stfc / aiida-mlip / 12089781033

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Add generic high throughput calculations (#169)

* added hts wc, need to fix pre-commits

* ht workflow submit only

* hts run without making a wc

* trying some stuff

* workgraph

* some mods to workchain + some files to delete later

* working workgraph+ submission

* workchain works, test fail cause of submit

* small fixes

* remove generated things from docs to see if it works

* fix docs?

* Apply ruff fixes

* Update for ruff and remove screening refs

* Update aiida workgraph

* Bump janus version

* Generalise ht workgraph

* Test ht workgraph

* Update example ht submit

* Revert unused changes

* Fix workgraph tests

* Add check for missing files

* Add test for invalid struct dir

* Add high throughput calc tutorial

* Apply suggestions from code review

* Update pyproject.toml

* Update docstrings

* Apply suggestions from code review

Co-authored-by: Jacob Wilkins <46597752+oerc0122@users.noreply.github.com>

* Allow strings and AiiDA strings for path

* Print folder for FileNotFoundError

* Rename workgraph builder

* Allow non-recursive folder search

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Co-authored-by: federica <federicazanca8@gmail.com>
Co-authored-by: federicazanca <federicazanca*@gmail.com>
Co-authored-by: Jacob Wilkins <46597752+oerc0122@users.noreply.github.com>

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