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Fully incorporate new mixing scheme into the ThermoBuilder
#467
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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
ThermoBuilder
ThermoBuilder
Woohoo! Exciting to see, Jason! Thanks for the work on this and let me know if any questions come up. |
Thanks @rkingsbury! Sounds good. |
Codecov Report
@@ Coverage Diff @@
## main #467 +/- ##
=======================================
Coverage 97.62% 97.63%
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Files 115 115
Lines 23889 23901 +12
=======================================
+ Hits 23321 23335 +14
+ Misses 568 566 -2
Continue to review full report at Codecov.
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