Release 0.5.1

0.5.1 - 2023-09-02

Added

• Typos spell check to pre-commit and GitHub actions.

Removed

• The energy kwarg for frequency_analysis task since the electronic energy is correctly passed to the underlying geomeTRIC function from the hessian calculation.
• tcpb, pyberny

Changed

• Updated to qcop v0.4.1 so that we can access exception.program_failure objects.
• Settings can now accept extra types. This makes it possible to install BigChem inside other apps--like ChemCloud--and not have the Settings object raise an exception if there are values in a .env file or other secrets for the second application. BigChem's Settings object will pick them up too, but they are never accessed so it doesn't matter.

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.

Release 0.4.0

0.4.0 - 2023-02-3

Added

• multistep_opt algorithm and associated multistep_opt.py script to demonstrate how multiple QC packages can be used in unison to optimize a molecule.
• result_to_input task to transform results from one process (like an optimization) into inputs for the next (perhaps a subsequent optimization step). This enables easy chaining together of multiple packages in multistep_opt.

Changed

• Modified env.yaml to allow flexible versions for worker packages and created a new env.lock file for workers.
• Updated tcpb>=0.13.0 to better return stdout data from a crashed TeraChem server.

Release 0.3.0

0.3.0 - 2022-12-16

Added

• Added extensive documentation to README.md to guide new users and developers.

Changed

• Switched default worker environment from conda to micromamba to accelerate build times (dramatically!).
• Created env.lock file for reproducible builds of micromamba/conda installs
• Updated psi4==1.5 -> 1.7
• Updated qcengine==0.21.0 -> 0.26.0
• Updated qcelemental==0.24.0 -> 0.25.1
• Switched geomeTRIC from personal patched version to new 1.0 release.

Release 0.2.0

0.2.0 - 2022-07-19

Changed

• Changed name from BigQC to BigChem to highlight that backend packages and routines may be related to any computational chemistry algorithm, not just quantum chemistry.

Release 0.1.3

0.1.3 - 2022-06-20

Added

• C_FORCE_ROOT=true environment variable to the worker image so the variable doesn't have to be passed to a container at instantiation.
• Added :latest tag to build_worker.sh script.
• Added push_worker.sh scripts so I don't forget to push the tag and the image as the latest tag to the docker repo.

Release 0.1.2

0.1.2 - 2022-06-15

Changed

• Wrapped qcng.compute and qcng.compute_procedure directly with bigqc.task rather than redefining each function
• Simplified settings by removing get_settings function in favor of globally defined settings object. (No advantage to using a callable since we are not using dependency injection of a settings callable.)
• Updated app name to bigqc from tasks in app.py.

Release 0.1.1

0.1.1 - 2022-06-14

Added

• docker-compose.web.yaml to specify middleware services for a deployment behind traefik reverse proxy.

Changed

• Separated out dependencies only required for the worker.
• Cleaned up root of project by moving files to docker directory
• Cleaned up docker-compose.xstream.yaml stack specification

Release 0.1.0

0.1.0 - 2022-06-14

Added

• Initial release of core BigQC feature set. Tasks for compute (single point energy, gradient, hessian, and properties calculations) and compute_procedure (geometry optimization routine). Algorithms for distributed hessian and normal mode analysis with their associated tasks.