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