semvec/pypi-packages huggingface dataset:
taurex-ace 1.0.2.dev0
ACE equilibrium chemical scheme wrapper built on TauREx
License: BSD
Keywords: exoplanet,chemistrytaurex,plugin,taurex3,atmosphere,atmospheric

# TauREx-ACE plugin

Python wrapper built using the [TauREx](https://github.com/ucl-exoplanets/TauREx3_public) framework for the FORTRAN equilibrium chemistry code developed by AgÃºndez et al. 2012.

## Installation


You can install one of the prebuilt binary wheels for Windows, macOS and manylinux through pip:
```bash
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:
```bash
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| *float* | 


## Running in Python

You can import the chemistry scheme in Python pretty easily

```python
>>> 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:
```python
>>> tm = TransmissionModel(chemistry=ace)
```
Or use it independently to compute volume mixing ratios by passing in
temperature and pressure ( Pascal ) arrays:
```python
>>> 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]])
```