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Core: improve config loading (in particular IO_System_From_Config) #572

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GPMueller opened this issue Jul 26, 2020 · 1 comment
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@GPMueller
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GPMueller commented Jul 26, 2020

The IO_System_From_Config API function should be improved by either logging cases that are not supported or by adding support for them:

  • if (chain->images[i]->nos != system->nos) return 0; should change the geometry for the chain or log that it cannot be changed for a single system
  • if (chain->images[i]->hamiltonian->Name() != system->hamiltonian->Name()) return 0; should change the Hamiltonian of the chain or log that it cannot be changed for an individual image

Note: the chain should probably not be changed by IO_System_From_Config. Instead, one could add IO_Chain_From_Config.

@GPMueller
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As noted in #528, it would make sense to allow the user to specify whether the geometry should potentially be updated when reading images/chains.

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