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bugSomething isn't workingSomething isn't workinggeo-optGeometry optimizationGeometry optimizationmdMolecular dynamicsMolecular dynamics
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while looking for possible reasons for slow FIRE convergence reported by @AdeeshKolluru, i noticed a handful of places where the virial appears to be incorrectly calculated in both integrators.py and optimizers.py:
stress and pressure both have units of force per area so need to be added first before multiplying with volume to get an energy. @abhijeetgangan this should be -volumes * (stress + pressure), no?
here it should be -volumes * (state.stress + pressure_tensor)
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bugSomething isn't workingSomething isn't workinggeo-optGeometry optimizationGeometry optimizationmdMolecular dynamicsMolecular dynamics