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This PR adds support for basic diagnostic logging using loguru. This will make it much easier for users of the
sander
interface to track down errors, since the current exceptions are cryptically hidden in theorc_job.dat
file generated bysander
itself. By default, we now send diagnostic logs tosys.stderr
. These can, instead, be sent to file by using the--log-file
orEMLE_LOG_FILE
option. For performance reasons we currently only log errors, but provide support for setting the log level via--log-level
orEMLE_LOG_LEVEL
, i.e. we can add other messages in future. The existing energy file is now specified using--energy-file
orEMLE_ENERGY_FILE
. The frequency at which energies are recorded is now controlled via--energy-frequency
orEMLE_ENERGY_FREQUENCY
. The default is now set to zero, which indicates that energies shouldn't be written, i.e. the user needs to explicitly turn energy logging on.