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Pull requests: MolSSI/QCElemental

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Pull requests list

adapt for numpy v2
#338 by loriab was merged Jun 21, 2024 Loading…
4 tasks done
1
Use newer pint version for Python >=3.9
#335 by TyBalduf was merged Feb 29, 2024 Loading…
2 tasks
3
DOC: Cleanup typo
#331 by HaoZeke was merged Nov 13, 2023 Loading…
2 tasks done
2
further which patching for py312
#329 by loriab was merged Oct 26, 2023 Loading…
2 tasks done
1
windows & poetry?
#328 by loriab was merged Oct 24, 2023 Loading…
4 tasks done
2
changelog and py312
#327 by loriab was merged Oct 20, 2023 Loading…
5 tasks done
1
Add eigenvalues_and_occupations to wavefunction protocols
#326 by bennybp was merged Sep 29, 2023 Loading…
2 tasks done
2
Fix floating-point bug in compute_angle
#325 by philipmnel was merged Sep 20, 2023 Loading…
1 of 2 tasks
2
pyenv which hint
#322 by loriab was merged Oct 20, 2023 Loading…
2 tasks done
6
reset black to 2022
#320 by loriab was merged Sep 29, 2023 Loading…
2 tasks
1
Don't change global state when hashing molecule
#315 by awvwgk was merged Sep 29, 2023 Loading…
2 tasks done
4
Use Pydantic v1 API even with pydantic v2
#314 by Lnaden was merged Jul 31, 2023 Loading…
2 tasks
8
Update docs location
#311 by loriab was merged Jul 31, 2023 Loading…
2 tasks done
5
Modernize DevOps Tooling
#310 by coltonbh was merged Apr 27, 2023 Loading…
30
Feature devops moderization
#309 by coltonbh was closed Mar 28, 2023 Loading…
2 tasks
1
Fix CI Pipelines. Drop Python3.6. Bring CI pipelines into harmony with local dev experience. Lint and format entire code base. Accelerate CI pipelines. Update setup.py to correctly define extras packages.
#308 by coltonbh was merged Mar 27, 2023 Loading…
14
Make sure extras is initialized as dict for Molecule
#305 by awvwgk was merged May 2, 2023 Loading…
2 tasks done
1
@coltonbh
2
Add CodeQL workflow for GitHub code scanning
#300 by lgtm-com bot was merged Aug 8, 2023 Loading…
3
update after pint v0.20 rearrangement
#297 by loriab was merged Oct 31, 2022 Loading…
2 tasks done
2
Update for Pint 0.20 API breaks
#296 by mattwthompson was closed Oct 31, 2022 Loading…
2 tasks done
1
v0.25 changelog
#292 by loriab was merged Jun 13, 2022 Loading…
2 tasks done
1
undo overzealous autodocs removal
#290 by loriab was merged Jun 9, 2022 Loading…
2 tasks done
3
Pydanticdocs Documentation Unclear or incorrect documentation
#289 by loriab was merged Jun 7, 2022 Loading…
7 tasks done
17
Feature normalize and standardize objects
#287 by coltonbh was merged Jul 21, 2022 Loading…
1
14
fix circular import in docs
#286 by loriab was merged Mar 24, 2022 Loading…
7 tasks done
2
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