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feat: implement TinkerEngine.hessian() via testhess

enhancement

Status: Open.

#142 In ericchansen/q2mm;

· ericchansen opened on Mar 23, 2026

refactor: Explicit unit system with type-safe conversions

Status: Open.

#137 In ericchansen/q2mm;

· ericchansen opened on Mar 23, 2026

refactor: Decompose ObjectiveFunction into per-data-type evaluators

Status: Open.

#136 In ericchansen/q2mm;

· ericchansen opened on Mar 23, 2026

ci: Auto-rebuilding containers with tiered test execution

Status: Open.

#138 In ericchansen/q2mm;

· ericchansen opened on Mar 23, 2026

refactor: Make ForceField immutable in the optimizer hot loop

Status: Open.

#132 In ericchansen/q2mm;

· ericchansen opened on Mar 23, 2026

test: Integrate benchmarks into pytest with pytest-benchmark

Status: Open.

#133 In ericchansen/q2mm;

· ericchansen opened on Mar 23, 2026

feat: Reference data YAML schema as first-class file format

enhancement

Status: Open.

#130 In ericchansen/q2mm;

· ericchansen opened on Mar 23, 2026

feat: consider supporting raw Hessian elements as training data

enhancement

Status: Open.

#124 In ericchansen/q2mm;

· ericchansen opened on Mar 23, 2026

docs: improve mermaid diagram alignment and consistency

enhancement

Status: Open.

#123 In ericchansen/q2mm;

· ericchansen opened on Mar 23, 2026

feat(diagnostics): reference data analysis tools for Hessians and eigenmatrices

enhancement

Status: Open.

#122 In ericchansen/q2mm;

· ericchansen opened on Mar 23, 2026

feat(benchmarks): include JAX MM engine in benchmark suite

enhancement

Status: Open.

#121 In ericchansen/q2mm;

· ericchansen opened on Mar 23, 2026

feat(openmm): Add Urey-Bradley term support (CHARMM)

enhancement

Status: Open.

#116 In ericchansen/q2mm;

· ericchansen opened on Mar 23, 2026