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
LibXC compilation:
svn co http://www.tddft.org/svn/libxc/trunk/ libxc
cd libxc
autoreconf -i
./configure --enable-shared --prefix=/home/USER/xc
make -j N
make install
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 .bashrc:
export C_INCLUDE_PATH=/home/USER/xc/include
export LIBRARY_PATH=/home/USER/xc/lib
export LD_LIBRARY_PATH=/home/USER/xc/lib
Let’s install ASE using pip, because it is easy.
pip install --upgrade --user ase
Get the GPAW source code and remove in libxc.c in c/xc/ line xc_mgga_x_tb09_set_params(self->functional[0], 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 .bashrc:
export PYTHONPATH=/home/USER/gpaw:$PYTHONPATH
export PATH=/home/USER/tools:$PATH
Don’t forget to get setups. E.g. execute gpaw install-data DIR. After that run the tests.