Core: improve config loading (in particular `IO_System_From_Config`) - Githubissues

spirit-code / spirit

Atomistic Spin Simulation Framework

http://spirit-code.github.io

MIT License

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

Open GPMueller opened 3 years ago

GPMueller commented 3 years ago

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 commented 2 years ago

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.