TWRogers/install_libxc.sh

Last active January 30, 2020 14:39

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Installing libxc (Library of exchange-correlation functionals for density-functional theory)

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install_libxc.sh

	git clone https://gitlab.com/libxc/libxc.git
	cd libxc
	sudo apt install autogen autoconf libtool
	autoreconf -i
	./configure
	make
	make check
	sudo make install

Author

TWRogers commented Jan 30, 2020

To install python bindings do:
python setup.py install.

Requires installation of CMake first:
sudo apt-get install cmake

Author

TWRogers commented Jan 30, 2020

libxc libraries will be installed in /opt/etsf/lib by this method.
Can be used in PySCF by install with export PYSCF_INC_DIR=/opt/etsf/lib and then pip install pyscf

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