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updated from python 3.9 to 3.10
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14 files changed

+137
-143
lines changed

.github/workflows/lint.yml

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@@ -7,7 +7,7 @@ jobs:
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runs-on: ubuntu-24.04
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strategy:
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matrix:
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python-version: ["3.9"]
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python-version: ["3.10"]
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steps:
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- name: Update apt cache
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- name: Install dependencies
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run: |
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python3.9 -m pip install --upgrade pip
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python3.10 -m pip install --upgrade pip
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if [ -f pip/cpu_requirements.txt ]; then pip install -r pip/cpu_requirements.txt; fi
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- name: Install ruff
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run: |
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python3.9 -m pip install ruff
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python3.10 -m pip install ruff
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- name: Lint with ruff
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run: |
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# Check all lint rules
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python3.9 -m ruff check atomsci/
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python3.10 -m ruff check atomsci/
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.github/workflows/pytest.yml

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name: tests
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on:
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push:
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on:
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push:
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branches: ["**"]
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pull_request:
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types:
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runs-on: ubuntu-24.04
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strategy:
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matrix:
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python-version: ["3.9"]
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python-version: ["3.10"]
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steps:
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- name: System Dependencies
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run: |
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- name: Install dependencies
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run: |
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python3.9 -m pip install --upgrade pip
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python3.10 -m pip install --upgrade pip
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pip install -e .
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if [ -f pip/cpu_requirements.txt ]; then pip install -r pip/cpu_requirements.txt; fi
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if [ -f pip/dev_requirements.txt ]; then pip install -r pip/dev_requirements.txt; fi
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- name: pytest
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run: |
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# python3.9 -m pytest --capture=sys --capture=fd --cov=atomsci/ -vv atomsci/ddm/test/unit
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cd atomsci/modac/test/unit && python3.9 -m pytest --capture=sys --capture=fd --cov=atomsci/ -vv
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cd ../../../../atomsci/ddm/test/unit && python3.9 -m pytest -m "not moe_required" -n 2 --capture=sys --capture=fd --cov=atomsci -vv
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# python3.10 -m pytest --capture=sys --capture=fd --cov=atomsci/ -vv atomsci/ddm/test/unit
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cd atomsci/modac/test/unit && python3.10 -m pytest --capture=sys --capture=fd --cov=atomsci/ -vv
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cd ../../../../atomsci/ddm/test/unit && python3.10 -m pytest -m "not moe_required" -n 2 --capture=sys --capture=fd --cov=atomsci -vv
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env:
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ENV: test
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runs-on: ubuntu-24.04
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strategy:
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matrix:
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python-version: ["3.9"]
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python-version: ["3.10"]
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steps:
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- name: System Dependencies
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run: |
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- name: Install dependencies
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run: |
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python3.9 -m pip install --upgrade pip
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python3.10 -m pip install --upgrade pip
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pip install -e .
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if [ -f pip/cpu_requirements.txt ]; then pip install -r pip/cpu_requirements.txt; fi
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if [ -f pip/dev_requirements.txt ]; then pip install -r pip/dev_requirements.txt; fi
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- name: pytest
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run: |
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# TODO: Run this test with pytest for paralell testing
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# python3.9 -m pytest -n 2 --capture=sys --capture=fd --cov=atomsci -vv atomsci/ddm/test/integrative
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# python3.10 -m pytest -n 2 --capture=sys --capture=fd --cov=atomsci -vv atomsci/ddm/test/integrative
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cd atomsci/ddm/test/integrative && ./integrative_batch_chunk_tests 0
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env:
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ENV: test
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runs-on: ubuntu-24.04
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strategy:
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matrix:
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python-version: ["3.9"]
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python-version: ["3.10"]
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steps:
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- name: System Dependencies
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run: |
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- name: Install dependencies
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run: |
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python3.9 -m pip install --upgrade pip
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python3.10 -m pip install --upgrade pip
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pip install -e .
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if [ -f pip/cpu_requirements.txt ]; then pip install -r pip/cpu_requirements.txt; fi
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if [ -f pip/dev_requirements.txt ]; then pip install -r pip/dev_requirements.txt; fi
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runs-on: ubuntu-24.04
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strategy:
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matrix:
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python-version: ["3.9"]
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python-version: ["3.10"]
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steps:
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- name: System Dependencies
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run: |
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- name: Install dependencies
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run: |
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python3.9 -m pip install --upgrade pip
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python3.10 -m pip install --upgrade pip
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pip install -e .
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if [ -f pip/cpu_requirements.txt ]; then pip install -r pip/cpu_requirements.txt; fi
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if [ -f pip/dev_requirements.txt ]; then pip install -r pip/dev_requirements.txt; fi
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- name: pytest
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run: |
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# TODO: Run this test with pytest for paralell testing
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# python3.9 -m pytest -n 2 --capture=sys --capture=fd --cov=atomsci -vv atomsci/ddm/test/integrative
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# python3.10 -m pytest -n 2 --capture=sys --capture=fd --cov=atomsci -vv atomsci/ddm/test/integrative
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cd atomsci/ddm/test/integrative && ./integrative_batch_chunk_tests 2
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ENV: test
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python-version: ["3.9"]
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python-version: ["3.10"]
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steps:
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- name: System Dependencies
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- name: Install dependencies
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python3.9 -m pip install --upgrade pip
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python3.10 -m pip install --upgrade pip
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pip install -e .
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if [ -f pip/cpu_requirements.txt ]; then pip install -r pip/cpu_requirements.txt; fi
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if [ -f pip/dev_requirements.txt ]; then pip install -r pip/dev_requirements.txt; fi
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- name: pytest
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# TODO: Run this test with pytest for paralell testing
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# python3.9 -m pytest -n 2 --capture=sys --capture=fd --cov=atomsci -vv atomsci/ddm/test/integrative
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# python3.10 -m pytest -n 2 --capture=sys --capture=fd --cov=atomsci -vv atomsci/ddm/test/integrative
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cd atomsci/ddm/test/integrative && ./integrative_batch_chunk_tests 3
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ENV: test
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- name: Set up Python
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uses: actions/setup-python@v4
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with:
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python-version: "3.9"
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python-version: "3.10"
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- name: Install coverage
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run: pip install coverage
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- name: Download all coverage artifacts
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uses: actions/download-artifact@v5
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with:
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path: coverage-reports
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- name: Merge coverage reports
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# List directory structure for debugging
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ls -la
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ls -la coverage-reports/ || echo "coverage-reports directory not found"
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# Find and combine all coverage files
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find coverage-reports -name ".coverage*" -type f
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# Combine all coverage files
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coverage combine $(find coverage-reports -name ".coverage*" -type f -print)
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# Generate XML report for codecov
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coverage xml
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- name: Upload merged coverage to Codecov
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uses: codecov/codecov-action@v4
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with:

Dockerfile.arm

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FROM python:3.9
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FROM python:3.10
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# Prevent interactive dialogs from halting the build
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ENV DEBIAN_FRONTEND=noninteractive
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RUN apt update -y && apt install -y \
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RUN apt-get update -y && apt-get install -y \
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build-essential \
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libcairo2-dev \
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libhdf5-dev \
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pkg-config \
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python3-dev \
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python3-openssl && \
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apt clean && \
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rm -rf /var/lib/apt/lists/*
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&& apt-get clean \
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&& rm -rf /var/lib/apt/lists/*
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COPY ./pip/mchip_requirements.txt ./pip/mchip_requirements.txt
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RUN pip install -U pip && \
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pip install --no-cache-dir \
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pip install -v --no-cache-dir \
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--trusted-host pypi.python.org \
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--trusted-host files.pythonhosted.org \
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--trusted-host pypi.org \
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COPY ./pip/mchip_dev_requirements.txt ./pip/mchip_dev_requirements.txt
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RUN pip install -U pip && \
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pip install --no-cache-dir \
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pip install -v --no-cache-dir \
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--trusted-host pypi.python.org \
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--trusted-host files.pythonhosted.org \
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--trusted-host pypi.org \
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RUN pip install -e .
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# Clean up
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RUN apt purge -y build-essential python3-dev && \
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apt autoremove -y && \
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RUN apt-get purge -y build-essential && \
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apt-get autoremove -y && \
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rm -rf /var/lib/apt/lists/*
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RUN rm -rf /root/.cache/pip

Dockerfile.cpu

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FROM python:3.9
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FROM python:3.10
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# Prevent interactive dialogs from halting the build
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ENV DEBIAN_FRONTEND=noninteractive
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RUN apt update -y && apt install -y \
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RUN apt-get update -y && apt-get install -y \
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build-essential \
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libcairo2-dev \
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libhdf5-dev \
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pkg-config \
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python3-dev \
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python3-openssl && \
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apt clean && \
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rm -rf /var/lib/apt/lists/*
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&& apt-get clean && \
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&& rm -rf /var/lib/apt/lists/*
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COPY ./pip/cpu_requirements.txt ./pip/cpu_requirements.txt
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RUN pip install -U pip && \
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pip install --no-cache-dir \
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pip install -v --no-cache-dir \
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--trusted-host pypi.python.org \
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--trusted-host files.pythonhosted.org \
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--trusted-host pypi.org \
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COPY ./pip/dev_requirements.txt ./pip/dev_requirements.txt
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RUN pip install -U pip && \
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pip install --no-cache-dir \
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pip install -v --no-cache-dir \
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--trusted-host pypi.python.org \
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--trusted-host files.pythonhosted.org \
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--trusted-host pypi.org \
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RUN pip install -e .
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# Clean up
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RUN apt purge -y build-essential python3-dev && \
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apt autoremove -y && \
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RUN apt-get purge -y build-essential && \
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apt-get autoremove -y && \
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rm -rf /var/lib/apt/lists/*
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RUN rm -rf /root/.cache/pip

Dockerfile.gpu

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FROM python:3.9
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FROM python:3.10
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# Prevent interactive dialogs from halting the build
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ENV DEBIAN_FRONTEND=noninteractive
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RUN apt update -y && apt install -y \
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RUN apt-get update -y && apt-get install -y \
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build-essential \
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libcairo2-dev \
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libhdf5-dev \
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pkg-config \
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python3-dev \
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python3-openssl && \
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apt clean && \
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rm -rf /var/lib/apt/lists/*
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&& apt-get clean \
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&& rm -rf /var/lib/apt/lists/*
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COPY ./pip/cuda_requirements.txt ./pip/cuda_requirements.txt
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RUN pip install -U pip && \
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pip install --no-cache-dir \
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pip install -v --no-cache-dir \
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--trusted-host pypi.python.org \
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--trusted-host files.pythonhosted.org \
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--trusted-host pypi.org \
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COPY ./pip/dev_requirements.txt ./pip/dev_requirements.txt
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RUN pip install -U pip && \
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pip install --no-cache-dir \
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pip install -v --no-cache-dir \
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--trusted-host pypi.python.org \
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--trusted-host files.pythonhosted.org \
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--trusted-host pypi.org \
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RUN apt purge -y build-essential python3-dev && \
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apt autoremove -y && \
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RUN apt-get purge -y build-essential && \
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apt-get autoremove -y && \
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rm -rf /var/lib/apt/lists/*
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RUN rm -rf /root/.cache/pip

Makefile

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pytest-unit:
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@echo "Running unit tests"
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docker run -v $(shell pwd)/$(WORK_DIR):/$(WORK_DIR) $(IMAGE_REPO):$(TAG) \
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/bin/bash -l -c "cd atomsci/ddm/test/unit && python3.9 -m pytest --capture=sys --capture=fd --cov=atomsci -vv"
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/bin/bash -l -c "cd atomsci/ddm/test/unit && python3.10 -m pytest --capture=sys --capture=fd --cov=atomsci -vv"
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# Run ruff linter
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ruff:
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@echo "Removing old environment"
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rm -rf $(VENV)/ || true
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@echo "Creating new venv"
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python3.9 -m venv $(VENV)/
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python3.10 -m venv $(VENV)/
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$(VENV)/bin/pip install -U pip
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@echo "Installing dependencies"
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@if [ "$(PLATFORM)" = "gpu" ]; then \

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