pyTCPlotter

Michael S. Titus, Austin Hernandez, Victoria Tucker, Akhil Bejjipurapu, School of Materials Engineering, Purdue University, West Lafayette, IN 47907

calculate, plot, and save predictions from Thermo-Calc easily and efficiently

This code will work on the Purdue RCAC Bell or Negishi cluster.

Please follow one of the three methods to install the software:

1) Create anaconda environment and install packages manually.(Most Preffered. Method)

1a) open a jupyter notebook session:

go to: https://www.rcac.purdue.edu/compute/bell or https://www.rcac.purdue.edu/compute/negishi
login using your Purdue credentials
- Gateway(Launch) => Top(Interactive Apps) => jupyter
- To Launch Jupyter Notebook session on bell Cluster, select the queue from drop-down menu, Number of hours (up to user) and Processor Cores requested (choose 64)
- Click launch, this starts a Jupyter Notebook session , then click on connect to jupyter
open up a new terminal window by selecting "New" -> "Terminal" with the dropdown menu in the top right module load anaconda

conda create --name tcplotter25a

conda activate tcplotter25a

conda install pip #check versioning

conda install matplotlib ipython jupyter pandas

1b) Clone the respository:

enter: $ git clone https://github.itap.purdue.edu/michaeltitusgroup/pyTCPlotter
move into the directory: $ cd pyTCPlotter

pip install -r requirements.txt

ipython kernel install --user --name tcplotter25a --display-name "tcplotter25a"

1c) Open the workflow notebook:

return to the Jupyter notebook tab, enter into the tcplotter folder
open the tc_plotter_workflow.ipynb notebook
after opening your notebook or python code, from the top bar, select "Kernel" -> "Change kernel" -> "tcplotter25a"
enjoy!

2) Automatically install a conda environment

2a) open a jupyter notebook session:

go to: https://www.rcac.purdue.edu/compute/bell or https://www.rcac.purdue.edu/compute/negishi
login using your Purdue credentials
- Gateway(Launch) => Top(Interactive Apps) => jupyter
- To Launch Jupyter Notebook session on bell Cluster, select the queue from drop-down menu, Number of hours (up to user) and Processor Cores requested (choose 64)
- Click launch, this starts a Jupyter Notebook session , then click on connect to jupyter
open up a new terminal window by selecting "New" -> "Terminal" with the dropdown menu in the top right

2b) Clone the respository:

enter: $ git clone https://github.itap.purdue.edu/michaeltitusgroup/pyTCPlotter
move into the directory: $ cd pyTCPlotter

2c) Change the setup file prefix to your username:

enter: sed -i 's/\[USERNAME\]/YourUsername/g' environment.yml

2d) Make and activate the anaconda environment and ipython kernel:

enter: $ conda env create -f environment.yml
source the new environment: $ conda activate tcplotter25a
enter: $ ipython kernel install --user --name tcplotter25a --display-name "tcplotter25a"

2e) Open the workflow notebook:

return to the Jupyter notebook tab, enter into the tcplotter folder
open the tc_plotter_workflow.ipynb notebook
after opening your notebook or python code, from the top bar, select "Kernel" -> "Change kernel" -> "tcplotter25a"
enjoy!

3) Install packages without anaconda environment (not recommended):

3a) Open up Bell terminal:

go to https://gateway.bell.rcac.purdue.edu/pun/sys/dashboard or https://gateway.negishi.rcac.purdue.edu/pun/sys/dashboard
Top middle, Cluster => >_Bell Shell Access
Type “yes” to accept connection
Type in your Purdue password (not boiler key)

3b) Load the correct modules version:

Type in:

$ module load anaconda

To make sure this worked, you can type:

$ pip --version

It should return the following line:

$ pip 9.0.1 from /apps/cent7/anaconda/5.1.0-py36-new/lib/python3.6/site-packages (python 3.6)

This means that the python 3.6 version and pip 9.0.1 is currently running.

3c) install the required python modules:

$ pip install --user /depot/coe-mse/apps/thermocalc/2025a/SDK/TC-Python/TC_Python-2025.1.35139-246-py3-none-any.whl

Install ternary-python module:

$ pip install --user python-ternary

Move the directory (as there is another commonly-used module named ternary):

$ mv .local/lib/python3.6/site-packages/ternary .local/lib/python3.6/site-packages/ternary_plotter

3d) Update your PYTHONPATH variable to include the local python3.6 libraries:

$ echo 'export PYTHONPATH=$PYTHONPATH:/home/<username>/.local/lib/python3.6/site-packages' >> ~/.bash_profile

where username is your Purdue career account name

3e) re-source your bash profile:

$ source .bash_profile

3f) test the installation by typing:

$ python import tc_python

If you receive no errors, then you are good to go!

3g) Clone the respository:

$ git clone https://github.itap.purdue.edu/michaeltitusgroup/pyTCPlotter

3h) open a jupyter notebook session and begin:

go to: https://notebook.negishi.rcac.purdue.edu/

You should now be setup!

Please commit and push any changes made to methods in the tc_python_plotter.py file.

Funding Acknowledgements:

NSF DMREF DMR2119619

michaeltitusgroup/pyTCPlotter

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