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Adds error for unordered fragments in frag_mode multi. Unorderded… CI #79: Commit d7eb1de pushed by AlexHeide
1m 41s networkx
networkx
1m 41s
Initial attempt. Adds NetworkX to analyze connectivity. Tests molecul… CI #78: Commit a4b89b9 pushed by AlexHeide
1m 36s networkx
networkx
1m 36s
Merge branch 'psi-rking:master' into hatch CI #77: Commit f3b0832 pushed by AlexHeide
8m 33s hatch
hatch
8m 33s
Update README.rst CI #76: Commit 1b56874 pushed by AlexHeide
8m 37s hatch
hatch
8m 37s
Update README.rst CI #75: Commit 1ebf906 pushed by AlexHeide
8m 31s hatch
hatch
8m 31s
Update README.rst CI #74: Commit 0201995 pushed by AlexHeide
8m 37s hatch
hatch
8m 37s
Update README.rst CI #73: Commit 9bb6cf2 pushed by AlexHeide
8m 34s hatch
hatch
8m 34s
Update README.rst CI #72: Commit 198dab7 pushed by AlexHeide
8m 33s hatch
hatch
8m 33s
Switches from setup.py to pyproject.toml. setup.py no longer supporte… CI #71: Commit f31702a pushed by AlexHeide
8m 43s hatch
hatch
8m 43s
Improves validation error printing. Tweak regex for psi4 CI #70: Commit 7dbbf32 pushed by AlexHeide
8m 43s regex_fixes
regex_fixes
8m 43s
Fixes for option validation. Regexes were not catching errors. CI #69: Commit a752895 pushed by AlexHeide
8m 31s regex_fixes
regex_fixes
8m 31s
Adds pubchem pytest mark CI #68: Commit 78b46c2 pushed by AlexHeide
9m 5s param_updates
param_updates
9m 5s
Updates interfrag_trust alias, accept_symmetry_breaking, and removes … CI #67: Commit ced7d5d pushed by AlexHeide
8m 34s param_updates
param_updates
8m 34s
Merge branch 'master' into tests CI #66: Commit 641f722 pushed by AlexHeide
7m 24s tests
tests
7m 24s
Pin sphinx to 7.4.7 - encountering strange error with RTD CI #65: Commit afce02a pushed by AlexHeide
7m 59s tests
tests
7m 59s
Fix docs build by pinning pydantic-autodoc and pydantic CI #64: Commit 3d18aa1 pushed by AlexHeide
7m 36s tests
tests
7m 36s
Updates deps for docs and with pydantic CI #63: Commit 86d823b pushed by AlexHeide
14m 15s tests
tests
14m 15s
int -> float for new keyword CI #62: Commit 8efc7b8 pushed by AlexHeide
14m 18s tests
tests
14m 18s
Updates license to match docs CI #61: Commit 1568cb8 pushed by AlexHeide
1m 16s tests
tests
1m 16s
Fixes name for autodoc-pydantic CI #60: Commit 4a8be28 pushed by AlexHeide
14m 15s tests
tests
14m 15s
Adds autodoc_pydantic to conda_envs CI #59: Commit 051d6a0 pushed by AlexHeide
13m 47s tests
tests
13m 47s
Comments from Dr. King CI #58: Commit 0dba269 pushed by AlexHeide
14m 22s tests
tests
14m 22s
Run through options docs with aspell. Adds autodoc pydantic. Moves op… CI #57: Commit 470f4c6 pushed by AlexHeide
14m 12s tests
tests
14m 12s
Adds explicit config path for readthedocs CI #56: Commit 7149d67 pushed by AlexHeide
14m 15s tests
tests
14m 15s
Fixes missing return self from pydantic validator CI #55: Commit ae380c7 pushed by AlexHeide
14m 16s tests
tests
14m 16s