THERMOCHIMICA

THERMOCHIMICA is a computational library for chemical thermodynamics. It determines a unique combination of phases and their compositions for a prescribed chemical composition, temperature and pressure. The solver and the underlying thermodynamic models can be used to estimate the chemical state and various constitutive and transport properties necessary for modeling of materials and processes.

Installation instructions

General

Thermochimica requires a Fortran compiler and is regularly built using the GNU gfortran compiler. Also required are the LAPACK/BLAS libraries. If use of the Graphical User Interface (GUI) is desired, then python (tested with 3.8+) and some pip packages (listed in python/requirements.txt) are also required.

Suggested modes of installation and operation for Ubuntu, MacOS, and Windows Subsystem for Linux (WSL) are decribed below. Please contact us or open an issue on GitHub should you encounter any difficulties. Also, suggestions for improvements to these instructions are welcome, particularly for native Windows installation.

Prerequisites

The prerequisites for cloning and building Thermochimica vary depending on the operating system. The instructions for some common OSs are provided below.

Ubuntu

Get packages required for basic Fortran compilation:

sudo apt install build-essential gfortran liblapack-dev git

Now follow the steps for obtaining and building Thermochimica.

MacOS

If not already installed, install Xcode from the Apple developer website or using the Mac App Store.

With Xcode installed, you can install Apple's Command Line Developer Tools by running the following command in the terminal:

xcode-select --install

The other dependencies for Thermochimica can be installed and managed using either Homebrew or MacPorts. Once either Brew or MacPorts is installed, they can be used to install the necessary packages. Using Homebrew, execute the following in terminal:

brew install make gcc

or using MacPorts, execute:

sudo port install gcc8

You can now proceed to steps for obtaining and building Thermochimica.

Windows (WSL)

You can install the Windows Subsystem for Linux by following the instructions from Microsoft.

The default (Ubuntu) is good, so just run the one line there, restart, and try to start it. So in the windows shell (as administrator):

wsl --install

If WSL fails to start properly after reboot, you may need to create virtual disk space for WSL following these instructions.

When Ubuntu app is successfully installed, run the following.

sudo apt update && sudo apt upgrade

sudo apt install build-essential gfortran liblapack-dev git

Now you can follow the Building Thermochimica instructions below.

Building Thermochimica

Clone the repository and navigate to the root Thermochimica directory:

git clone https://github.com/ORNL-CEES/thermochimica.git
cd thermochimica

Build Thermochimica (with tests):

make test

Run tests:

./run_tests

Operation

Thermochimica can be operated in three modes:

Writing and compiling Fortran driver files (like those in the test directory).
Using input scripts (like those in the inputs directory).
Using the GUIs (can be run via scripts in the scripts directory).

Method 1 is the most involved, but also the most powerful, in the sense that there are no limitations on the series of calculations that can be run or output obtained. Method 2 and Method 3 have features that allow for simple loops over temperature, pressure, or composition to be performed.

Method 1: Fortran Driver Files

Create a new .F90 file in the test directory, for example demo.F90. You may want to start by copying an existing test file as a template. For example, from the root Thermochimica directory:

cp test/Thermo.F90 test/demo.F90

Make whatever changes you like to demo.F90, and then when you are ready to try it, the next step is to compile.

make

Now you can run your calculation:

./bin/demo

If you wish to save the output as a JSON, add the following line of code after Thermochimica is called.

call WriteJSON(.TRUE.)

The output will be saved as the outputs\thermoout.json.

Method 2: Input Scripts

Again, we start by creating a new file, this time in the inputs directory, and can start by copying an existing file:

cp inputs/advanced-input.ti inputs/demo.ti

Take a look at demo.ti, and make some changes. Note the pressure and temperature lines use the format start:stop:step to set ranges of values to loop over. You may also want to add the following line to enable output of results in JSON format:

write json        = .TRUE.

The output will be saved as the outputs\thermoout.json. When you are done, the script can be run:

./bin/InputScriptMode inputs/demo.ti

Method 3: GUIs

The GUIs for Thermochimica depend on Python(3.8+) and some additional Python packages that can be installed via pip. For Ubuntu or WSL with Ubuntu, you can follow these instructions.

First get pip and tkinter for Python:

sudo apt install python3-pip python3-tk

Navigate to Thermochimica folder, now pip can be used to install the required packages listed in the python/requirements.txt file:

pip install -r python/requirements.txt

For WSL only, you will need X11 for the Ubuntu app to be able to open a window on your desktop. First, install Xming. Then (still in Windows), run XLaunch with "Display number" set to 0, and on the third page make sure to check "No Access Control". After this, there should be an instance of Xming in your system tray. Now open the Ubuntu app and add:

export DISPLAY=$(route.exe print | grep 0.0.0.0 | head -1 | awk '{print $4}'):0.0

to your .bashrc. This will be applied in any new terminal, so either restart your Ubuntu terminal, or just run the same command in your current one.

Finally, launch a GUI:

./scripts/thermoGUI.sh

If you have installed a python version other than your system default that you would like to use to run the Thermochimica GUIs, you can set the environment variable python_for_thermochimica to point to that python. Multiple interactive matplotlib windows seem to work better on python3.9 than with python3.8.

Further documentation on the use of the GUIs is available in the GUI docs.

License

Thermochimica has a BSD 3-clause open-source license.

loganharbour/thermochimica