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fix(docker): combine pixi installs into single RUN to prevent disk-full #206

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Merged
marcuscollins merged 5 commits into from
Apr 9, 2026
Merged

fix(docker): combine pixi installs into single RUN to prevent disk-full #206

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ef8a4bd
fix(ci): switch buildx to docker driver to avoid disk-full during build
Abdelsalam-Abbas Apr 9, 2026
78e7e44
Move checkpoint COPY after pixi installs, add df -h debugging
Abdelsalam-Abbas Apr 9, 2026
9c856d9
Test: revert to checkpoints-before-pixi ordering with df -h debugging
Abdelsalam-Abbas Apr 9, 2026
a0ef63c
Test: single RUN for all pixi installs with checkpoints-first ordering
Abdelsalam-Abbas Apr 9, 2026
c907a49
fix(docker): combine pixi installs into single RUN to prevent disk-full
Abdelsalam-Abbas Apr 9, 2026
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11 changes: 7 additions & 4 deletions Dockerfile
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Original file line number Diff line number Diff line change
Expand Up @@ -113,10 +113,13 @@ COPY --from=diffuseproject/sampleworks-checkpoints:latest /checkpoints/ /checkpo
# ============================================================================
# Install all three environments: boltz, protenix, rf3
# ============================================================================
# Split into separate layers so changing one env doesn't invalidate the others
RUN pixi install -e boltz --frozen
RUN pixi install -e protenix --frozen
RUN pixi install -e rf3 --frozen
# IMPORTANT: Must be a single RUN — separate RUNs create overlay layers that
# duplicate shared conda packages (numpy, CUDA libs, etc.), using ~37 GB vs
# ~14 GB in a single layer. This difference causes disk-full failures on
# smaller CI runners (ubuntu-latest can be 72 GB or 145 GB).
RUN pixi install -e boltz --frozen && \
pixi install -e protenix --frozen && \
pixi install -e rf3 --frozen

# ============================================================================
# Pre-compile CUDA extensions to avoid JIT compilation at runtime
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