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Use thermo and energy errors in loss function - #209
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mattwthompson
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Oct 27, 2026
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| thermo_ff = load_tensor_force_field( | ||
| json.loads( | ||
| open( | ||
| f"examples/mvp/EPOCH_{epoch}/simulations/reference_force_fields/reference.json", | ||
| ).read() | ||
| ) | ||
| ) |
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The local variable name here is important - thermo_ff is the "global force field" associated with the thermo targets separately from current_ff
Codecov Report❌ Patch coverage is
Additional details and impacted files@@ Coverage Diff @@
## main #209 +/- ##
==========================================
+ Coverage 82.06% 82.36% +0.29%
==========================================
Files 59 58 -1
Lines 5313 5295 -18
==========================================
+ Hits 4360 4361 +1
+ Misses 953 934 -19 ☔ View full report in Codecov by Harness. 🚀 New features to boost your workflow:
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Co-authored-by: Lily Wang <31115101+lilyminium@users.noreply.github.com>
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Closes #208
Part of #148