Commits

Commits on Jan 15, 2024

Merge branch 'MolSSI:master' into multiplicity
awvwgk
committedJan 15, 2024

Commits on Nov 13, 2023

DOC: Cleanup typo (MolSSI#331 )
HaoZeke
committedNov 13, 2023

Commits on Oct 26, 2023

v0.27.1 prep
loriab
committedOct 26, 2023
further which patching for py312 (MolSSI#329 )
loriab
committedOct 26, 2023

Commits on Oct 24, 2023

v0.27.0
loriab
committedOct 24, 2023
changelog v0.27
loriab
committedOct 24, 2023
windows & poetry? (MolSSI#328 )
loriab
committedOct 24, 2023

Commits on Oct 20, 2023

changelog and py312 (MolSSI#327 )
loriab
committedOct 20, 2023
pyenv which hint (MolSSI#322 )
loriab
committedOct 20, 2023

Commits on Sep 30, 2023

test float mult
loriab
committedSep 30, 2023

Commits on Sep 29, 2023

reset black to 2022 (MolSSI#320 )
loriab
committedSep 29, 2023
Don't change global state when hashing molecule (MolSSI#315 )
awvwgk
committedSep 29, 2023
Add eigenvalues_and_occupations to wavefunction protocols (MolSSI#326 )
bennybp
committedSep 29, 2023

Commits on Sep 20, 2023

Update misc.py (MolSSI#325 )
philipmnel
committedSep 20, 2023

Commits on Sep 12, 2023

Update README.md
loriab
committedSep 12, 2023

Commits on Aug 8, 2023

Update CHANGELOG.md
loriab
committedAug 8, 2023
Add CodeQL workflow for GitHub code scanning (MolSSI#300 )

lgtm-com[bot]
and
lgtm-migrator
committedAug 8, 2023

Commits on Aug 3, 2023

Allow floating point numbers for multiplicities
awvwgk
committedAug 3, 2023

Commits on Jul 31, 2023

Update CI.yaml
loriab
committedJul 31, 2023
Update docs location (MolSSI#311 )
loriab
committedJul 31, 2023
Use Pydantic v1 API even with pydantic v2 (MolSSI#314 )
Lnaden
committedJul 31, 2023

Commits on May 2, 2023

Make sure extras is initialized as dict for Molecule (MolSSI#305 )
awvwgk
committedMay 2, 2023

Commits on Apr 27, 2023

Merge pull request MolSSI#310 from MolSSI/feature-devops-moderization
coltonbh
committedApr 27, 2023

Commits on Apr 25, 2023

Updated setup.py -> pyproject.toml with poetry build backend. Fully defined package dependencies.
coltonbh
committedApr 25, 2023

Commits on Mar 27, 2023

Merge pull request MolSSI#308 from MolSSI/feature-update-devops-and-ci
coltonbh
committedMar 27, 2023

Commits on Mar 26, 2023

Dropped support for dead Python 3.6. Minimum supported Python is now 3.7.
coltonbh
committedMar 26, 2023

Commits on Oct 31, 2022

Update changelog.rst
loriab
committedOct 31, 2022
update after pint v0.20 rearrangement (MolSSI#297 )
loriab
committedOct 31, 2022

Commits on Jun 13, 2022

0.25 changelog (MolSSI#292 )
loriab
committedJun 13, 2022

Commits on Jun 11, 2022

Update README.md
loriab
committedJun 11, 2022

Commits on Jun 9, 2022

overzealous autodocs removal (MolSSI#290 )
loriab
committedJun 9, 2022

Commits on Jun 7, 2022

Pydanticdocs (MolSSI#289 )
loriab
committedJun 7, 2022

Commits on Jun 6, 2022

Use empty dictionary for empty native_files to maintain consistency w… (MolSSI#285 )

coltonbh
and
loriab
committedJun 6, 2022

Commits on Mar 24, 2022

fix circular import in docs (MolSSI#286 )
loriab
committedMar 24, 2022

Commits on Nov 18, 2021

Update changelog.rst
loriab
committedNov 18, 2021