Keeping additional files before folder cleanup

[ffmulks]

Hi there,

long time no see. I am trying to keep additional files related to the electron density during single point calcs, i.e. .gbw and .cube files.

Is there any available functionality to mark additional files as desired output or a way to pause autodE when the single point is done to allow some python OS magic to move files around before cleanup?

Thank you!

[t-young31]

Hey @ffmulks – hope things are good with you.

Annoyingly it's not configurable, but is set

autodE/autode/wrappers/ORCA.py

Line 223 in 1075b84

kept_file_exts=(".out", ".hess", ".xyz", ".inp", ".pc"),

Should be simple – will make a PR this weekend 👍🏼

[t-young31]

will be enabled in v1.4.2 with #323. Example:

import autode as ade
ade.Config.ORCA.copied_output_exts += [".gbw"]

h2o = ade.Molecule(smiles="O")
h2o.single_point(method=ade.methods.ORCA())

[ffmulks]

Super, thank you!

…

On 25 Feb 2024, 17:08 +0100, Tom Young ***@***.***>, wrote: will be enabled in v1.4.2 with #323. Example: import autode as ade ade.Config.ORCA.copied_output_exts += [".gbw"] h2o = ade.Molecule(smiles="O") h2o.single_point(method=ade.methods.ORCA()) — Reply to this email directly, view it on GitHub, or unsubscribe. You are receiving this because you were mentioned.Message ID: ***@***.***>

[ffmulks]

Took me shockingly long the get the integration into our interface done (we are going full circle and run a CLI). Tested, works well. Thanks a lot!