Add Thermo.temperature_scan reusing one Hessian - #91
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Recompute the thermochemistry across a list of temperatures from a single DFTB+/Hessian run: temperature_scan reuses the same System (and this object's pressure/engine/quasi_rrho) and returns a run Thermo per temperature. run() does not mutate the system, so the reuse is safe. Closes #90
Codecov Report✅ All modified and coverable lines are covered by tests. Additional details and impacted files@@ Coverage Diff @@
## main #91 +/- ##
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+ Coverage 96.93% 96.94% +0.01%
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Files 28 28
Lines 1695 1702 +7
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+ Hits 1643 1650 +7
Misses 52 52
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The electronic energy, geometry and frequencies are temperature-independent, so a single (expensive) DFTB+/Hessian run can serve a whole temperature scan.
Thermo.temperature_scan(temperatures)rebuilds aThermoat each temperature, reusing the sameSystem(and this object's pressure/engine/quasi_rrho), runs it, and returns the list — leaving the original object unchanged. Safe becauserun()doesn't mutate the system (coord()returns a fresh array;_transform_unitsis disabled).Tested (reuse of the same System object, temperatures set, thermochemistry varies with T, empty list, negative-T raises). Docs + full patch coverage.
Closes #90