Release 0.3.0

0.3.0 - 2021-01-26

Added

• Added TeraChem Protocol Buffer server to available compute engines.
• XStream deployment for both dev and prod now require GPUs to power Terachem. Deployment config for dev/prod was split into docker-compose.xstream.dev.yaml and docker-compose.xstream.prod.yaml.
• TeraChem license.key docker secret to swarm on XStream
• architecture.md to /docs/development to document core architectural decisions.
• Links on user dashboard to qccloud python client, /logout, and a brief description of how to change password.
• Links to users/dashboard on the main documentation page.
• Forgotten __init__.py to terachem_cloud package. Added __version__ to file. This causes mypy checks to fail as they were previously not inspecting this package fully due to missing __init__.py.
• TaskStatus enum to hold task status values.

Changed

• /compute/result/{task_id} can return either AtomicResult or FailedOperation objects.
• CircleCi build pipelines to only include a single build step for web and workers instead of a split pipeline for dev/prod
• Can approve CircleCi build and deploy steps upfront without having to wait for tests to pass. Build/deploy will still only occur if tests pass.
• XStream stacks for dev/prod no longer derive from the same template file.
• Changed CeleryAtomicResult to TaskResult and change atomic_result attribute to just result to note that result may now be an AtomicResult or a FailedOperation (a result could either of these data types).