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Set up compute layer for density#73

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mattwthompson merged 6 commits into
mainfrom
compute-density-config
Jul 21, 2026
Merged

Set up compute layer for density#73
mattwthompson merged 6 commits into
mainfrom
compute-density-config

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@mattwthompson

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This is part of a larger effort, but the scope here is trying to define precisely what we want the user to be able to control when. This is analogous to what happens under the hood in Evaluator when we do

from openff.evaluator.properties import Density

density_schema = Density.default_simulation_schema(n_molecules=256)

I don't currently care much if this lives in the same class as storing the ThermoML data; to me, it makes more sense to separate out targets (parsing data, defining thermodynamic state, etc.) from how to compute/estimate them (system- and simulation-specific details)

@mattwthompson mattwthompson linked an issue Apr 16, 2026 that may be closed by this pull request
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Codecov Report

✅ All modified and coverable lines are covered by tests.
✅ Project coverage is 75.57%. Comparing base (8675326) to head (9538f6f).

Additional details and impacted files
@@           Coverage Diff           @@
##             main      #73   +/-   ##
=======================================
  Coverage   75.57%   75.57%           
=======================================
  Files          10       10           
  Lines        1265     1265           
=======================================
  Hits          956      956           
  Misses        309      309           

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@mattwthompson mattwthompson changed the title Draft config for computing density Set up compute layer for dimsim Apr 23, 2026
@mattwthompson mattwthompson changed the title Set up compute layer for dimsim Set up compute layer for density Apr 23, 2026
@mattwthompson
mattwthompson merged commit 5e2a157 into main Jul 21, 2026
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Create compute config for estimating density

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