Release 0.5.0

0.5.0 - 2023-08-31

Added

• Multiple scripts to /examples/ directory to show basic utilization of BigChem.
• docs/swarm-gpu.md write up covering GPU support in Docker Swarm.
• TeraChem compose and swarm yaml specifications.
• Quickstart documentation to README.md.
• qcio and qcop as main data structures and QC program driver packages.

Changed

• Dropped docker-compose from yaml filenames in /docker to make commands less verbose.
• Modified docker-compose.yaml to work for both compose and swarm.
• Removed support for Python 3.7 (reached end of life).
• Updated worker container from micromamba:1.3-jammy -> micromamba:1.4-jammy.
• Upgraded pydantic from v1 -> v2.

Removed

• Removed support for QCElemental and QCEngine.
• scripts/hacking directory with old, unused files.