This was originally started as a project to incorporate fhi-aims into
jobflow as a part of the NOMAD-CoE, working with @davidwaroquiers and
@ansobolev. Originally we did not know if this could be incorporated into
atomate2, which is why we had a seperate repository, but the structure and
administrative approval were recently granted.

Minor things came up from the migration:
1) Remove all atomate2_temp from out.json files
2) Compare files function now in tests.aims not tests
3) Make all socket tests skippable because they require
   an aims binary to run

imports should now be fixed

As mentioned by @JaGeo

Fix all of the linter errors I missed using flake8 over
ruff and mpypy

Also fixed spelling errors

Fixes python3.9 typing error as X | Y is for python3.10

Co-authored-by: J. George <JaGeo@users.noreply.github.com>

Left to do:
1) ForceField phonon flow
2) overall documentation checks

Use the common one as the Base

Everything should be up to date now

Checked the diff between this an main and they should now be consistent

1) Missed one Optional typing
2) I set the factor for forcefields to the same as VASP as that was
the code that was passed to the schema earlier

Uses the latest gitlab version as we wait for the new release

1) conftest for aims checks if addoption is possible, and if not then always mocks aims
2) parsers constraint tests were incorrectly modified during fixing linting errors
3) prev_dir host split is now working correctly in convergence tests
4) Correct pydantic errors in AimsOutput
5) Aims files error fix

Following @utf's suggestion to match the magnetisim workflow
This works for aims, but VASP and forcefields I have enviornment errors
pushing to test

The output should only be converted if it is a MSONableAtoms object
not a Structure object

Will convert to ASE 3.23 when it finally is made

1) Reset prev_dir to bulk.output.dirname
2) Remove comment in get_factor

@ansobolev Can you also check to make sure you agree

So it installs for the tests

1) Phonon flow after bulk only convert structure if code==aims
2) forcefields code is now forcefields
3) remove print lines

Minor documentation and typing changes

Be consistent with other codes

An extranous test was copied over

1) previous structure -> atoms: .MSONableAtoms
2) structure: Molecule | Structure

Make it consistent with all codes that .structure implies pymatgen structures

Locally everything passes, not sure what the error is about

…nto atomate2-aims

1) Add Optional tag for Optional fields
2) Correct schema json in aims phonon tests

Skipped during execution in tests, but they should still be consistent

Saw this in the change log for v0.0.11 and made the modifications
to the aims interface

This way dependency bot can be used

1) Don't copy output files by default from prev_dir
2) Don't read in properties by default from prev_dir

remove copying all outputs by default

Standardize with the other tests

1) Use gzip on all test_data files
2) Adjust test readers to work on teh compressed files
3) Adujust parsers to read gz output files

…tomate2-aims

Not sure where these came from

I missed one inconsistent call in my previous search

Remove ASE default environment variable

Don't copy files just read existing ones

The fixes for the test-gzipped files now means this is no longer
problematic

MSONableAtoms objects should be called atoms not structure

1) The vasp.flows.phonons and forcefields.flows.phonons make funtion not needed
2) Correct typing/annotations linting issues

Soemthing in the merge switched the needed behavior

# Conflicts:
#	src/atomate2/aims/flows/gw.py

Be consistent with the new main branch changes

1) Make the `light` files copies not links
2) All `species_dir` that with not sub path are now looking for light
3 Removes all species files not in `light` or `tight`

1) Create `aims.jobs.convergence` and `aims.flows.convergence`
2) Move `convergence_iteration` and `update_convergence_file` to `aims.jobs.convergence`
3) Move `ConvergenceMaker` to `aims.flows.convergence`
4) Allow `ConvergenceMaker` to accept pytmatgen input structures

ConvergenceMaker now does this in the `make` function

This is no longer a flow, so it should be in jobs

# Conflicts:
#	src/atomate2/aims/flows/convergence.py

Changes as requesteed

Remove use of ASE_AIMS_COMMAND in the doc strings

…tomate2-aims

Add requested volume relaxation

Co-authored-by: J. George <JaGeo@users.noreply.github.com>

Remove the circular depedency

pulling from tests.aims no longer works I'll try to come up with a
better solution

I just noticed the chaing in directory names

Still in tests will remove that next

Still need to check if they pass

…nto atomate2-aims

…tomate2-aims

Use the updated parameters not original one when building the input
sets

Fix the updated socket runner

In some versions it prints -0.0000 instead of 0.0000

no longer used