Step 1/3 : FROM registry.codeocean.com/codeocean/pytorch:2.1.0-cuda11.8.0-mambaforge23.1.0-4-python3.10.12-ubuntu22.04
 ---> def31ad33a0e
Step 2/3 : ARG DEBIAN_FRONTEND=noninteractive
 ---> Using cache
 ---> dc8673a65441
Step 3/3 : RUN pip3 install -U --no-cache-dir     matplotlib==3.9.1     networkx==3.2.1     numpy==1.26.4     openpyxl==3.1.5     optuna==3.6.1     pandas==2.2.2     psutil==6.0.0     pymatgen==2024.7.18     rdkit==2024.3.3     rdkit-pypi==2022.9.5     scipy==1.13.1     sklearn==0.0     torch==2.4.0     torch-geometric==2.5.3     tqdm==4.66.4
 ---> Running in ab06237ba831
Collecting matplotlib==3.9.1
  Downloading matplotlib-3.9.1-cp310-cp310-manylinux_2_17_x86_64.manylinux2014_x86_64.whl (8.3 MB)
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Requirement already satisfied: networkx==3.2.1 in /opt/conda/lib/python3.10/site-packages (3.2.1)
Collecting numpy==1.26.4
  Downloading numpy-1.26.4-cp310-cp310-manylinux_2_17_x86_64.manylinux2014_x86_64.whl (18.2 MB)
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Collecting openpyxl==3.1.5
  Downloading openpyxl-3.1.5-py2.py3-none-any.whl (250 kB)
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Collecting optuna==3.6.1
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Collecting pandas==2.2.2
  Downloading pandas-2.2.2-cp310-cp310-manylinux_2_17_x86_64.manylinux2014_x86_64.whl (13.0 MB)
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Collecting psutil==6.0.0
  Downloading psutil-6.0.0-cp36-abi3-manylinux_2_12_x86_64.manylinux2010_x86_64.manylinux_2_17_x86_64.manylinux2014_x86_64.whl (290 kB)
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Collecting pymatgen==2024.7.18
  Downloading pymatgen-2024.7.18-cp310-cp310-manylinux_2_17_x86_64.manylinux2014_x86_64.whl (4.9 MB)
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Collecting rdkit==2024.3.3
  Downloading rdkit-2024.3.3-cp310-cp310-manylinux_2_28_x86_64.whl (33.1 MB)
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Collecting rdkit-pypi==2022.9.5
  Downloading rdkit_pypi-2022.9.5-cp310-cp310-manylinux_2_17_x86_64.manylinux2014_x86_64.whl (29.4 MB)
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Collecting scipy==1.13.1
  Downloading scipy-1.13.1-cp310-cp310-manylinux_2_17_x86_64.manylinux2014_x86_64.whl (38.6 MB)
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Collecting sklearn==0.0
  Downloading sklearn-0.0.tar.gz (1.1 kB)
  Preparing metadata (setup.py): started
  Preparing metadata (setup.py): finished with status 'done'
Collecting torch==2.4.0
  Downloading torch-2.4.0-cp310-cp310-manylinux1_x86_64.whl (797.2 MB)
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Collecting torch-geometric==2.5.3
  Downloading torch_geometric-2.5.3-py3-none-any.whl (1.1 MB)
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Collecting tqdm==4.66.4
  Downloading tqdm-4.66.4-py3-none-any.whl (78 kB)
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Collecting contourpy>=1.0.1 (from matplotlib==3.9.1)
  Downloading contourpy-1.2.1-cp310-cp310-manylinux_2_17_x86_64.manylinux2014_x86_64.whl (305 kB)
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Collecting cycler>=0.10 (from matplotlib==3.9.1)
  Downloading cycler-0.12.1-py3-none-any.whl (8.3 kB)
Collecting fonttools>=4.22.0 (from matplotlib==3.9.1)
  Downloading fonttools-4.53.1-cp310-cp310-manylinux_2_17_x86_64.manylinux2014_x86_64.whl (4.6 MB)
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Collecting kiwisolver>=1.3.1 (from matplotlib==3.9.1)
  Downloading kiwisolver-1.4.5-cp310-cp310-manylinux_2_12_x86_64.manylinux2010_x86_64.whl (1.6 MB)
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Requirement already satisfied: packaging>=20.0 in /opt/conda/lib/python3.10/site-packages (from matplotlib==3.9.1) (23.1)
Requirement already satisfied: pillow>=8 in /opt/conda/lib/python3.10/site-packages (from matplotlib==3.9.1) (10.0.0)
Collecting pyparsing>=2.3.1 (from matplotlib==3.9.1)
  Downloading pyparsing-3.1.2-py3-none-any.whl (103 kB)
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Requirement already satisfied: python-dateutil>=2.7 in /opt/conda/lib/python3.10/site-packages (from matplotlib==3.9.1) (2.8.2)
Collecting et-xmlfile (from openpyxl==3.1.5)
  Downloading et_xmlfile-1.1.0-py3-none-any.whl (4.7 kB)
Collecting alembic>=1.5.0 (from optuna==3.6.1)
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Collecting colorlog (from optuna==3.6.1)
  Downloading colorlog-6.8.2-py3-none-any.whl (11 kB)
Collecting sqlalchemy>=1.3.0 (from optuna==3.6.1)
  Downloading SQLAlchemy-2.0.31-cp310-cp310-manylinux_2_17_x86_64.manylinux2014_x86_64.whl (3.1 MB)
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Requirement already satisfied: PyYAML in /opt/conda/lib/python3.10/site-packages (from optuna==3.6.1) (6.0)
Requirement already satisfied: pytz>=2020.1 in /opt/conda/lib/python3.10/site-packages (from pandas==2.2.2) (2023.3)
Collecting tzdata>=2022.7 (from pandas==2.2.2)
  Downloading tzdata-2024.1-py2.py3-none-any.whl (345 kB)
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Collecting monty>=2024.5.24 (from pymatgen==2024.7.18)
  Downloading monty-2024.7.30-py3-none-any.whl (48 kB)
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Collecting palettable>=3.1.1 (from pymatgen==2024.7.18)
  Downloading palettable-3.3.3-py2.py3-none-any.whl (332 kB)
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Collecting plotly>=4.5.0 (from pymatgen==2024.7.18)
  Downloading plotly-5.23.0-py3-none-any.whl (17.3 MB)
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Collecting pybtex>=0.24.0 (from pymatgen==2024.7.18)
  Downloading pybtex-0.24.0-py2.py3-none-any.whl (561 kB)
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Collecting requests>=2.32 (from pymatgen==2024.7.18)
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Requirement already satisfied: ruamel.yaml>=0.17.0 in /opt/conda/lib/python3.10/site-packages (from pymatgen==2024.7.18) (0.17.32)
Collecting spglib>=2.5.0 (from pymatgen==2024.7.18)
  Downloading spglib-2.5.0-cp310-cp310-manylinux_2_17_x86_64.manylinux2014_x86_64.whl (1.1 MB)
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Requirement already satisfied: sympy>=1.2 in /opt/conda/lib/python3.10/site-packages (from pymatgen==2024.7.18) (1.12)
Collecting tabulate>=0.9 (from pymatgen==2024.7.18)
  Downloading tabulate-0.9.0-py3-none-any.whl (35 kB)
Collecting uncertainties>=3.1.4 (from pymatgen==2024.7.18)
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Collecting joblib>=1 (from pymatgen==2024.7.18)
  Downloading joblib-1.4.2-py3-none-any.whl (301 kB)
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Collecting scikit-learn (from sklearn==0.0)
  Downloading scikit_learn-1.5.1-cp310-cp310-manylinux_2_17_x86_64.manylinux2014_x86_64.whl (13.4 MB)
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Requirement already satisfied: filelock in /opt/conda/lib/python3.10/site-packages (from torch==2.4.0) (3.13.1)
Collecting typing-extensions>=4.8.0 (from torch==2.4.0)
  Downloading typing_extensions-4.12.2-py3-none-any.whl (37 kB)
Requirement already satisfied: jinja2 in /opt/conda/lib/python3.10/site-packages (from torch==2.4.0) (3.1.2)
Collecting fsspec (from torch==2.4.0)
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Collecting nvidia-cuda-nvrtc-cu12==12.1.105 (from torch==2.4.0)
  Downloading nvidia_cuda_nvrtc_cu12-12.1.105-py3-none-manylinux1_x86_64.whl (23.7 MB)
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Collecting nvidia-cuda-runtime-cu12==12.1.105 (from torch==2.4.0)
  Downloading nvidia_cuda_runtime_cu12-12.1.105-py3-none-manylinux1_x86_64.whl (823 kB)
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Collecting nvidia-cuda-cupti-cu12==12.1.105 (from torch==2.4.0)
  Downloading nvidia_cuda_cupti_cu12-12.1.105-py3-none-manylinux1_x86_64.whl (14.1 MB)
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Collecting nvidia-cudnn-cu12==9.1.0.70 (from torch==2.4.0)
  Downloading nvidia_cudnn_cu12-9.1.0.70-py3-none-manylinux2014_x86_64.whl (664.8 MB)
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Collecting nvidia-cublas-cu12==12.1.3.1 (from torch==2.4.0)
  Downloading nvidia_cublas_cu12-12.1.3.1-py3-none-manylinux1_x86_64.whl (410.6 MB)
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Collecting nvidia-cufft-cu12==11.0.2.54 (from torch==2.4.0)
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Collecting nvidia-curand-cu12==10.3.2.106 (from torch==2.4.0)
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Collecting nvidia-cusolver-cu12==11.4.5.107 (from torch==2.4.0)
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Collecting nvidia-cusparse-cu12==12.1.0.106 (from torch==2.4.0)
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Collecting nvidia-nccl-cu12==2.20.5 (from torch==2.4.0)
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Collecting nvidia-nvtx-cu12==12.1.105 (from torch==2.4.0)
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Collecting triton==3.0.0 (from torch==2.4.0)
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Collecting aiohttp (from torch-geometric==2.5.3)
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Collecting tenacity>=6.2.0 (from plotly>=4.5.0->pymatgen==2024.7.18)
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Collecting latexcodec>=1.0.4 (from pybtex>=0.24.0->pymatgen==2024.7.18)
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Collecting multidict<7.0,>=4.5 (from aiohttp->torch-geometric==2.5.3)
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Collecting yarl<2.0,>=1.0 (from aiohttp->torch-geometric==2.5.3)
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Collecting async-timeout<5.0,>=4.0 (from aiohttp->torch-geometric==2.5.3)
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Collecting threadpoolctl>=3.1.0 (from scikit-learn->sklearn==0.0)
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Building wheels for collected packages: sklearn
  Building wheel for sklearn (setup.py): started
  Building wheel for sklearn (setup.py): finished with status 'done'
  Created wheel for sklearn: filename=sklearn-0.0-py2.py3-none-any.whl size=1302 sha256=11ce35396718db14a99c56ad5c7aefb7ab44365dd3da1a3ed4d8febbb7aed63f
  Stored in directory: /tmp/pip-ephem-wheel-cache-cu7wrq9e/wheels/9b/13/01/6f3a7fd641f90e1f6c8c7cded057f3394f451f340371c68f3d
Successfully built sklearn
Installing collected packages: uncertainties, tzdata, typing-extensions, triton, tqdm, threadpoolctl, tenacity, tabulate, requests, pyparsing, psutil, palettable, nvidia-nvtx-cu12, nvidia-nvjitlink-cu12, nvidia-nccl-cu12, nvidia-curand-cu12, nvidia-cufft-cu12, nvidia-cuda-runtime-cu12, nvidia-cuda-nvrtc-cu12, nvidia-cuda-cupti-cu12, nvidia-cublas-cu12, numpy, multidict, monty, Mako, latexcodec, kiwisolver, joblib, greenlet, fsspec, frozenlist, fonttools, et-xmlfile, cycler, colorlog, async-timeout, aiohappyeyeballs, yarl, sqlalchemy, spglib, scipy, rdkit-pypi, rdkit, pybtex, plotly, pandas, openpyxl, nvidia-cusparse-cu12, nvidia-cudnn-cu12, contourpy, aiosignal, scikit-learn, nvidia-cusolver-cu12, matplotlib, alembic, aiohttp, torch-geometric, torch, sklearn, pymatgen, optuna
  Attempting uninstall: typing-extensions
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  Attempting uninstall: requests
    Found existing installation: requests 2.31.0
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  Attempting uninstall: psutil
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    Uninstalling psutil-5.9.5:
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  Attempting uninstall: numpy
    Found existing installation: numpy 1.26.2
    Uninstalling numpy-1.26.2:
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  Attempting uninstall: torch
    Found existing installation: torch 2.1.0
    Uninstalling torch-2.1.0:
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Successfully installed Mako-1.3.5 aiohappyeyeballs-2.3.4 aiohttp-3.10.0 aiosignal-1.3.1 alembic-1.13.2 async-timeout-4.0.3 colorlog-6.8.2 contourpy-1.2.1 cycler-0.12.1 et-xmlfile-1.1.0 fonttools-4.53.1 frozenlist-1.4.1 fsspec-2024.6.1 greenlet-3.0.3 joblib-1.4.2 kiwisolver-1.4.5 latexcodec-3.0.0 matplotlib-3.9.1 monty-2024.7.30 multidict-6.0.5 numpy-1.26.4 nvidia-cublas-cu12-12.1.3.1 nvidia-cuda-cupti-cu12-12.1.105 nvidia-cuda-nvrtc-cu12-12.1.105 nvidia-cuda-runtime-cu12-12.1.105 nvidia-cudnn-cu12-9.1.0.70 nvidia-cufft-cu12-11.0.2.54 nvidia-curand-cu12-10.3.2.106 nvidia-cusolver-cu12-11.4.5.107 nvidia-cusparse-cu12-12.1.0.106 nvidia-nccl-cu12-2.20.5 nvidia-nvjitlink-cu12-12.6.20 nvidia-nvtx-cu12-12.1.105 openpyxl-3.1.5 optuna-3.6.1 palettable-3.3.3 pandas-2.2.2 plotly-5.23.0 psutil-6.0.0 pybtex-0.24.0 pymatgen-2024.7.18 pyparsing-3.1.2 rdkit-2024.3.3 rdkit-pypi-2022.9.5 requests-2.32.3 scikit-learn-1.5.1 scipy-1.13.1 sklearn-0.0 spglib-2.5.0 sqlalchemy-2.0.31 tabulate-0.9.0 tenacity-9.0.0 threadpoolctl-3.5.0 torch-2.4.0 torch-geometric-2.5.3 tqdm-4.66.4 triton-3.0.0 typing-extensions-4.12.2 tzdata-2024.1 uncertainties-3.2.2 yarl-1.9.4
[91mWARNING: Running pip as the 'root' user can result in broken permissions and conflicting behaviour with the system package manager. It is recommended to use a virtual environment instead: https://pip.pypa.io/warnings/venv
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