add script to install libxc

install_libxc.sh

@@ -0,0 +1,33 @@
+#!/bin/bash
+
+set -e
+
+if [[ -z "$CONDA_PREFIX" ]]; then
+	echo "You do not seem to have an active conda environment active, aborting"
+	exit 1
+fi
+
+# Get and unzip archive
+LIBXC_VERSION=6.1.0
+wget "https://github.com/ElectronicStructureLibrary/libxc/archive/refs/tags/$LIBXC_VERSION.zip"
+unzip "$LIBXC_VERSION.zip"
+rm "$LIBXC_VERSION.zip"
+cd "libxc-$LIBXC_VERSION"
+
+# Compile
+cmake -H. -Bobjdir -DENABLE_PYTHON=ON -DBUILD_SHARED_LIBS=ON -DCMAKE_INSTALL_PREFIX="$CONDA_PREFIX"
+cd objdir && make
+
+# Test
+make test
+
+# Install
+make install
+
+# Link the python library
+PYTHON_VERSION=$(python --version | sed -e 's/.* \([0-9]\.[0-9]\{2\}\).*/\1/')
+echo "Detected python v$PYTHON_VERSION"
+echo "Creating symlink to pylibxc library (python bindings for libxc)"
+ln -v -s "$CONDA_PREFIX/lib64/pylibxc" "$CONDA_PREFIX/lib/python$PYTHON_VERSION/site-packages"
+
+echo 'Install successful'