Merge pull request #6 from coltonbh/release-0.1.1

.vscode/settings.json

@@ -9,6 +9,7 @@
         "qceljson",
         "rdkit",
         "reqs",
-        "wavenumber"
+        "wavenumber",
+        "xstream"
     ]
 }

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

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:

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}}

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 <[email protected]>"]
 license = "MIT"