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.. _installation:

============
Installation
============

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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.

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Requirements
------------

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* 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
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Install from source
-------------------

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The code is avaliable as a tar-file :download:`gofee.tar.gz`.
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After downloading the tar-file, unpack it using::

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    tar -zxvf gofee.tar.gz
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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

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This will compile the mentioned files for the python setup used
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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
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