mirror of
https://github.com/cp2k/cp2k.git
synced 2026-07-24 03:55:21 -04:00
40 lines
900 B
Bash
Executable file
40 lines
900 B
Bash
Executable file
#!/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 -r pao-ml-requirements.txt \
|
|
numpy==2.4.4 \
|
|
matplotlib==3.10.9 \
|
|
requests==2.34.0 \
|
|
types-requests==2.33.0.20260508 \
|
|
mypy==2.1.0
|
|
|
|
# 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
|