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={...})