Installation

Dependencies

Libnxc depends on PyTorch. The C++/Fortran implementation requires that libtorch is made available at compile time, pylibnxc depends on pytorch. Both libraries are available for download on the pytorch website.

pylibnxc further depends on numpy, which is a requirement for pytorch and should therefore be installed automatically.

Optional dependencies:

For unit testing, pylibnxc currently requires pyscf which can be obtained through:

pip install pyscf

To unit test the C++/Fortran implementation GoogleTest is required.

Installation

To compile Libnxc:

1. Create a work directory and copy utils/Makefile into it (this can be done quickly with sh config.sh)

2. Adjust arch.make according to your system

#. Change into the work directory and run make. The default target is make all which will build the library libnxc.so. If LIBXCDIR is set in arch.make, make all will create the necessary symbolic links in your Libxc installation

To install pylibnxc:

pylibnxc operates independent of Libnxc and can be installed from within the root directory with:

pip install -e .