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Docker: Reduce number of pinned python packages (#5171)

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Ole Schütt 2026-05-12 11:44:33 +02:00 • committed by GitHub
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2 changed files with 6 additions and 72 deletions
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7
tools/docker/scripts/install_misc.sh
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@ -26,7 +26,12 @@ python3 -m venv /opt/venv
export PATH="/opt/venv/bin:$PATH"
# install python packages
pip3 install -r pao-ml-requirements.txt
pip3 install -r pao-ml-requirements.txt \
numpy==2.3.5 \
matplotlib==3.10.7 \
requests==2.33.0 \
types-requests==2.32.4.20250913 \
mypy==1.19.0
# download inputs for minimax_to_fortran_source.py
wget -q https://www.cp2k.org/static/downloads/1_xData.zip

71
tools/pao-ml/requirements.txt
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@ -1,77 +1,6 @@
aiohappyeyeballs==2.6.1
aiohttp==3.13.4
aiosignal==1.4.0
antlr4-python3-runtime==4.9.3
ase==3.27.0
attrs==25.4.0
certifi==2026.1.4
charset-normalizer==3.4.4
contourpy==1.3.3
cuda-bindings==12.9.4
cuda-pathfinder==1.3.4
cycler==0.12.1
e3nn==0.5.9
filelock==3.24.2
fonttools==4.61.1
frozenlist==1.8.0
fsspec==2026.2.0
hydra-core==1.3.2
idna==3.11
Jinja2==3.1.6
kiwisolver==1.4.9
librt==0.8.1
lightning==2.6.1
lightning-utilities==0.15.2
lmdb==1.7.5
MarkupSafe==3.0.3
matplotlib==3.10.7
matscipy==1.2.0
mpmath==1.3.0
multidict==6.7.1
mypy==1.19.0
mypy_extensions==1.1.0
nequip==0.16.1
networkx==3.6.1
numpy==2.3.5
nvidia-cublas-cu12==12.8.4.1
nvidia-cuda-cupti-cu12==12.8.90
nvidia-cuda-nvrtc-cu12==12.8.93
nvidia-cuda-runtime-cu12==12.8.90
nvidia-cudnn-cu12==9.10.2.21
nvidia-cufft-cu12==11.3.3.83
nvidia-cufile-cu12==1.13.1.3
nvidia-curand-cu12==10.3.9.90
nvidia-cusolver-cu12==11.7.3.90
nvidia-cusparse-cu12==12.5.8.93
nvidia-cusparselt-cu12==0.7.1
nvidia-nccl-cu12==2.27.5
nvidia-nvjitlink-cu12==12.8.93
nvidia-nvshmem-cu12==3.4.5
nvidia-nvtx-cu12==12.8.90
omegaconf==2.3.0
opt-einsum-fx==0.1.4
opt_einsum==3.4.0
packaging==26.0
pathspec==1.0.4
pillow==12.2.0
propcache==0.4.1
pyparsing==3.3.2
python-dateutil==2.9.0.post0
pytorch-lightning==2.6.1
PyYAML==6.0.3
requests==2.33.0
scipy==1.17.0
setuptools==82.0.0
six==1.17.0
sympy==1.14.0
torch==2.10.0
torchmetrics==1.8.2
tqdm==4.67.3
triton==3.6.0
types-requests==2.32.4.20250913
typing_extensions==4.15.0
urllib3==2.6.3
yarl==1.22.0
#EOF