MolSSI / QCEngine

Quantum chemistry program executor and IO standardizer (QCSchema).

https://molssi.github.io/QCEngine/

BSD 3-Clause "New" or "Revised" License

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Updated docstrings and function annotations for compute and compute_procedure #350

Closed coltonbh closed 2 years ago

coltonbh commented 2 years ago

Description

closes #348

Still waiting on comment re: updating local_config -> task_config but wanted to provide these updates before I forgot.

Changelog description

Updated docstrings and function annotations for compute and compute_procedure. Renamed kwarg local_config -> task_config to more clearly express that passed options become a TaskConfig argument.

Status

[x ] Code base linted
[ x] Ready to go

codecov[bot] commented 2 years ago

Codecov Report

Merging #350 (41b295b) into master (dafd974) will decrease coverage by 0.05%. The diff coverage is 100.00%.

:exclamation: Current head 41b295b differs from pull request most recent head cf38c1f. Consider uploading reports for the commit cf38c1f to get more accurate results

coltonbh commented 2 years ago

I realized the local_config nomenclature goes one layer deeper into the get_config function. I updated these functions calls. I'm treating get_config as a more internal function and just updating it's signature and internal package calls of the function directly. Are we ok with this choice?

coltonbh commented 2 years ago

@loriab if this looks good to you I'll squash to create a single commit with a cohesive commit message. Any other changes needed let me know :)