diff --git a/.vscode/settings.json b/.vscode/settings.json index 20fd3c3..843030e 100644 --- a/.vscode/settings.json +++ b/.vscode/settings.json @@ -9,6 +9,7 @@ "qceljson", "rdkit", "reqs", - "wavenumber" + "wavenumber", + "xstream" ] } \ No newline at end of file diff --git a/CHANGELOG.md b/CHANGELOG.md index 4f0428d..2cc8be6 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -12,4 +12,26 @@ The format is based on [Keep a Changelog](https://keepachangelog.com/en/1.0.0/), ### Removed -[unreleased]: https://github.com/coltonbh/bigqc/compare/0.1.0...HEAD +## [0.1.1] + +### 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 + +### Added + +- `docker-compose.web.yaml` to specify middleware services for a deployment behind `traefik` reverse proxy. + +### Removed + +## [0.1.0] + +### 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. + +[unreleased]: https://github.com/coltonbh/bigqc/compare/0.1.1...HEAD +[0.1.1]: https://github.com/coltonbh/bigqc/releases/tag/0.1.1 +[0.1.0]: https://github.com/coltonbh/bigqc/releases/tag/0.1.0 diff --git a/docker/docker-compose.web.yaml b/docker/docker-compose.web.yaml index e27cf64..c7c49a8 100644 --- a/docker/docker-compose.web.yaml +++ b/docker/docker-compose.web.yaml @@ -5,6 +5,12 @@ version: \"3.8\" services: broker: + image: rabbitmq:3.8-management-alpine + # Must specify hostname since data is stored based on hostname and we don't want a random, docker-assigned + # hostname with each new restart of the service. This would result in any past messages stored by the + # former container in the volume to be unseen by the new container. + # https://hub.docker.com/_/rabbitmq/ under "How to use this image" + hostname: rmq-host1 networks: - traefik-public env_file: rabbit.env @@ -32,7 +38,8 @@ services: - traefik.http.routers.bigqc-rabbitmq-console.tls.certresolver=le - traefik.http.routers.bigqc-rabbitmq-console.service=bigqc-rabbitmq-console-service - traefik.http.services.bigqc-rabbitmq-console-service.loadbalancer.server.port=15672 - redis: + backend: + image: redis:6-alpine networks: - traefik-public volumes: diff --git a/docker/docker-compose.xstream.yaml b/docker/docker-compose.xstream.yaml index 2404d19..6e24c46 100644 --- a/docker/docker-compose.xstream.yaml +++ b/docker/docker-compose.xstream.yaml @@ -10,7 +10,7 @@ version: "3.8" # Default images and setup for worker containers x-default-worker: &default-worker - image: coltonbh/bigqc-worker:0.1.0 + image: coltonbh/bigqc-worker:{$BIGQC_VERSION} env_file: worker.env environment: - TERACHEM_PBS_HOST={{.Node.Hostname}}-terachem-{{.Task.Slot}} diff --git a/pyproject.toml b/pyproject.toml index 825c656..8cd15f2 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -1,6 +1,6 @@ [tool.poetry] name = "bigqc" -version = "0.1.0" +version = "0.1.1" description = "A distributed system for scaling and parallelizing quantum chemistry calculations" authors = ["Colton Hicks "] license = "MIT"