EPSR Prune AtomTypes mk2#1684
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…er master Dissolve AtomTypes.
rprospero
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Danbr4d
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Works for the simpler simulations, but still getting a crash on the Multi-comp.
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This PR supersedes #931, and modifies the EPSR module to only attempt to generate potentials for atom types present in the
Configurationtargeted by the module's reference datasets, rather than doing it for every defined atom type inCoreData.The original emphasis of this work was to circumvent crashes when unused atom types were present, but since we now prune these before starting the simulation this should no longer be relevant. A much more relevant, current focus is the hope that this will address crashes when legitimately running multi-configuration simulations where atom types are not guaranteed to be present in all
Configurations all of the time.