Release 0.11.1

0.11.1 - 2023-09-16

Fixed

• Fixed /compute/output/{task_id} endpoint to properly return *Output or ProgramFailure objects for each calculation in a list of inputs.

Removed

• Removed distinction between Result and ResultGroup and created a single output object for the /compute/output/{task_id} endpoint, Output.

Release 0.11.0

0.11.0 - 2023-09-08

Added

• Typos to pre-commit.
• pydantic-settings packages as part of pydantic v1 -> v2 upgrade.
• Added x-max_batch_inputs to OpenAPI schema so clients can query the max number of inputs they can send in a list.

Changed

• Removed QCElemental models in favor of qcio.
• Upgraded from pydantic v1 -> v2.
• Updated BigChem to latest version 0.5.x and running jobs on the premise that exceptions will be raised by failed tasks.
• Api prefix updated from /api/v1/ -> /api/v2/
• /compute/results/ updated to /compute/output/ to more closely match qcop nomenclature of "inputs" and "outputs."
• Now returning the celery state directly as the result.status value. Need to decide how to handle status and result returning in the future (I think it can be significantly simplified), but for now this setup works.
• Always install the latest version of poetry in the docker image.
• Build BigChem in /opt.

Removed

• mypy.ini and setup.cfg and moved all configuration to pyproject.toml.
• flake8 in favor of ruff.
• compute-procedure endpoint as it's not longer needed with qcio.
• Dropped git, python3-dev, and gcc from main docker image since psutil is no longer required (was required by qcengine)

Release 0.10.1

0.10.1 - 2023-02-20

Changed

• Running BigChem containers from mtzgroup rather than coltonbh

Release 0.10.0

0.10.0 - 2023-02-20

Changed

• Changed pipenv for poetry
• Updated python 3.9 -> 3.11
• Updated tests to only depend upon httpx and removed requests library
• Updated BigChem to 0.4.0 and installing from PyPi now

Release 0.9.1

0.9.1 - 2022-12-27

Changed

• Updated BigChem to 0.3.0 released on PyPi instead of building from GitHub.
• Updated a bunch of packages in Pipfile.lock
• Updated dependencies for isort and added explicit Optional[] typing for mypy

Release 0.9.0

0.9.0 - 2022-07-19

Changed

• Changed projects name from QCCloud to ChemCloud
• Updated bigqc to bigchem

Release 0.8.1

0.8.1 - 2022-07-15

Changed

• Changed distributed algorithms from being called qcc algorithms to bigqc algorithms to correctly identify where they are coming from.

Release 0.8.0

0.8.0 - 2022-07-14

Changed

• Updated project name from TeraChem Cloud to Quantum Chemistry Cloud

Release 0.7.2

0.7.2 - 2022-07-11

Changed

• Pass only strings for default values to compute_tcc function that executes distributed algorithms. Passing Enum values caused celery to try and deserialize objects containing references to the terachem_cloud package where the Enums were defined.

Release 0.7.1

0.7.1 - 2022-07-12

Changed

• Update to BigQCv0.1.3