Release 0.16.0

0.16.0 - 2026-07-15

Changed

• Replaced qcio/qcop dependencies with qcdata/qccompute.
• Replaced Poetry project metadata and scripts with uv configuration, using the local editable BigChem checkout for development.

Release 0.15.2

0.15.2 - 2025-03-07

Added

• logfire for monitoring logs.

Release 0.15.1

0.15.1 - 2025-03-05

Changed

• Updated from BigChem 0.10.0 -> 0.10.7 to use the latest exceptions in qcop 0.10.1. This aims to eliminate the possibility of .program_output = None when capturing exceptions raised in BigChem.

Release 0.15.0

0.15.0 - 2025-02-25

Added

• Endpoint for deleting results.

Changed

• The server no longer deletes results automatically after returning them to end users. It was possible that the server would return the data to the reverse proxy (i.e., the request was fully successful from the server's standpoint) and then a network issue between the client and the reverse proxy would result in incomplete data transmission (this could also happen without a reverse proxy in place; the application writes its response to the OS socket and will consider the transmission successful). When the client would re-request the data, a 410 would be raised because the server had already deleted the data. Data is now only deleted upon confirmation from the client (via a delete request) that the data has been completely received.
• Updated dependency packages.

Release 0.14.6

0.14.6 - 2025-02-19

Added

• Link to chemcloud client user documentation to /docs webpage.

Release 0.14.5

0.14.5 - 2025-02-14

Fixed

• Random 410 errors caused (presumably) by using a BackgroundTask in the /compute endpoint to set the task_id in celery's backend. I suspect that when users query /compute/output/{task_id} right after submitting a big batch it's possible the BackgroundTask hasn't set the task_id in celery's backend yet and so the spurious 410 is returned due to a race condition.

Release 0.14.4

0.14.4 - 2025-02-08

Fixed

• Removed type aliasing of ProgramOutput generic types that was required for earlier versions of pydantic but was now causing SinglePointResults objects (or ProgramInput objects) to get consumed as Files (or FileInput) objects since that type was listed first and could consume the SinglePointResults data.

Release 0.14.3

0.14.3 - 2025-02-08

Changed

• Removed black and isort in favor of ruff.
• Upgraded to Python 3.13 for docker container.
• Moved code quality checks from CircleCI to GitHub actions.
• Fixed a few httpx calls to use the new API (content= vs data= for text/bytes data).

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.