A Python interface to the PGopher spectral simulation program.
PyGopher supports Python 3.8+. In a new environment and with the code cloned, you can simply run:
pip install .For development dependencies, run pip install -e './[dev]'
Simplest way to get started is to do a zero-specification RNG simulation:
>>> from pygopher import PGopher
>>> pgo = PGopher.from_rng()
# returns the line list and partition function as dataframes
>>> linelist, qpart = pgo.simulate()More flexibility in the documentation will come later, but for the most part,
we keep the same abstraction as PGopher, and so Molecule, Simulation,
Species objects can be freely configured as if using the GUI by passing
kwargs into PGopher.from_rng:
>>> pgo = PGopher.from_rng(species_kwargs={...}, mixture_kwargs={...})