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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:
Remove all str(...) calls from unit tests related to paths obtained with importlib.resources.as_file. IOData can work without this conversion. Type hints in iodata.api should be updated to also accept pathlib.Path instances.
Start testing on Python 3.13 (wait for numpy and scipy wheels)
Add encoding argument to user functions in iodata.api
API fix: rename json.py module to qcscheme.py and remove the "*.json" from PATTERNS, so that one has to specify the format explicitly in load_one and dump_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
Check # pylint: disable= scopes. I noticed I've been placing them incorrectly, see e.g. this fix: 7ea9300
As we are supporting more dump_one functionality, it is best to have a comprehensive implementation of check_load_dump_consistency function in iodata/test/common.py module, so that all formats use the same function in testing load (fmt1), dump(fmt2), load(fmt2), and compare two loaded IOData (fmt1 and fmt2 can be the same or different).
Remove untested conventions from file formats
Prepend an underscore to (obviously) local functions in the formats modules.
Fix all errors and warnings in the sphinx documentation build
Go through the code coverage. We should have 100% covarage in the unit tests. (If not, some tests are not working.) Also in the main code there may be opportunities to add tests.
Replace np.float by float. The former is being deprecated.
Catch or fix all warnings generated in unit tests.
Rename constants in utils.periodic (and potentially elsewhere) to uppercase.
Rename atffparams['charges'] to atffparams['atcharges']
Discuss which often-used fields in extra, atffparams and fields (from the input writer) can be promoted to proper IOData attributes or properties.
Remove unused branches on the main repo. main and gh-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:
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: