thermoGUI is used to run equilibrium calculations using Thermochimica. It can be launched by using the following command:
./scripts/thermoGUI.shThe default thermoGUI calculation window opened when the database Kaye_NobleMetals.dat is selected is shown below.
In the default configuration, a single Thermochimica calculation can be run. The system conditions should be specified in the appropriate input boxes, and units can be selected from the drop-down menus. Values can be entered in decimal (1234.5) or scientific (1.2345e3) notation. All boxes have a default value if none is entered (or an invalid entry is supplied). For temperature, this is 300, for pressure, 1, and for each composition, 0. Therefore at a minimum, one element composition must be entered manually.
When a calculation is run (by pressing Run), the results are displayed in an output window as shown below. This output corresponds to the terminal output from Thermochimica calculations with iPrintResultsMode = 2.
There are three checkboxes towards the bottom of the thermoGUI calculation window, Save JSON, Calculate heat capacity, entropy, and enthalpy, and Use fuzzy stoichiometry. When Save JSON is selected, a JSON database containing all calculation outputs will be generated and placed in the outputs directory. The default name for this file is thermoout.json, but a different name can be entered by using the Set name button. Note the extension .json will be appended automatically to the entered name. Selecting Calculate heat capacity, entropy, and enthalpy requests Thermochimica to compute these values, which will be both appended to the text output and included in the exported JSON database, if selected. When Use fuzzy stoichiometry is selected, noise will be applied to the species stoichiometries at input. This is useful for calculations on under-determined systems (including some molten salt calculations). Generally this option should not be used unless the calculation fails to converge to a reasonable assemblage consistently without it.
If the radio buttons under Temperature range: or Pressure range: are set to Enabled, additional input boxes are revealed, as shown below.
Now, the original Temperature or Pressure input is taken as a start point, an endpoint is supplied in the new End Temperature or End Pressure input box, and a number of steps is supplied in the # of steps box. Note that the start point is not counted as a step, so the step size is (end - start)/(# of steps). For example, setting Temperature = 400, End Temperature = 600, and # of steps = 2 results in calculations at 400 K, 500 K, and 600 K. The default value for # of steps is 10.
Loops over temperature and pressure may be used simultaneously. If both are set to Enabled, then the loops will be nested. Alternatively, under Pressure range: there is an option Enabled, step with temperature, which constructs a single loop in which both temperature and pressure are incremented from one endpoint to the other.
Similarly, a loop from one composition endpoint to another can be run by selecting Enabled under Composition range:. This will reveal a second composition input column, as shown below. At this time, it will also set Temperature range: and Pressure range: to Disabled, as simultaneous loops over composition and temperature and pressure are not currently supported.
In the example calculation loop shown above, the composition will be varied linearly between pure Pd and pure Ru.
thermoGUI works by writing input files in the Thermochimica input script mode, then calling bin/InputScriptMode (for simple calculations as well as temperature and/or pressure looping calculations) or bin/RunCalculationList (for calculations looping over composition). The input script is saved to inputs/pythonInput.ti. If one wishes to save these calculations settings for later, simply rename this file so it won't be overwritten. It can then be edited and re-used following the instructions for the Thermochimica input script mode.