Assume that all the requirements are fulfilled:
- Python 2.7-3.5
- NumPy 1.6.1 or later (base N-dimensional array package)
- ASE 3.15.0 or later (atomic simulation environment)
- a C-compiler
- LibXC 2.0.1 or later
- BLAS and LAPACK libraries
Optional, but highly recommended:
- SciPy 0.7 or later (library for scientific computing, requirered for some features)
- an MPI library (required for parallel calculations)
- FFTW (for increased performance)
- BLACS and ScaLAPACK
svn co http://www.tddft.org/svn/libxc/trunk/ libxc
./configure --enable-shared --prefix=/home/USER/xc
make -j N
The LibXC compilation might not work, and GPAW would complain, so configure as follows:
./configure CFLAGS="-O2 -fPIC" --prefix=/home/USER/xc
After compiling LibXC add these lines to your
Let’s install ASE using pip, because it is easy.
pip install --upgrade --user ase
Get the GPAW source code and remove in
xc_mgga_x_tb09_set_params(self->functional, c);. Them compile GPAW with
python setup.py install --user. You might want to add the
.local/bin to the path.
Use either Python or Python3, and be consistent with that.
The official guideline also recommends adding these lines to your
Don’t forget to get setups. E.g. execute
gpaw install-data DIR. After that run the tests.