Format of output file

Calculation Engine Support
1

Hi there,

Thank you for making the detailed documentation! I have gone through the tutorial and introduction of how to create our own workflows. Here is a couple of questions I want to ask.

  1. The default output format of the EOS table in tutorial is *.csv. Is there a way to turn it into compose format?
  2. If I want to change the workflow, is there a way to launch my own session, (i.e. create a new jupyter notebook and write my own script, either remotely or on my local host), instead of directly changing the workflow configuration in tutorial.ipynb?
2

Hi @jiaxiwu,

  1. I have implemented in Lepton and Synthesis an option to have compOSE output format, but it is not yet in the Calculation Engine (CE). You will be able to create a .thermo file. We still do not have support for the .micro file, unfortunately. I will get it in the CE before the end of this week, and I’ll let you know :slight_smile:

  2. Yes, you can write your own script and run it. You just need to keep the calculation_engine_api.py in the same directory as your Jupyter notebook and have a Python environment to run it. You can do that in VScode or in Google Colab, for example. You can also set it up with a bash script, like in the tutorial.

3

Thanks Mateus, I will give it a try! :grinning: