rhodent 1.1

Analyzing hot-carrier distributions from TD-DFT simulations

rhodent is a tool for analyzing hot-carrier distributions based on input from real-time time-dependent density functional theory simulations. A detailed description of the functionality provided as well as tutorials can be found in the user guide.

rhodent can be installed via pip:

pip3 install rhodent

rhodent has been developed at the Department of Physics at Chalmers University of Technology (Gothenburg, Sweden) in the Condensed Matter and Materials Theory division.

Development

The test suite is run using pytest:

pytest tests/

The tests should also pass in parallel MPI execution, on any number of ranks:

mpirun -np 2 pytest -x tests/
mpirun -np 3 pytest -x tests/
mpirun -np 4 pytest -x tests/
mpirun -np 5 pytest -x tests/
mpirun -np 6 pytest -x tests/

Tests are configured such that they are skipped if the number of ranks is incompatible with the particular test.

Only a subset of data required for testing is included in the repository. Large data files are included in a zenodo record that needs to be extracted into the tests/data directory.

The subset of tests that does not require the large data files (mostly unit-tests) can be run via:

pytest -m 'not bigdata' tests/