update conf.py - #2
Merged
Merged
Conversation
srmnitc
added a commit
to thermoatoms/calphy
that referenced
this pull request
Jul 20, 2026
…n pycalphad to_tdb now writes the build_calphad_surface 6-term L_k(T) polynomials verbatim for full-range phases (L_temperature_form='poly6', default), so the TDB free energy is identical to calphy's CALPHAD surface and a pycalphad binplot matches calculate(calphad_surface=True) inside the validity range. The legacy ridge-regularised a+bT refit stays available as 'linear' (it drifted up to ~20 meV/atom and narrowed the melting lens). Limited-range ordered phases get a reworked bounded fit: - fit against dense pseudo-data from the per-T polynomial fits (get_phase_free_energy) instead of the raw composition points, which keeps the well-minimum location faithful near the dome top - RK order auto-selected (3-6) by matching the dissolution temperature - 3-term L(T) = a + b*T + c*T*lnT - convexity constraint inside the data window (no W-shaped wells / spurious ICAMS#2 composition sets) - G >= G_host + 1 meV outside the window, with constraint points clustered toward the pure endpoints - weak scaled ridge (1e-8) to suppress huge cancelling L magnitudes that dipped below the host between constraint samples from_tdb parses the new output unchanged; metadata records the L form and per-phase fit settings. Validated on CuAu LDA/GGA/rSCAN MD data: dissolution temperatures within ~5 K of the data, melting lens exact.
This file contains hidden or 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
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
1 participant
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Outdated suggestions cannot be applied.This suggestion has been applied or marked resolved.Suggestions cannot be applied from pending reviews.Suggestions cannot be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.
No description provided.