Release 0.4.0

0.4.0 - 2021-06-04

Added

• Batch compute capabilities to /compute and /compute-procedure

Changed

• 🚨BREAKING CHANGE🚨: Updated /compute* endpoints to return Task objects including GroupTask objects that may contain subtasks instead of returning a single str of the task_id
• 🚨BREAKING CHANGE🚨: Updated /result endpoint to accept Task objects instead of just a str of task_id. This included updating the endpoint to be a POST instead of GET endpoint.

Release 0.3.5

0.3.5 - 2021-05-26

Added

• xtb to compute engines
• Added cached-property package since kombu didn't install it by default as a dependency into the linux docker container.

Changed

• Updated tcpb>=0.8.0
• Updated celery version

Release 0.3.4

0.3.4 - 2021-05-21

Added

• geomeTRIC optimizer
• rdkit engine (adds force fields which can be used for single point computations or in optimizers)

Changed

• Run compute tests on hydrogen instead of water for faster results

Release 0.3.3

0.3.3 - 2021-05-19

Added

• compute_procedure task for doing geometry optimizations using pyberny
• VSCode settings file added to repo.

Changed

• Combined two commands from the CI/CD pipeline used against XStream to get fewer auth errors
• Updated mypy definitions on Settings object to pass mypy checks while still allowing tests to run on CircleCi without needing Auth0 configuration. I.e., the web application can be run without needing Auth0 config (for testing purposes).
• pre-commit mypy now loads from GitHub repo instead of local mypy install.

Release 0.3.2

0.3.2 - 2021-04-06

Added

• Test assertions to check that results are deleted from celery backend after retrieval by client.

Changed

• Added flags --without-heartbeat --without-mingle --without-gossip to celery workers to reduce network overhead chattiness.
• Delete celery results from backend upon retrieval by client. This will prevent Redis from becoming a memory hog at times of high computational load.

Release 0.3.1

0.3.1 - 2021-03-10

Added

• Changelog
• Updated tcpb package to >=0.7.1 to enable molden file creation using imd_orbital_type="whole_c" keyword.

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).

Release 0.2.1

0.2.1 - 2021-01-21

Removed

• Removed docker_layer_caching from CircleCi build process

Release 0.2.0

0.2.0 - 2021-01-21

Added

• refresh_flow to /oauth/token endpoint

Release 0.1.0

0.1.0 - 2020-12-18

Added

• Three endpoints all available on /api/v1:
  1. /oauth/token to get JWTs,
  2. /compute to submit AtomicInput compute request,
  3. /compute/result/{task_id} to request a result delivered as an AtomicResult object.
• Auth provided by Auth0.