Merge branch 'release-0.3.1' into main

.circleci/config.yml

@@ -276,10 +276,22 @@ workflows:
           filters: # required since various deploy jobs have tag filters AND require test-code https://circleci.com/docs/2.0/workflows/#executing-workflows-for-a-git-tag
             tags:
               only: /.*/
-      - black
-      - flake8
-      - isort
-      - mypy
+      - black:
+          filters:
+            tags:
+              only: /.*/
+      - flake8:
+          filters:
+            tags:
+              only: /.*/
+      - isort:
+          filters:
+            tags:
+              only: /.*/
+      - mypy:
+          filters:
+            tags:
+              only: /.*/
 
       # Build Web
       - build_web_approval:
@@ -318,19 +330,31 @@ workflows:
       # Deploy dev
       - dev_deploy_web_approval:
           type: approval
+          filters:
+            tags:
+              only: /.*/
       - deploy_web:
           name: dev_web_deploy
           context: dev-context
           ssh-fingerprint: 35:2d:cc:27:f9:79:bf:6c:c1:7f:24:1d:f4:07:8c:d3
+          filters:
+            tags:
+              only: /.*/
           requires:
             - dev_deploy_web_approval
             - web_build
           stage: dev
 
       - dev_deploy_workers_approval:
           type: approval
+          filters:
+            tags:
+              only: /.*/
       - deploy_workers:
           name: dev_workers_deploy
+          filters:
+            tags:
+              only: /.*/
           requires:
             - dev_deploy_workers_approval
             - worker_build

.pre-commit-config.yaml

@@ -13,29 +13,20 @@ repos:
       - id: detect-secrets
         stages: [commit]
         exclude: Pipfile.lock
-  - repo: local
+  - repo: https://github.com/PyCQA/isort
+    rev: 5.7.0
     hooks:
       - id: isort
-        name: isort
-        stages: [commit]
-        language: python
-        entry: isort
-        types: [python]
-
+  - repo: https://github.com/psf/black
+    rev: 20.8b1
+    hooks:
       - id: black
-        name: black
-        stages: [commit]
-        language: python
-        entry: black
-        types: [python]
-
+  - repo: https://github.com/PyCQA/flake8
+    rev: 3.8.4
+    hooks:
       - id: flake8
-        name: flake8
-        stages: [commit]
-        language: python
-        entry: flake8
-        types: [python]
-
+  - repo: local
+    hooks:
       - id: mypy
         name: mypy
         stages: [commit]

CHANGELOG.md

@@ -0,0 +1,66 @@
+# Changelog
+
+All notable changes to this project will be documented in this file.
+
+The format is based on [Keep a Changelog](https://keepachangelog.com/en/1.0.0/), and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0.html).
+
+## [Unreleased]
+
+## [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.
+
+## [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 `tccloud` 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).
+
+### Removed
+
+## [0.2.1] - 2021-01-21
+
+### Removed
+
+- Removed `docker_layer_caching` from CircleCi build process
+
+## [0.2.0] - 2021-01-21
+
+### Added
+
+- refresh_flow to `/oauth/token` endpoint
+
+## [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.
+
+[unreleased]: https://github.com/mtzgroup/terachem-cloud/compare/0.3.1...HEAD
+[0.3.1]: https://github.com/mtzgroup/terachem-cloud/releases/tag/0.3.1
+[0.3.0]: https://github.com/mtzgroup/terachem-cloud/releases/tag/0.3.0
+[0.2.1]: https://github.com/mtzgroup/terachem-cloud/releases/tag/0.2.1
+[0.2.0]: https://github.com/mtzgroup/terachem-cloud/releases/tag/0.2.0
+[0.1.0]: https://github.com/mtzgroup/terachem-cloud/releases/tag/0.1.0

Pipfile

@@ -31,9 +31,7 @@ typing-extensions = "*"
 aiofiles = "*"
 qcengine = {ref = "feature-terachem-pbs-harness", git = "https://github.com/mtzgroup/QCEngine.git"}
 amqp = "==5.0.2"
-tcpb = {ref = "develop", git = "https://github.com/mtzgroup/tcpb-client.git"}
-google = "==1.9.3"
-protobuf = "*"
+tcpb = "*"
 
 [requires]
 python_version = "3.7"