102 add md calcjob

[federicazanca]

No description provided.

[ElliottKasoar]

Out of interest, are you able to run --help or something to list the options, and if so, if that affected by inheritance between the calculations, or is that side of things handled separately?

[ElliottKasoar]

Out of interest, are you able to run --help or something to list the options, and if so, if that affected by inheritance between the calculations, or is that side of things handled separately?

To clarify this a bit better, a few examples of shared arguments for typer are discussed here.

With janus, for example, if I defined the shared architecture option via the callback method proposed in the issue above, the option would be listed under janus --help, but not under janus singlepoint --help, which is not ideal.

Clearly the CLI is built quite differently with click, classes, etc. here, but I can imagine an issue that looks similar could occur - the help may not include inherited options.

It's probably fine, but it's something to check.

[federicazanca]

Some things to do still

• make some sort of results_dict
• README file/docs
• Maybe I need some tests for the base scripts I created
• check the --help thing Elliot said

But feel free to start commenting on the code as these thing won't modify (I think) what I've done so far

[ElliottKasoar]

Just a note that there will be minor changes to the janus CLI once stfc/janus-core#100 is merged to allow reading a config.

The currently linked janus-core will be fine, but if we updated that before merging this, we'd need to take it into account.

In most cases I changed the Python variables to match the CLI option names, so the CLI is largely unchanged, but there is at least one difference: --property -> --properties (since property is a Python keyword)

[ElliottKasoar]

Optional suggestion, but otherwise I think this looks good.

We'll revisit a lot of the option names, config etc. anyway at some point.