theochem iodata issues - Githubissues

theochem / iodata

Python library for reading, writing, and converting computational chemistry file formats and generating input files.

https://iodata.readthedocs.io/

GNU Lesser General Public License v3.0

131 stars 46 forks source link

issues

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Add command-line option `--allow-changes` to `iodata-convert`

#374 tovrstra closed 2 months ago
5
Add prepare_segmented function

#373 tovrstra closed 2 months ago
5
Move convert functions to new convert module

#372 tovrstra closed 2 months ago
3
Convert Shell attributes to arrays

#371 tovrstra closed 2 months ago
3
Add support .fcidump extension

#370 tovrstra closed 2 months ago
3
Rename functions in `iodata.formats` submodules (?)

#369 tovrstra opened 2 months ago
0
Fix typecheck: TextIOBase instead of TextIO

#368 tovrstra closed 2 months ago
3
Runtime Type check bug in utils.py

#367 DanielCalero1 closed 2 months ago
6
JSON QCSchema update

#366 tovrstra opened 2 months ago
1
Replace asserts by errors or warnings

#365 tovrstra closed 2 months ago
4
Clarify physicists' versus chemists' notation conventions

#364 tovrstra closed 2 months ago
3
Make it possible to generate a PDF of the documentation

#363 tovrstra closed 2 months ago
3
fchk to FCIDUMP (with gbasis)

#362 paulandrewjohnson opened 2 months ago
5
Add codecov badge

#361 tovrstra closed 2 months ago
2
Rename json to json_qcschema

#360 tovrstra closed 2 months ago
8
Clarify the representation of (generalized) contractions in docstrings

#359 tovrstra closed 2 months ago
4
Convert README to Markdown

#358 tovrstra closed 3 months ago
2
Rename `nprim` to `nexp` where appropriate

#357 tovrstra closed 3 months ago
4
Do not use iodata as variable name

#356 tovrstra closed 3 months ago
2
Require optional arguments of iodata.api functions to be specified with keywords

#355 tovrstra closed 3 months ago
2
Make __all__ immutable

#354 tovrstra closed 3 months ago
2
Remove useless catch_warnings

#353 tovrstra closed 3 months ago
2
Complete prepare_dump API and apply to occs_aminusb + cleanups

#352 tovrstra closed 3 months ago
5
Split the getting started docs

#351 tovrstra closed 3 months ago
3
Test also on the soon-to-be-release python 3.13

#350 tovrstra closed 3 months ago
3
Further improve error and warning infrastructure

#349 tovrstra closed 3 months ago
3
Replace lit.error by raise LoadError

#348 tovrstra closed 3 months ago
3
Improve pyproject.toml

#347 tovrstra closed 3 months ago
2
Make it easier to cite the IOData paper

#346 tovrstra closed 3 months ago
4
Clean up exceptions and split FileFormatError in LoadError and DumpError

#345 tovrstra closed 3 months ago
3
Add light version of prepare_dump API

#344 tovrstra closed 3 months ago
4
Sync with minimal repo setup guide in .github

#343 tovrstra closed 3 months ago
3
Add edit page button and link to GitHub in docs

#342 tovrstra closed 3 months ago
5
Fix NumPy 2 compatibilty

#341 tovrstra closed 3 months ago
4
NumPy 2 compatibility

#340 tovrstra closed 3 months ago
0
Refer to central contributing guide and add code of conduct

#339 tovrstra closed 3 months ago
4
Disable deepsource coverage analysis

#338 tovrstra closed 3 months ago
3
Check required attributes before dumping to a file

#337 tovrstra closed 3 months ago
4
Increment oldest scipy version because 1.11.0 is yanked

#336 tovrstra closed 3 months ago
3
Record coverage for fast tests and analyze with deepsource and codecov

#335 tovrstra closed 3 months ago
3
Build documentation with the `--nitpicky` option

#334 tovrstra closed 3 months ago
3
Test documentation build in pull requests

#333 tovrstra closed 3 months ago
3
Update contributing guide

#332 tovrstra closed 3 months ago
3
Stricter testing

#331 tovrstra closed 3 months ago
5
GitHub action for docs

#330 tovrstra closed 3 months ago
6
Fix warning by using our factorial2 wrapper

#329 tovrstra closed 3 months ago
3
Include warning checks in molden unit test

#328 tovrstra closed 3 months ago
3
Fix warning due to line iterator __del__

#327 tovrstra closed 3 months ago
3
Capture warnings in JSON tests

#326 tovrstra closed 3 months ago
3
Update installation instructions

#325 tovrstra closed 3 months ago
3