit test / coverage reports
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htmlcov/
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.tox/
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.nox/
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.coverage
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.coverage.*
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.cache
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nosetests.xml
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coverage.xml
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*.cover
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*.py,cover
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.hypothesis/
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.pytest_cache/
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cover/
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# Translations
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*.mo
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*.pot
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# Django stuff:
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*.log
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local_settings.py
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db.sqlite3
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db.sqlite3-journal
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# Flask stuff:
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instance/
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.webassets-cache
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# Scrapy stuff:
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.scrapy
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# Sphinx documentation
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docs/_build/
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# PyBuilder
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.pybuilder/
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target/
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# Jupyter Notebook
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.ipynb_checkpoints
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# IPython
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profile_default/
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ipython_config.py
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# pyenv
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# For a library or package, you might want to ignore these files since the code is
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# intended to run in multiple environments; otherwise, check them in:
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# .python-version
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# pipenv
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# According to pypa/pipenv#598, it is recommended to include Pipfile.lock in version control.
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# However, in case of collaboration, if having platform-specific dependencies or dependencies
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# having no cross-platform support, pipenv may install dependencies that don't work, or not
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# install all needed dependencies.
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#Pipfile.lock
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# poetry
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# Similar to Pipfile.lock, it is generally recommended to include poetry.lock in version control.
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# This is especially recommended for binary packages to ensure reproducibility, and is more
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# commonly ignored for libraries.
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# https://python-poetry.org/docs/basic-usage/#commit-your-poetrylock-file-to-version-control
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#poetry.lock
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# pdm
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# Similar to Pipfile.lock, it is generally recommended to include pdm.lock in version control.
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#pdm.lock
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# pdm stores project-wide configurations in .pdm.toml, but it is recommended to not include it
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# in version control.
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# https://pdm.fming.dev/#use-with-ide
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.pdm.toml
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# PEP 582; used by e.g. github.com/David-OConnor/pyflow and github.com/pdm-project/pdm
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__pypackages__/
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# Celery stuff
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celerybeat-schedule
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celerybeat.pid
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# SageMath parsed files
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*.sage.py
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# Environments
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.env
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.venv
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env/
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venv/
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ENV/
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env.bak/
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venv.bak/
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# Spyder project settings
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.spyderproject
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.spyproject
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# Rope project settings
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.ropeproject
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# mkdocs documentation
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/site
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# mypy
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.mypy_cache/
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.dmypy.json
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dmypy.json
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# Pyre type checker
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.pyre/
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# pytype static type analyzer
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.pytype/
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# Cython debug symbols
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cython_debug/
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# PyCharm
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# JetBrains specific template is maintained in a separate JetBrains.gitignore that can
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# be found at https://github.com/github/gitignore/blob/main/Global/JetBrains.gitignore
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# and can be added to the global gitignore or merged into this file. For a more nuclear
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# option (not recommended) you can uncomment the following to ignore the entire idea folder.
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#.idea/
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### Python Patch ###
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# Poetry local configuration file - https://python-poetry.org/docs/configuration/#local-configuration
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poetry.toml
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# ruff
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.ruff_cache/
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# LSP config files
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pyrightconfig.json
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# End of https://www.toptal.com/developers/gitignore/api/python
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