Installation

Most code is written in python, however timecritical parts such as descriptor and prior-mean evaluations are implemented using cython (and cymem), and need be compiled for your particular setup.

Requirements

  • Python (only tested with 3.6.3)

  • ASE (tested with 3.17 and newer)

  • Cython (tested with 0.28 and newer)

  • cymem (tested with 1.31.2 and newer)

  • mpi4py (tested with 3.0 and newer)

  • GPAW

Install from source

The code is avaliable as a tar-file gofee.tar.gz.

After downloading the tar-file, unpack it using:

tar -zxvf gofee.tar.gz

Then run the build_code file inside the gofee-folder, to compile descriptor and prior-function, both used in the surrogate model. Do this using:

./build_code

This will compile the mentioned files for the python setup used at the time of compiling.

Finally when using the code, you need to have the gofee-folder in the PYTHONPATH. This is achieved using:

export PYTHONPATH=<path-to-folder>/gofee:$PYTHONPATH

When this is done, and assuming you have a working GPAW installation, you can run python scripts calling GOFFE using:

mpiexec --mca mpi_warn_on_fork 0 gpaw-python script_calling_GOFEE.py