You signed in with another tab or window. Reload to refresh your session.You signed out in another tab or window. Reload to refresh your session.You switched accounts on another tab or window. Reload to refresh your session.Dismiss alert
architecture: mace_mp
calc_kwargs: !!python/object:janus_core.cli.TyperDict
value:
model: small
device: cpu
log_file: !!python/object/apply:pathlib.PosixPath
- singlepoint.log
out_file: !!python/object/apply:pathlib.PosixPath
- NaCl-results.xyz
properties:
- energy
read_kwargs: !!python/object:janus_core.cli.TyperDict
value:
index: ':'
struct_path: !!python/object/apply:pathlib.PosixPath
- tests
- data
- benzene-traj.xyz
summary: !!python/object/apply:pathlib.PosixPath
- singlepoint_summary.yml
write_kwargs: null
The form of the paths isn't the nicest, but arguably this is a better (and much simpler to implement) summary, while things that require more processing e.g. start/end time, atomic structure details etc. could be added (or are already included) in the Python logging.
Probably not an priority immediate priority, but something to consider.
The text was updated successfully, but these errors were encountered:
If we do want to use the dump, we need to deal with loading the Paths correctly, so the config can directly be reused.
A few options:
The simple alternative is to change the options to strings, since we don't actually use any of the advantages of paths at the moment (e.g. validation), but it's nice to have the option e.g. we probably should check the structure path exists (it'll still throw the same error, but typer might handle it more nicely)
I was initially thinking this may also be reason to try ruamel, but pyyaml is also an aiida-core dependency, so I think it's best to stick with it
The configs are still technically loadable, but not using the safe loader, so probably not the best idea to swap this out
Probably the nicest solution is we can do something similar how we changed the loader in Allow hyphens in Yaml configuration files #113 and swap out the default yaml dumper for one that uses the Path->str function that we already have
typer-config, which will be added in #100, includes options to dump the merged config, e.g.:
The form of the paths isn't the nicest, but arguably this is a better (and much simpler to implement) summary, while things that require more processing e.g. start/end time, atomic structure details etc. could be added (or are already included) in the Python logging.
Probably not an priority immediate priority, but something to consider.
The text was updated successfully, but these errors were encountered: