taurex-ace 1.0.2.dev0

ACE equilibrium chemical scheme wrapper built on TauREx

TauREx-ACE plugin

Python wrapper built using the TauREx framework for the FORTRAN equilibrium chemistry code developed by Agúndez et al. 2012.

Installation

You can install one of the prebuilt binary wheels for Windows, macOS and manylinux through pip:

pip install taurex_ace

Installing from source

To install from source a valid C/C++ and FORTRAN compiler must be present. You can compile it by doing:

git clone https://github.com/ucl-exoplanets/taurex_ace.git
cd taurex_ace
pip install .

Running in TauREx

Once installed you can select the chemical model through the chemistry_type keyword under Chemistry.

[Chemistry]
chemistry_type = ace
metallicity = 1.0
co_ratio = 0.5

Input arguments:

Argument	Description	Type	Default	Required
metallicity	Metallicity relative to solar	float	1.0 (Solar)
co_ratio	C/O ratio	float	0.5
therm_file	Path to thermalchemical data	string	Built-in
spec_file	Path to species	string	Built-in
ace_He_solar	Initial abundance for He in dex	float	10.93
ace_C_solar	Initial abundance for C in dex	float	8.39
ace_O_solar	Initial abundance for O in dex	float	8.73
ace_N_solar	Initial abundance for N in dex	float	7.86

Retrieval Parameters:

Fitting Parameter	Description
metallicity	Metallicity relative to solar
C_O_ratio	C/O ratio

Running in Python

You can import the chemistry scheme in Python pretty easily

>>> from taurex_ace import ACEChemistry

>>> ace = ACEChemistry(metallicity=1.0, co_ratio=0.5)

You can either pass it into a TauREx forward model like so:

>>> tm = TransmissionModel(chemistry=ace)

Or use it independently to compute volume mixing ratios by passing in temperature and pressure ( Pascal ) arrays:

>>> nlayers = 100
>>> T = numpy.linspace(400,1000,nlayers)
>>> P = numpy.logspace(1,5, nlayers)
>>> ace.initialize_chemistry(nlayers=nlayers, temperature_profile=T, pressure_profile=P)
>>> ace.gases
['CH3COOOH', 'C4H9O', 'C3H7O', ...,  'HNC', 'HON', 'NCN']
>>> ace.mixProfile
array([[6.49723780e-80, 6.79239790e-79, 6.61822622e-78, ...,
        8.00944782e-41, 1.11751339e-40, 1.55179784e-40],
       [7.10900373e-76, 4.67226720e-75, 2.90530077e-74, ...,
        1.03852971e-43, 1.39343534e-43, 1.86266570e-43],
       [1.13921670e-64, 5.82452085e-64, 2.83707624e-63, ...,
        4.26299477e-37, 5.44908156e-37, 6.94256769e-37],
       ...,
       [3.29247294e-31, 1.02824750e-30, 3.09872209e-30, ...,
        1.82127852e-13, 2.05020932e-13, 2.30210836e-13],
       [4.53205427e-71, 4.23173486e-70, 3.69942916e-69, ...,
        2.31456323e-32, 3.35359173e-32, 4.83724134e-32],
       [8.04632748e-67, 7.90155245e-66, 7.23887996e-65, ...,
        3.68586537e-29, 5.02545448e-29, 6.81862528e-29]])