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Use the JCPDS thermal equation of state - #984

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saransh13 merged 1 commit into
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thermal-eos-jcpds-convention
Oct 3, 2026
Merged

saransh13 merged 1 commit into
masterfrom
thermal-eos-jcpds-convention

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@psavery

@psavery psavery commented Oct 2, 2026

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Overview

Evaluate the isotherm at the room-temperature volume and add the thermal pressure alpha_T K_T (T - 298), as JCPDS files and Dioptas do, so JCPDS parameters are used directly. States outside the range of the equation of state now raise an error instead of returning v0.

Affected Workflows

Core, but only those who use JCPDS, which is largely limited to HED.

Evaluate the isotherm at the room-temperature volume and add the
thermal pressure alpha_T K_T (T - 298), as JCPDS files and Dioptas do,
so JCPDS parameters are used directly. States outside the range of the
equation of state now raise an error instead of returning v0.

Signed-off-by: Patrick Avery <patrick.avery@kitware.com>
@psavery
psavery requested a review from saransh13 October 2, 2026 20:56
@codecov

codecov Bot commented Oct 2, 2026

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Codecov Report

❌ Patch coverage is 80.00000% with 4 lines in your changes missing coverage. Please review.
✅ Project coverage is 75.35%. Comparing base (2b9bfdd) to head (4b3772d).
⚠️ Report is 2 commits behind head on master.

Files with missing lines Patch % Lines
hexrd/core/material/material.py 78.94% 4 Missing ⚠️
Additional details and impacted files
@@            Coverage Diff             @@
##           master     #984      +/-   ##
==========================================
+ Coverage   74.72%   75.35%   +0.63%     
==========================================
  Files         148      148              
  Lines       22882    22886       +4     
==========================================
+ Hits        17098    17246     +148     
+ Misses       5784     5640     -144     

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@saransh13 saransh13 left a comment

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lgtm

@saransh13
saransh13 merged commit 165b074 into master Oct 3, 2026
20 of 22 checks passed
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2 participants