Commit 4511cc56 authored by Malthe Kjær Bisbo's avatar Malthe Kjær Bisbo
Browse files

more documentation and added build_code-file to compile descriptor and prior.

parent 83773159
DIR="$( cd "$( dirname "${BASH_SOURCE[0]}" )" >/dev/null 2>&1 && pwd )"
cd $DIR/surrogate/prior
python3 setup.py clean
python3 setup.py build_ext --inplace --force
cd $DIR/surrogate/descriptor
python3 setup.py clean
python3 setup.py build_ext --inplace --force
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Installation
============
Requirements
------------
Python (only tested with 3.6.3)
ASE (tested with 3.17 and newer)
Cython (tested with 0.28 and newer)
cymem (tested with 1.31.2 and newer)
mpi4py (tested with 3.0 and newer)
GPAW
Install from source
-------------------
The code is avaliable as a tar-file here (you can get it using wget).
After downloading the tar-file, unpack it using::
tar -xvf yourfile.tar
tar -zxvf yourfile.tar.gz
Then run the build_code file inside the gofee-folder, to compile descriptor
and prior-function, both used in the surrogate model. Do this using::
./build_code
This will compile the mentioned files for the python setup sources
at the time of compiling.
Finally when using the code, you need to have the gofee-folder in
the PYTHONPATH. This is achieved using::
export PYTHONPATH=<path-to-folder>/gofee:$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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