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coltonbh
/
qcio
A package for structured Quantum Chemistry data.
MIT License
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Renamed methods opening and saving files to .open* and .save* to keep…
#12
coltonbh
closed
1 year ago
0
Added json_dumps utility function, typos to pre-commit checks, and in…
#11
coltonbh
closed
1 year ago
0
All tests passing with pydantic v2
#10
coltonbh
closed
1 year ago
0
Feature program args dual program args
#9
coltonbh
closed
1 year ago
0
Renamed Provenance.working_dir -> .scratch_dir. Created custom __repr…
#8
coltonbh
closed
1 year ago
0
Removed results.py to remove circular import dependency with output.p…
#7
coltonbh
closed
1 year ago
0
Fixed case when Moleucle.connectivity did not exist and .dict() was r…
#6
coltonbh
closed
1 year ago
0
Added .connectivity to Molecule
#5
coltonbh
closed
1 year ago
0
Feature try single multi program
#4
coltonbh
closed
1 year ago
0
Flatten models. Rename calc_type -> calctype. Refactor modules for si…
#3
coltonbh
closed
1 year ago
0
Update working_dir from str -> Path. Added qcel compatibility
#2
coltonbh
closed
1 year ago
0
Feature add qcio models
#1
coltonbh
closed
1 year ago
0
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