Installation#
Dependencies
attrs
asteval
h5py
numpy
scipy
anytree
sympy
matplotlib
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