Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

collect eq result for each step #33

Open
wants to merge 1 commit into
base: master
Choose a base branch
from

Conversation

HUISUN24
Copy link

@HUISUN24 HUISUN24 commented Nov 9, 2023

Hi Brandon,

I added new functions into scheil to collect the eq results for each step. In that way, the results will be used to calculate the compositions and site fraction of each solid phase.

@bocklund
Copy link
Collaborator

bocklund commented Nov 11, 2023

I think this is a good idea, but I would like to see it implemented differently. I would suggest either

  1. Extract the information you want to add (e.g. X(phase) and Y(phase)) from the Datasetobjects and store them as lists of values, lists of dicts, in the SolidificationResult, or
  2. Concatenate the a list of Dataset objects together using xarray.concat. You may need to create a new dimension or coordinate for the simulation step

Also if you could make sure the tests pass and include an example of using this new addition to make a new plot or something, that'd be fantastic!

@nury12n
Copy link
Contributor

nury12n commented Jul 18, 2024

With the Workspace API, I think it might be more useful to store the global conditions, chemical potentials and composition sets at each step, then we should be able to extract any properties that satisfies the ComputableProperty protocol.

@nury12n nury12n mentioned this pull request Jul 18, 2024
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Labels
None yet
Projects
None yet
Development

Successfully merging this pull request may close these issues.

3 participants