Custodian

One of the most distinct characteristics of this plugin is its ability to wrap VASP calculations in Custodian to enable error correction on the runtime level. To this end, calculators implemented by this plugin, in addition to the VASP code, accept a second, optional custodian code object under the inputs.custodian.code input. Similarly to the actual VASP code input, defined by the inputs.code option, additional settings for the Custodian code may be passed through the inputs.custodian.settings option to customize Custodian’s behavior. Possible settings that can be set for calculations employing the Custodian executable are documented in the Custodian settings section. Error handlers defining which errors are monitored and corrected can be defined for each calculation via the inputs.custodian.handlers input. The available set of error handlers that can be used with this plugin is documented in the handler section.

Warning

Note that all custodian inputs, i.e. custodian.code, custodian.settings and custodian.handlers are entirely optional and do not need to be specified. However, be advised that setting a custodian code via the custodian.code input without specifying any handler does not enable any error correction for the calculation! In that case custodian will simply run the VASP calculation with its default settings, ignoring any emerging errors.

• Custodian Settings
• Custodian Error Handlers