Installation

Dependencies

• attrs

• numpy

• scipy

• appdirs

• SQLAlchemy

Install

The package is available on the Python Package Index and can be most easily installed with pip:

pip install molspecutils

Molecular data

molspecutils.molecule.COAlchemyMode and molspecutils.molecule.CH3ClAlchemyMode provide simple interfaces to data on rovibrational transitions and energy levels of CO and CH3Cl \(\nu_3\) vibrational mode. The molecular data is not bundled with the package and during the first run molspecutils will use HAPI [1] to fetch transitions line lists from HITRAN [2] and cache them for future use.

[1]

R.V. Kochanov, I.E. Gordon, L.S. Rothman, P. Wcislo, C. Hill, J.S. Wilzewski, “HITRAN Application Programming Interface (HAPI): A comprehensive approach to working with spectroscopic data”, J. Quant. Spectrosc. Radiat. Transfer 177, 15-30 (2016).

[2]

I.E. Gordon et al. “The HITRAN2016 molecular spectroscopic database”, J. Quant. Spectrosc. Radiat. Transfer 203, 3-69 (2017).