ENH: Use SymEngine in ESPEI #212
Merged
Conversation
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
bocklund
reviewed
Sep 30, 2021
|
@richardotis can you merge/rebase on the If those tests pass, parallelization with MCMC should work. Locally, they do not pass for me because SymEngine objects cannot yet be pickled, as tracked by the following issues:
and the open pull request to add support for serialization with cereal in SymEngine: |
6 tasks
…Lab#217) Python 3.10 not supported by some runtime dependencies yet (see pycalphad/pycalphad#374).
…rium thermochemical data (PhasesResearchLab#216) - Update legends in `espei.plot` functions to be centered vertically on the right-outer edge of the plot - Extract the plotting function for plotting predicted non-equilibrium thermochemical data (useful for repeated calculations with different sets of parameters in uncertainty propagation)
|
Locally, the master branch merges cleanly onto this one. It should just need a merge, then bump symengine version. If all goes well (as it does locally for me), then we should just need to bump the pycalphad pin when a new pycalphad version is released |
|
I merged the master branch, bumped the pycalphad test hash, and added a new failing test that I discovered. |
bocklund
reviewed
Feb 20, 2022
…ordering for parameter generation
bocklund
reviewed
Feb 21, 2022
bocklund
approved these changes
Feb 21, 2022
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
Add this suggestion to a batch that can be applied as a single commit.
This suggestion is invalid because no changes were made to the code.
Suggestions cannot be applied while the pull request is closed.
Suggestions cannot be applied while viewing a subset of changes.
Only one suggestion per line can be applied in a batch.
Add this suggestion to a batch that can be applied as a single commit.
Applying suggestions on deleted lines is not supported.
You must change the existing code in this line in order to create a valid suggestion.
Outdated suggestions cannot be applied.
This suggestion has been applied or marked resolved.
Suggestions cannot be applied from pending reviews.
Suggestions cannot be applied on multi-line comments.
Suggestions cannot be applied while the pull request is queued to merge.
Suggestion cannot be applied right now. Please check back later.
This PR depends on pycalphad/pycalphad#376 - tests will fail without it
Similar to the ongoing work in the above PR, this one creates a number of compatibility fixes so that ESPEI can continue to work with the fully SymEngine-based pycalphad. It goes further to eliminate SymPy as a dependency entirely by replacing all SymPy based objects with SymEngine equivalents. The test suite passes locally when used with the above pycalphad PR. There is a slight performance difference: roughly 25 seconds on this PR, versus 50 seconds running ESPEI master and pycalphad develop. I expect this difference to be more discernible in more complex cases, especially with regard to the cold start time.
As with pycalphad, there are no direct changes to user-facing APIs here, but direct manipulation of SymEngine objects will have different semantics, so code that isn't covered by the suite may have breakages. We'll need to "kick the tires" here to convince ourselves that we're getting deterministic and numerically correct results.
Note: I temporarily modified the 'pycalphad develop' test to use a commit from pycalphad/pycalphad#376 for demonstration purposes