Release 0.14.2

0.14.2 - 2024-09-12

Changed

• Upgraded BigChem 0.9.0 -> 0.10.0.
• Upgraded poetry.lock package dependencies.

Added

• crest to SupportedPrograms.

Release 0.14.1

0.14.1 - 2024-08-07

Changed

• Updated to qcio ^0.11.7 which removes NoResult and moves .files from ProgramOutput to ProgramOutput.results.

Release 0.14.0

0.14.0 - 2024-07-12

Changed

• Updated qcio (0.10.1 -> 0.10.2). Structure.ids -> Structure.identifiers
• Updated qcop (0.7.1 -> 0.7.3)
• Updated bigchem (0.8.0 -> 0.8.1)

Release 0.13.0

0.13.0 - 2024-07-10

Changed

• 🚨 Updated to BigChem 0.8.0 which uses new qcio Structure in place of Molecule.

Release 0.12.0

0.12.0 - 2024-06-14

Changed

• Updated to BigChem 0.7.2 which uses latest Generics structures from qcio. Not a breaking change since the json representation of these objects is all the same as before; however, will bump major version since this feels like a shift to core data structures.
• 🚨 Renamed top-level argument to /compute collect_wavefunction to collect_wfn to match qcop nomenclature.
• Updated a number of dependencies and subpackages to latest versions. (poetry lock)
• Modernized typing syntax by removing Dict, List, Union declaration in favor of dict, list, |.
• Renamed TaskState -> TaskStatus
• Renamed Output to ProgramOutputWrapper.
  • 🚨 Renamed attributes from state -> status and result -> program_output.

Release 0.11.6

0.11.6 - 2024-03-16

Changed

• Updated bigchem to 0.6.5 which incorporates qcop 0.5.0 which raises exceptions by default and therefore changed the compute signature in BigChem by removing the raise_exc=True default argument.
• Updated black from `23.x.x -> 24.x.x'.

Release 0.11.5

0.11.5 - 2024-01-12

Fixed

• Updated bigchem to 0.6.4 which incorporates qcop update that properly captures geometric exceptions.

Release 0.11.4

0.11.4 - 2023-09-22

Added

• Added test for propagate_wfn passed to program adapters that do not support it. An updated in qcop and bigchem resolved this issue resulting in a ProgramFailure object being correctly added to the exception so it can be returned in the /compute/output/{task_id} endpoint.

Changed

• Updated dashboard styling to be more modern.

Release 0.11.3

0.11.3 - 2023-09-20

Changed

• Updated BigChem from 0.5.x -> 0.6.x to account for renaming of DualProgramArgs to SubProgramArgs in qcio package.

Release 0.11.2

0.11.2 - 2023-09-19

Fixed

• Fixed bug with /v1/ -> /v2/ change in API prefix and Auth0 callbacks.

Changed

• Changed exception handing in /compute/output/ endpoint to use celery result.traceback rather than traceback.format_exc() to capture the full traceback of the error.