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

ENH: Add reference data reading/writing to TDB parser #240

Merged
merged 2 commits into from Sep 20, 2019

Conversation

@bocklund
Copy link
Collaborator

bocklund commented Sep 18, 2019

Adds a refstate attribute to the Database object, which holds information about the reference phase, mass, H298 and S298.

Supports reading and writing these values.

@bocklund bocklund requested a review from richardotis Sep 18, 2019
@richardotis

This comment has been minimized.

Copy link
Collaborator

richardotis commented Sep 18, 2019

How does this interact with pycalphad's reference state support?

@bocklund

This comment has been minimized.

Copy link
Collaborator Author

bocklund commented Sep 18, 2019

Right now it doesn't interact at all within pycalphad. What this can enable is knowing what to set the reference state to if you want formation energies:

ref_state = ReferenceState(el, dbf.refstates[el]['phase'])

@bocklund

This comment has been minimized.

Copy link
Collaborator Author

bocklund commented Sep 18, 2019

There may be corner cases with that simplification that don't make sense, for example an order-disorder model where the pure element endmember has an ordered contribution or the case where the database is something like:

ELEMENT Ni FCC_A1 0.0 0.0 0.0 !

PHASE % A1 1 1 !

I haven't seen such a database in the wild, but it's technically possible.

@bocklund bocklund merged commit 8e4a15e into develop Sep 20, 2019
2 of 5 checks passed
2 of 5 checks passed
continuous-integration/travis-ci/pr The Travis CI build failed
Details
continuous-integration/travis-ci/push The Travis CI build failed
Details
coverage/coveralls Coverage decreased (-0.02%) to 85.925%
Details
continuous-integration/appveyor/branch AppVeyor build succeeded
Details
continuous-integration/appveyor/pr AppVeyor build succeeded
Details
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Projects
None yet
2 participants
You can’t perform that action at this time.