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Add typer #51

Merged
merged 8 commits into from
Mar 5, 2024
Merged

Add typer #51

merged 8 commits into from
Mar 5, 2024

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ElliottKasoar
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Resolves #39

Opened as new PR, since the old one was behaving strangely.

Adds CLI commands for single point calculations.

Includes a dummy command so that it runs via janus singlepoint rather than just janus.

For reference, this doesn't intend to:

  • Add logging
  • Write output of single point calculations
  • Add geometry optimization CLI command

These will be added (via the CLI and otherwise) in future PRs.

@ElliottKasoar ElliottKasoar added enhancement New/improved feature or request janus labels Mar 1, 2024
@ElliottKasoar ElliottKasoar self-assigned this Mar 1, 2024
This was referenced Mar 4, 2024
@alinelena alinelena merged commit 4331cf2 into stfc:main Mar 5, 2024
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@ElliottKasoar ElliottKasoar deleted the add-typer branch March 5, 2024 17:55
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Add typer for CLI
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