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https://github.com/cp2k/cp2k.git
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43 lines
932 B
Bash
Executable file
43 lines
932 B
Bash
Executable file
#!/bin/bash -e
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# author: Ole Schuett
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# install Ubuntu packages
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apt-get update -qq
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apt-get install -qq --no-install-recommends \
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ca-certificates \
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libpython3-stdlib \
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python3 \
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python3-pip \
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python3-venv \
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python3-wheel \
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python3-setuptools \
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python3-dev \
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build-essential \
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gfortran \
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cmake \
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golang \
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unzip \
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wget
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rm -rf /var/lib/apt/lists/*
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# Create and activate a virtual environment for Python packages.
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python3 -m venv /opt/venv
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export PATH="/opt/venv/bin:$PATH"
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# install python packages
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pip3 install --quiet \
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numpy==2.2.4 \
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matplotlib==3.10.1 \
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requests==2.32.3 \
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types-requests==2.32.0.20250328 \
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torch==2.6.0 \
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e3nn==0.5.6 \
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scipy==1.15.2 \
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mypy==1.5.1
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# download inputs for minimax_to_fortran_source.py
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wget -q https://www.cp2k.org/static/downloads/1_xData.zip
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echo "7be2e56d83d0cb17683bbc8ab85dae1dc9a9c937e1dc1bad1514857938e687cb 1_xData.zip" | sha256sum --check
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#EOF
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