@federicazanca noted that train.py in helpers doesn't exactly fit with other files in the directory, e.g. utils.py or janus_types.py, which are used more as developer tools.
I originally placed train.py here because it seems closest to mlip_calculators.py, as opposed to single point calculations etc. in the calculations directory, but perhaps a third alternative for user-facing modules such as train.py and (to a lesser extent) mlip_calculators.py would be more appropriate?
alinelena
commented
4 months ago
@federicazanca noted that train.py in helpers doesn't exactly fit with other files in the directory, e.g. utils.py or janus_types.py, which are used more as developer tools.
I originally placed train.py here because it seems closest to mlip_calculators.py, as opposed to single point calculations etc. in the calculations directory, but perhaps a third alternative for user-facing modules such as train.py and (to a lesser extent) mlip_calculators.py would be more appropriate?