Welcome to PySulfSat’s documentation!

Contents:

• Introduction and Citation
• Units
• Reporting bugs/issues with the code
• Installation & Updating
  • Installation
  • Updating
• Available functions

Narrated YouTube Videos

• YouTube Tutorials
  • Why did we develop PySulfSat
  • Example PySulfSat calculation for a Petrolog3 fractionation path
  • Integrating PySulfSat with PyMELTScalc
  • Accounting for presence of both S species (2- and 6+)
  • Modelling Mantle Melting
  • Monte Carlo Simulations 1
  • Monte Carlo Simulations 2
  • Other useful things

Data Input Options

• Importing MELTS tbl files
  • If you havent done so already, you need to pip install PySulfSat
  • Calculating SCSS with Smythe 2017 and fixed sulfide composition
  • Second MELTS file
  • Lets calculate the SCAS using Chowdhury & Dasgupta (2019)
• Importing Petrolog3 files
  • If you havent done so already, you need to pip install PySulfSat
  • Import data
  • Calculate SCSS using Smythe
• Importing Excel files
  • If you havent done so already, you need to pip install PySulfSat
  • Importing a spreadsheet
  • Lets plot the ideal SCSS
  • Second example
  • Third example

Introductory Examples

• Simple fractional crystallization model
  • If you havent done so already, you need to pip install PySulfSat
  • Example 1 - SCSS calculations
  • Example 1d: Using the Fortin et al. (2015) model at a fixed water content
  • Calculate expected FC trajectory
  • Simple figure for paper
  • Example 2: SCAS models
  • Example 3 - Calculating amount of sulfide which has formed
  • Example 4 - S6 Corrections
  • Using Jugo
  • Using Nash
  • Perform correction

Integrating with PetThermoTools

• Integrating PySulfSat with PetThermoTools
  • If you havent done so already, you need to pip install PySulfSat
  • Now you need to append the path to your local MELTS installation
  • And now you need to download the PetThermoTools code by uncommenting this line
  • Import data
  • Using PetThermoTools
  • Lets see what phases it crystallized..
  • Calculate SCSS using Li and Zhang 2022
  • Smythe sulfide saturation model
  • Using Oneill
• Polybaric PetThermoTools SCSS calcs
  • If you havent done so already, you need to pip install PySulfSat
  • Now you need to append the path to your local MELTS installation
  • And now you need to download the PetThermoTools code by uncommenting this line
  • Import data
  • Running at four different pressures

Integrating SCSS modelling, MI, Sulfide Chemistry

• Tracking sulfide saturation during magma evolution
  • Set some plotting parameters
  • Choosing a thermometer

Mantle Melting

• Calculating sulfur and trace element evolution during mantle melting.
  • Loading libraries
  • Loading silicate modes and KDs
  • Example 1 - no change in silicate mineralogy
  • Example 2: Changing Silicate proportions
  • and then plot whatever you want!
• Calculating sulfur and trace element evolution during mantle melting with changing SCSS and KDs
  • Loading libraries
  • Example 1 - Non fixed S content
  • Example 2 - Variable KD

S6+ corrections

• Correcting SCSS for S6+ and SCAS for S2-
  • Visualization
  • Now lets apply it to some Petrolog fractionation path
  • Calculate Smythe SCSS with a fixed sulfide composition
  • Calculate SCAS using ZT2022
  • Now combine to calculate the total S, using S6+/ST ratio from Nash
  • Using Jugo et al. (2010)
  • Can also use ONeill and Mavrogenes to calculate the sulfate capacity. See the workbook ‘CS6_S6ST_Correction’ for more detail on this method
  • Can do using logfo2
  • Lets plot up these results
• Calculating S6+/ST using CS6+ as in ONeill and Mavrogenes (2022)
  • Lets load our Petrolog Fractional crystallization path
  • Option 2 - Calculations using logfo2
  • Now lets use Boulliung and Wood (2022)

Monte Carlo Simulations

• Propagating error in 2 very generic ways using Monte Carlo Methods
  • First, import required packages
  • Option 1 - Load in two dataframes
  • Option 2 - Alter one dataframe on a by-column basis
• Comparing calculated S6/ST to measured (Muth and Wallace, 2021)
  • Load data (measured MI comps)
  • Lets convert with Berry et al. (2018) following O’Neill and Mavrogenes (2022)
  • Lets calculate a temperature
  • Lets perform calcs straight up first
  • Now lets account for error
  • Now put all this synthetic simulated data into the S6 calculation
  • Now calculate the error bar for each row
  • Lets do the same using Nash
  • Now put these uncertainties into Nash
  • And Jugo
  • Figure for text showing S6/St with errorbars
  • We can also do Monte Carlo simulations for the SCSS (and all other calculations)
  • Lets also calculate the SCAS
  • Lets calculate the STot using the measured S6/ST amount

Other useful functions

• Calculating partition coefficients
  • Here we load various python packages
• Converting S isotope systematics, and S concentrations
  • Converting between different forms of S isotope notation
  • And lets conver this back
• Plotting Calibration datasets
  • To use the TASPlot you will need this
  • Lets load SCSS models
  • Have a look at what you get!
  • Lets plot on a TAS diagram
  • SCAS models
  • Tas diagram
  • Lets add some of your data!
• Modelling S isotope fractionation factors
  • Lets calculate the different 1000 ln α values
  • Now lets plot to match the figure of Rezeau et al. (2023)