34 lines
871 B
Bash
34 lines
871 B
Bash
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#!/bin/bash
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set -e
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if [[ -z "$CONDA_PREFIX" ]]; then
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echo "You do not seem to have an active conda environment active, aborting"
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exit 1
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fi
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# Get and unzip archive
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LIBXC_VERSION=6.1.0
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wget "https://github.com/ElectronicStructureLibrary/libxc/archive/refs/tags/$LIBXC_VERSION.zip"
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unzip "$LIBXC_VERSION.zip"
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rm "$LIBXC_VERSION.zip"
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cd "libxc-$LIBXC_VERSION"
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# Compile
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cmake -H. -Bobjdir -DENABLE_PYTHON=ON -DBUILD_SHARED_LIBS=ON -DCMAKE_INSTALL_PREFIX="$CONDA_PREFIX"
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cd objdir && make
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# Test
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make test
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# Install
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make install
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# Link the python library
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PYTHON_VERSION=$(python --version | sed -e 's/.* \([0-9]\.[0-9]\{2\}\).*/\1/')
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echo "Detected python v$PYTHON_VERSION"
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echo "Creating symlink to pylibxc library (python bindings for libxc)"
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ln -v -s "$CONDA_PREFIX/lib64/pylibxc" "$CONDA_PREFIX/lib/python$PYTHON_VERSION/site-packages"
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echo 'Install successful'
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