Use external Package for FHI-aims IO interface #4260
Conversation
consistent number of #
updating parsers
Move that to pyfhiaims
…into use-pyfhiaims-for-aims-io
restults seemed to have change, so fixing that
Add optional aims reqirement of pyfhiaims
Should skip aims test without the optional dependency
|
If the idea is to move FHI aims to a new external package, I think it should be done completely. Then there is no need for the unit tests to be done here. It can be done in the new package. We can also remove all the FHI related test files. |
|
Okay that is reasonable, I will move the tests there. |
Tests will be done in pyfhiaims as per @shyuep request
aims not apart of optional as it's not needed in tests
|
To clarify, @tpurcell90 does This allows independent maintenance while still retaining the I would be concerned if we remove the I/O wholesale that it might cause problems for others who depend on it. |
|
I can take a look at that. And implement it |
|
@mkhorton I added it as an add-on. Should I delete the files here to make it easier to maintain? |
|
Yes, pls delete the relevant packages here. |
remove copied files from the add on
…into use-pyfhiaims-for-aims-io
tpurcell90
changed the title
Summary
Major changes:
Todos
If this is work in progress, what else needs to be done?
Checklist
ruff.mypy.duecredit@due.dcitedecorators to reference relevant papers by DOI (example)Tip: Install
pre-commithooks to auto-check types and linting before every commit: