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17 changes: 7 additions & 10 deletions Dockerfile.cuda
Original file line number Diff line number Diff line change
Expand Up @@ -33,13 +33,10 @@ RUN cd /tmp && \
cmake --build build --target install && \
cd /tmp && rm -rf rapidjson-24b5e7a rapidjson-24b5e7a.tar.gz

ADD https://api.github.com/repos/deepmodeling/abacus-develop/git/refs/heads/develop /dev/null

RUN git clone https://github.com/deepmodeling/abacus-develop.git --depth 1 && \
cd abacus-develop && \
cmake -B build -DUSE_CUDA=ON -DENABLE_RAPIDJSON=ON && \
cmake --build build -j $(nproc) && \
cmake --install build && \
rm -rf build && \
cd ..
#&& rm -rf abacus-develop
# NOTE: This image intentionally does NOT build ABACUS itself. The CI
# workflows always check out the PR code and rebuild from source, so baking
# a binary into the image was pure churn: the cache-busting ADD below plus an
# in-image build made the published image change after EVERY merge to
# develop, forcing every self-hosted runner to re-download gigabytes of
# layers ("Initialize containers" took 8-78 min in CI). Keep this image
# dependency-only so runners can cache it for weeks.
22 changes: 8 additions & 14 deletions Dockerfile.gnu
Original file line number Diff line number Diff line change
Expand Up @@ -4,8 +4,14 @@
# Also available at `docker pull registry.dp.tech/deepmodeling/abacus-intel:latest`.
# Available image names: abacus-gnu, abacus-intel, abacus-cuda

# Docker images are aimed for evaluating ABACUS.
# For production use, please compile ABACUS from source code and run in bare-metal for a better performace.
# Docker images provide the build/runtime dependencies of ABACUS (used by CI
# and for compiling ABACUS from source). They intentionally do NOT contain a
# built ABACUS binary: the CI always checks out the PR code and rebuilds, and
# baking a build into the image (plus a cache-busting ADD of the develop ref)
# made the image change after EVERY merge, forcing every self-hosted runner
# to re-download gigabytes of layers ("Initialize containers" took 8-78 min).
# For production use, compile ABACUS from source code and run in bare-metal
# for a better performace.

FROM ubuntu:22.04
RUN apt update && apt install -y --no-install-recommends \
Expand Down Expand Up @@ -36,15 +42,3 @@ RUN cd /tmp && \
cd /tmp && rm -r rapidjson-24b5e7a rapidjson-24b5e7a.tar.gz

ENV CMAKE_PREFIX_PATH=/opt/libtorch/share/cmake

ADD https://api.github.com/repos/deepmodeling/abacus-develop/git/refs/heads/develop /dev/null
# This will fetch the latest commit info, and store in docker building cache.
# If there are newer commits, docker build will ignore the cache and build latest codes.

RUN git clone https://github.com/deepmodeling/abacus-develop.git --depth 1 && \
cd abacus-develop && \
cmake -B build -DENABLE_MLALGO=ON -DENABLE_LIBXC=ON -DENABLE_LIBRI=ON -DENABLE_RAPIDJSON=ON && \
cmake --build build -j $(nproc) && \
cmake --install build && \
rm -rf build
#&& rm -rf abacus-develop
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