-
Notifications
You must be signed in to change notification settings - Fork 46
New issue
Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.
By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.
Already on GitHub? Sign in to your account
Janitoring todo list before 1.0.0 #204
Labels
API breaking
Should be done first to stabilize API
Milestone
Comments
24 tasks
This was referenced Jun 21, 2024
This was referenced Jun 27, 2024
Merged
This was referenced Jul 5, 2024
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
I'll keep a list of minor cleanups that should be done. It is easier to carry these out when all PRs are merged because these cleanups touch many parts of the code, easily causing merge conflicts:
__all__
lists into tuples. See Make __all__ immutable #354str(...)
calls from unit tests related to paths obtained withimportlib.resources.as_file
. IOData can work without this conversion. Type hints iniodata.api
should be updated to also acceptpathlib.Path
instances.encoding
argument to user functions iniodata.api
assert
statements in non-test code by proper warnings (or errors) Replace asserts by errors or warnings #365json.py
module toqcscheme.py
and remove the"*.json"
fromPATTERNS
, so that one has to specify the format explicitly inload_one
anddump_one
. This is a more sensible default because there are multiple JSON formats we could support. See e.g. Support for NOMAD JSON? #223 Also ASE has its own JSON schema and there is also the CJSON format. See Rename json to json_qcschema #360# pylint: disable=
scopes. I noticed I've been placing them incorrectly, see e.g. this fix: 7ea9300dump_one
functionality, it is best to have a comprehensive implementation ofcheck_load_dump_consistency
function iniodata/test/common.py
module, so that all formats use the same function in testing load (fmt1), dump(fmt2), load(fmt2), and compare two loadedIOData
(fmt1 and fmt2 can be the same or different).np.float
byfloat
. The former is being deprecated.atffparams['charges']
toatffparams['atcharges']
extra
,atffparams
andfields
(from the input writer) can be promoted to proper IOData attributes or properties.main
andgh-pages
are the only two that should be kept. It would be good to protect the repo against accidental pushing of other branches.The text was updated successfully, but these errors were encountered: