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MolSSI / QCEngine

Quantum chemistry program executor and IO standardizer (QCSchema).
https://molssi.github.io/QCEngine/
BSD 3-Clause "New" or "Revised" License
162 stars 78 forks source link

Allow specifying task config via environment and CLI #400

Closed bennybp closed 11 months ago

bennybp commented 1 year ago

Description

This allows for setting the task config (number of nodes, memory, etc) via the CLI and by environment variables.

(I am looking to run more via the CLI than the python interface, for various reasons.)

Changelog description

Task configuration can now be set via CLI and environment variables

Status

codecov[bot] commented 1 year ago

Codecov Report

Merging #400 (493a852) into master (d18cfda) will increase coverage by 0.03%. The diff coverage is 96.77%.

Additional details and impacted files