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theochem / AtomDB Public

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Feat/orca dataset#167

Open

emerbitz wants to merge 8 commits into

theochem:mastertheochem/AtomDB:masterfrom

emerbitz:feat/orca_datasetemerbitz/AtomDB:feat/orca_datasetCopy head branch name to clipboard

Conversation Commits8 (8)Checks Files changed

Open

Feat/orca dataset#167
emerbitz wants to merge 8 commits into
theochem:masterfrom
emerbitz:feat/orca_dataset

Commits

Commits on Apr 29, 2026

add functionality to compile a dataset using a molden-file from orca
emerbitz
committed
add simple test for compiling orca dataset
emerbitz
committed
add pytest mark 'slow' and deselect test marked with slow per default
emerbitz
committed
fix comment
emerbitz
committed

Commits on Apr 30, 2026

remove comma

emerbitz
and
Copilot
authored
fix typo

emerbitz
and
Copilot
authored
fix another typo

emerbitz
and
Copilot
authored
Update error message for inconsistent data check
emerbitz
authored

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