Installation#

Dependencies

  • attrs

  • asteval

  • h5py

  • numpy

  • scipy

  • anytree

  • sympy

  • matplotlib

  • molspecutils

Install

The package is available on PyPI and can be most easily installed with pip:

pip install rotsim2d

This will install the library. To install GUI applications install the following package:

pip install rotsim2d_apps

Molecular data#

rotsim2d needs data on rovibrational states and transitions to produce 2D peak plots, simulate 2D lineshapes or time-dependent signals. For simulations of transitions within an isolated vibrational mode, rotsim2d.dressedleaf.DressedPathway needs to be provided with an object implementing VibrationalMode interface defined in molspecutils.molecule. The molspecutils package currently contains two classes implementing the interface: COAlchemyMode and CH3ClAlchemyMode, where the latter is for the \(\nu_3\) 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.

Footnotes

1

R.V. Kochanov, I.E. Gordon, L.S. Rothman, P. Wcisło, 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).