Initial Jobs scripts

[soge8904]

Jobs.py uses Custodian's Job class and should be stored there when ready. It takes a .in file and runs the jdftx calculation using a command (Docker command is used atm) and outputs an out file and any requested output. Example and testing are in sample-move-later folder.

Summary

Include a summary of major changes in bullet points:

• Feature 1
• Fix 1

Additional dependencies introduced (if any)

• List all new dependencies needed and justify why. While adding dependencies that bring
  significantly useful functionality is perfectly fine, adding ones that add trivial
  functionality, e.g., to use one single easily implementable function, is frowned upon.
  Justify why that dependency is needed. Especially frowned upon are circular dependencies.

TODO (if any)

If this is a work-in-progress, write something about what else needs to be done.

• Feature 1 supports A, but not B.

Checklist

Work-in-progress pull requests are encouraged, but please put [WIP] in the pull request
title.

Before a pull request can be merged, the following items must be checked:

• Code is in the standard Python style.
  The easiest way to handle this is to run the following in the correct sequence on
  your local machine. Start with running ruff and ruff format on your new code. This will
  automatically reformat your code to PEP8 conventions and fix many linting issues.
• Doc strings have been added in the Numpy docstring format.
  Run ruff on your code.
• Type annotations are highly encouraged. Run mypy to
  type check your code.
• Tests have been added for any new functionality or bug fixes.
• All linting and tests pass.

Note that the CI system will run all the above checks. But it will be much more
efficient if you already fix most errors prior to submitting the PR. It is highly
recommended that you use the pre-commit hook provided in the repository. Simply run
pre-commit install and a check will be run prior to allowing commits.

[cote3804]

Want ability to run JDFTx with command line call to installed version eventually