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Fully incorporate new mixing scheme into the ThermoBuilder #467

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merged 9 commits into from
Jul 21, 2022

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munrojm
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@munrojm munrojm commented Jul 21, 2022

  • Entry IDs have been altered by adding on the entry run type (i.e. "mp-149" -> "mp-149-R2SCAN")
  • Material IDs are now stored in the data field of each computed entry alongside the task_id
  • New scheme to mix GGA, GGA+U, and R2SCAN calculations is now properly working in the thermo builder
  • Stored phase diagrams from the thermo builder now have ALL of the entries, not just those on the hull

@munrojm munrojm changed the title Fully incorporates new mixing scheme into the ThermoBuilder Fully incorporate new mixing scheme into the ThermoBuilder Jul 21, 2022
@rkingsbury
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Woohoo! Exciting to see, Jason! Thanks for the work on this and let me know if any questions come up.

@munrojm
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munrojm commented Jul 21, 2022

Woohoo! Exciting to see, Jason! Thanks for the work on this and let me know if any questions come up.

Thanks @rkingsbury! Sounds good.

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codecov-commenter commented Jul 21, 2022

Codecov Report

Merging #467 (768599f) into main (6a77ef2) will increase coverage by 0.00%.
The diff coverage is 89.65%.

@@           Coverage Diff           @@
##             main     #467   +/-   ##
=======================================
  Coverage   97.62%   97.63%           
=======================================
  Files         115      115           
  Lines       23889    23901   +12     
=======================================
+ Hits        23321    23335   +14     
+ Misses        568      566    -2     
Impacted Files Coverage Δ
emmet-core/emmet/core/vasp/material.py 96.42% <75.00%> (+0.04%) ⬆️
emmet-core/emmet/core/thermo.py 96.00% <92.00%> (+3.81%) ⬆️

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@munrojm munrojm merged commit 7750d1c into main Jul 21, 2022
@munrojm munrojm deleted the bugfix/unique_entry_ids branch August 18, 2022 22:19
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3 participants