Merge pull request #9 from coltonbh/feature-c-force-root-in-container

.github/workflows/tests.yaml

@@ -28,7 +28,6 @@ jobs:
         env:
           BIGQC_BROKER_URL: amqp://broker
           BIGQC_BACKEND_URL: redis://backend/0
-          C_FORCE_ROOT: true # to run celery as root with pickle serializer
 
     steps:
       - uses: actions/checkout@v3

CHANGELOG.md

@@ -6,6 +6,14 @@ The format is based on [Keep a Changelog](https://keepachangelog.com/en/1.0.0/),
 
 ## [unreleased]
 
+## [0.1.3]
+
+### 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.
+
 ## [0.1.2]
 
 ### Changed
@@ -34,7 +42,8 @@ The format is based on [Keep a Changelog](https://keepachangelog.com/en/1.0.0/),
 
 - 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/0.1.2...HEAD
+[unreleased]: https://github.com/coltonbh/bigqc/compare/0.1.3...HEAD
+[0.1.3]: https://github.com/coltonbh/bigqc/releases/tag/0.1.3
 [0.1.2]: https://github.com/coltonbh/bigqc/releases/tag/0.1.2
 [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

bigqc/__init__.py

@@ -1 +0,0 @@
-__version__ = "0.1.2"

docker-compose.yaml

@@ -37,7 +37,6 @@ services:
     environment:
       - bigqc_broker_url=amqp://broker
       - bigqc_backend_url=redis://backend/0
-      - C_FORCE_ROOT=true # to run celery as root with pickle serializer; OK since in container
       # Set concurrency to fix number of worker processes
       # - bigqc_worker_concurrency=1
     volumes:

docker/docker-compose.xstream.yaml

@@ -15,7 +15,6 @@ x-default-worker: &default-worker
   environment:
     - TERACHEM_PBS_HOST={{.Node.Hostname}}-terachem-{{.Task.Slot}}
     - TERACHEM_FE_HOST={{.Node.Hostname}}-terachem-frontend
-    - C_FORCE_ROOT=true # to run celery as root with pickle serializer
   volumes:
     # qcengine uses /tmp by default for scratch directory
     - scratch:/tmp
@@ -32,7 +31,6 @@ services:
       # here overrides all values set in *default-worker, even if not defined twice
       - TERACHEM_PBS_HOST={{.Node.Hostname}}-terachem-0
       - TERACHEM_FE_HOST={{.Node.Hostname}}-terachem-frontend
-      - C_FORCE_ROOT=true
     deploy:
       mode: global
 

docker/worker.dockerfile

@@ -13,10 +13,14 @@ ENV PYTHONUNBUFFERED=1 \
     PIP_DEFAULT_TIMEOUT=100 \
     POETRY_VERSION=1.1.13 \
     # Install to system python, no need for venv
-    POETRY_VIRTUALENVS_CREATE=false
+    POETRY_VIRTUALENVS_CREATE=false \
+    # To run celery as root with pickle serializer; OK since in container
+    C_FORCE_ROOT=true
 
 # Install QC packages
-RUN conda install psi4=1.5 \
+RUN conda install \
+    # https://github.com/psi4/psi4/issues/2596
+    psi4=1.5 \
     libint2=*=hc9558a2_9 \
     pytest=5 \
     pcmsolver=*=py39h6d17ec8_2 \

pyproject.toml

@@ -1,6 +1,6 @@
 [tool.poetry]
 name = "bigqc"
-version = "0.1.2"
+version = "0.1.3"
 description = "A distributed system for scaling and parallelizing quantum chemistry calculations"
 authors = ["Colton Hicks <[email protected]>"]
 license = "MIT"

scripts/build_worker.sh

@@ -2,4 +2,4 @@
 
 set -xe
 
-docker build -t coltonbh/bigqc-worker:$(poetry version -s) -f docker/worker.dockerfile .
+docker build -t coltonbh/bigqc-worker:$(poetry version -s) -t coltonbh/bigqc-worker:latest -f docker/worker.dockerfile .

scripts/push_worker.sh

@@ -0,0 +1,6 @@
+#!/bin/sh
+
+set -xe
+
+docker push coltonbh/bigqc-worker:$(poetry version -s)
+docker push coltonbh/bigqc-worker:latest