diff --git a/tools/docker/scripts/install_misc.sh b/tools/docker/scripts/install_misc.sh index 07a6a9b027..c19235c066 100755 --- a/tools/docker/scripts/install_misc.sh +++ b/tools/docker/scripts/install_misc.sh @@ -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 diff --git a/tools/pao-ml/requirements.txt b/tools/pao-ml/requirements.txt index 11e9768ab6..52b5bfda34 100644 --- a/tools/pao-ml/requirements.txt +++ b/tools/pao-ml/requirements.txt @@ -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