Coating is a code for the design of optimal thin-film multilayer coatings.

Documentation

• For instructions on how to run the code on a supercomputer, specifically the CSD3 cluster, see here.
• For instructions on how to set up a multilayer coating calculation, see here.
• For a report with the theoretical background, see here.

Requirements

The code requires at least Python 3.9.

The following Python packages are required:

Python Package	Tested version	Recommended install command
anesthetic	2.0.0b12	pip install git+https://github.com/williamjameshandley/anesthetic@fdf6599a3f4cc76ea60d65f4cd7503f9e0bcee63
Cython	0.29.32	pip install Cython
fastkde	1.0.19	pip install fastkde
matplotlib	3.5.2	pip install matplotlib
mpi4py	3.1.3	(requires MPI installation, e.g. mpich or openmpi) pip install mpi4py
numpy	1.23.0	pip install numpy
pandas	1.4.3	pip install pandas
pypolychord	1.20.1	With MPI: pip install git+https://github.com/PolyChord/PolyChordLite@master Without MPI: pip install git+https://github.com/PolyChord/PolyChordLite@master --global-option="--no-mpi"
scikit-learn	1.1.2	pip install scikit-learn
scipy	1.8.1	pip install scipy
hdbscan	0.8.28	pip install hdbscan
joblib	1.1.0	pip install joblib==1.1.0

Remarks:

• The hdbscan package depends on the joblib package. It has been found that on the CSD3 cluster, the latest version of joblib causes the import of hdbscan to fail. This is why the version joblib==1.1.0 is recommended.
• The anesthetic package has been found to work with the specific commit above. At the time of writing, later versions cause the import of the PolyChord test.resume file to fail.
• To determine whether PolyChord runs with MPI on the user's machine, the run_pypolychord.py test script from the pypolychord GitHub page should be run and it should be checked whether any errors are raised:

pip install git+https://github.com/PolyChord/PolyChordLite@master
wget https://raw.githubusercontent.com/PolyChord/PolyChordLite/master/run_pypolychord.py
python run_pypolychord.py

Installation

Clone the git repository with

git clone https://github.com/zwei-beiner/Code

Any code should be run from inside the directory src, which contains an example main.py file.

Running with MPI

To run on n_cores,

mpirun -n <n_cores> python main.py

Running without MPI (on a single core)

python main.py

This runs the code with the MPI rank set to zero.