Give Thermo total_* accessors default units - #95
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energy/enthalpy/Gibbs default to 'H' (Hartree); entropy and heat capacity to 'cal/(mol*K)'. This makes the no-argument form work, fixing the README example that called thermo.total_gibbs_free_energy() with no unit. Closes #94
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The
total_*accessors required an explicitunit, so the README'sthermo.total_gibbs_free_energy()(no argument) raisedTypeError.Add sensible defaults:
total_energy/total_enthalpy/total_gibbs_free_energydefault to"H"(Hartree);total_entropy/total_heat_capacityto"cal/(mol*K)". Existing explicit-unit calls are unaffected; the README example now works as written.Tested (no-arg equals explicit default). Full patch coverage.
Closes #94