Merge pull request #524 from xchem/staging

Push to production

Author: mwinokan

docker-compose.dev.vector.yml

@@ -1,11 +1,11 @@
 ---
-version: '3'
+version: "3"
 
 services:
   database:
     # image: postgres:15.12-alpine3.21
-    # image: postgres:12.2
-    image: informaticsmatters/rdkit-cartridge-debian:Release_2024_03_6
+    image: kaliif/pgvectorimage:latest
+    # image: informaticsmatters/rdkit-cartridge-debian:Release_2024_03_6
     volumes:
       - ../data/postgre/data:/var/lib/postgresql
     environment:
@@ -14,9 +14,13 @@ services:
       POSTGRES_DB: frag
       PGDATA: /var/lib/postgresql/data/pgdata
     ports:
-      - '5432:5432'
+      - "5432:5432"
     healthcheck:
-      test: ["CMD-SHELL", "pg_isready -U $$POSTGRES_USER -d $$POSTGRES_DB -h localhost"]
+      test:
+        [
+          "CMD-SHELL",
+          "pg_isready -U $$POSTGRES_USER -d $$POSTGRES_DB -h localhost",
+        ]
       interval: 5s
       timeout: 5s
       retries: 20
@@ -25,7 +29,7 @@ services:
     image: redis:7.2.3-alpine3.18
     container_name: redis
     ports:
-    - "6379:6379"
+      - "6379:6379"
     healthcheck:
       test: redis-cli ping
       interval: 10s
@@ -37,8 +41,8 @@ services:
     image: informaticsmatters/fragnet-test:3.5.25-xchem-combi-sample-2021-02
     ports:
       # Comment these two out in produciton
-      - '7474:7474'
-      - '7687:7687'
+      - "7474:7474"
+      - "7687:7687"
     ulimits:
       nofile:
         soft: 40000
@@ -59,15 +63,15 @@ services:
     # image: xchem/fragalysis-backend:m2ms-1649-refresh-fix
     # image: boriskovarm2ms/fragalysis-stack:experiment2
     # image: kaliif/fragalysis-backend:download-task
-    # image: kaliif/fragalysis-backend:screenshots
+    # image: kaliif/fragalysis-backend:coordinate-filter
     command: /bin/bash /code/launch-stack.sh
     volumes:
       - ../data/logs:/code/logs/
       - ../data/media:/code/media/
       - ../fragalysis-frontend:/code/frontend
       - ../data/target:/code/target
     ports:
-      - '8080:80'
+      - "8080:80"
     environment:
       POSTGRESQL_DATABASE: frag
       POSTGRESQL_USER: fragalysis
@@ -77,41 +81,41 @@ services:
       NEO4J_AUTH: neo4j/test123
       # DISCOURSE_API_KEY: ${DISCOURSE_API_KEY}
       FRAGALYSIS_BACKEND_SENTRY_DNS: https://27fa0675f555431aa02ca552e93d8cfb@o194333.ingest.sentry.io/1298290
-      ISPYB_FLAG: 'False'
+      ISPYB_FLAG: "False"
       # DISCOURSE_DEV_POST_SUFFIX: '-boris-local'
       # DISCOURSE_HOST: 'https://discourse.xchem-dev.diamond.ac.uk'
-      SQUONK2_UI_URL: 'https://data-manager-ui.xchem-dev.diamond.ac.uk/data-manager-ui'
-      SQUONK2_DMAPI_URL: 'https://data-manager.xchem-dev.diamond.ac.uk/data-manager-api'
-      SQUONK2_ASAPI_URL: 'https://account-server.xchem-dev.diamond.ac.uk/account-server-api'
+      SQUONK2_UI_URL: "https://data-manager-ui.xchem-dev.diamond.ac.uk/data-manager-ui"
+      SQUONK2_DMAPI_URL: "https://data-manager.xchem-dev.diamond.ac.uk/data-manager-api"
+      SQUONK2_ASAPI_URL: "https://account-server.xchem-dev.diamond.ac.uk/account-server-api"
       SQUONK2_ORG_OWNER: ${SQUONK2_ORG_OWNER}
       SQUONK2_ORG_OWNER_PASSWORD: ${SQUONK2_ORG_OWNER_PASSWORD}
       SQUONK2_ORG_UUID: ${SQUONK2_ORG_UUID}
-      SQUONK2_PRODUCT_FLAVOUR: 'SILVER'
+      SQUONK2_PRODUCT_FLAVOUR: "SILVER"
       SQUONK2_SLUG: ${SQUONK2_SLUG}
       SQUONK2_UNIT_BILLING_DAY: 3
-      OIDC_AS_CLIENT_ID: 'account-server-api-dev'
-      OIDC_DM_CLIENT_ID: 'data-manager-api-dev'
-      OIDC_KEYCLOAK_REALM: 'https://keycloak.xchem-dev.diamond.ac.uk/auth/realms/xchem'
+      OIDC_AS_CLIENT_ID: "account-server-api-dev"
+      OIDC_DM_CLIENT_ID: "data-manager-api-dev"
+      OIDC_KEYCLOAK_REALM: "https://keycloak.xchem-dev.diamond.ac.uk/auth/realms/xchem"
       OIDC_RP_CLIENT_SECRET: ${OIDC_RP_CLIENT_SECRET}
-      OIDC_RP_CLIENT_ID: 'fragalysis-local'
+      OIDC_RP_CLIENT_ID: "fragalysis-local"
       OIDC_RENEW_ID_TOKEN_EXPIRY_MINUTES: 210
       # ISPYB_HOST: ispybdbproxy.diamond.ac.uk
       ISPYB_PORT: 4306
       ISPYB_USER: ${ISPYB_USER}
       ISPYB_PASSWORD: ${ISPYB_PASSWORD}
       SECURITY_CONNECTOR: ssh_ispyb
       LOGGING_FRAMEWORK_ROOT_LEVEL: DEBUG
-      AUTHENTICATE_UPLOAD: 'False'
-      CELERY_TASK_ALWAYS_EAGER: 'False'
-      DEBUG_FRAGALYSIS: 'True'
-      PROXY_FORWARDED_PROTO_HEADER: 'http'
-      LEGACY_URL: 'https://fragalysis.diamond.ac.uk'
-      DEPLOYMENT_MODE: 'development'
-      DISABLE_RESTRICT_PROPOSALS_TO_MEMBERSHIP: 'True'
-      PUBLIC_TAS: 'lb18145-1,lb32633-1'
-      RESTRICTED_TAS_USERS: 'spf57946:lb32627-261'
+      AUTHENTICATE_UPLOAD: "False"
+      CELERY_TASK_ALWAYS_EAGER: "False"
+      DEBUG_FRAGALYSIS: "True"
+      PROXY_FORWARDED_PROTO_HEADER: "http"
+      LEGACY_URL: "https://fragalysis.diamond.ac.uk"
+      DEPLOYMENT_MODE: "development"
+      DISABLE_RESTRICT_PROPOSALS_TO_MEMBERSHIP: "True"
+      PUBLIC_TAS: "lb18145-1,lb32633-1"
+      RESTRICTED_TAS_USERS: "spf57946:lb32627-261"
       WEB_DJANGO_SUPERUSER_PASSWORD: ${WEB_DJANGO_SUPERUSER_PASSWORD}
-      SQUONK2_REFRESH_SHOULD_RETRIEVE_RESULTS: 'Yes'
+      SQUONK2_REFRESH_SHOULD_RETRIEVE_RESULTS: "Yes"
       # INFECTIONS: 'structure-download'
     healthcheck:
       test: python manage.py --help || exit 1
@@ -141,24 +145,24 @@ services:
       - .env
     # image: ${BE_NAMESPACE:-xchem}/fragalysis-backend:${BE_IMAGE_TAG:-latest}
     # image: kaliif/fragalysis-backend:download-task
-    # image: kaliif/fragalysis-backend:screenshots
+    # image: kaliif/fragalysis-backend:coordinate-filter
     image: xchem/fragalysis-stack:latest
     restart: on-failure
     volumes:
-    - ../data/logs:/code/logs/
-    - ../data/media:/code/media/
+      - ../data/logs:/code/logs/
+      - ../data/media:/code/media/
     environment:
-      AUTHENTICATE_UPLOAD: 'False'
-      DEPLOYMENT_MODE: 'development'
+      AUTHENTICATE_UPLOAD: "False"
+      DEPLOYMENT_MODE: "development"
       POSTGRESQL_DATABASE: frag
       POSTGRESQL_USER: fragalysis
       POSTGRESQL_PASSWORD: fragalysis
       POSTGRESQL_HOST: database
       POSTGRESQL_PORT: 5432
       # Comma-separated dforced errors (infections?)
-      INFECTIONS: ''
+      INFECTIONS: ""
       # Celery tasks need to run synchronously
-      CELERY_TASK_ALWAYS_EAGER: 'False'
+      CELERY_TASK_ALWAYS_EAGER: "False"
       # Error reporting and default/root log-level
       FRAGALYSIS_BACKEND_SENTRY_DNS: ${FRAGALYSIS_BACKEND_SENTRY_DNS}
       LOGGING_FRAMEWORK_ROOT_LEVEL: ${LOGGING_FRAMEWORK_ROOT_LEVEL:-INFO}
@@ -168,12 +172,12 @@ services:
       OIDC_RP_CLIENT_SECRET: ${OIDC_RP_CLIENT_SECRET}
       OIDC_AS_CLIENT_ID: ${OIDC_AS_CLIENT_ID:-account-server-api}
       OIDC_DM_CLIENT_ID: ${OIDC_DM_CLIENT_ID:-data-manager-api}
-      OIDC_RENEW_ID_TOKEN_EXPIRY_MINUTES: '210'
+      OIDC_RENEW_ID_TOKEN_EXPIRY_MINUTES: "210"
       # Public target access strings?
       # A comma-separated list of Project titles.
       PUBLIC_TAS: ${PUBLIC_TAS:-lb18145-1}
       # Squonk configuration
-      SQUONK2_VERIFY_CERTIFICATES: 'No'
+      SQUONK2_VERIFY_CERTIFICATES: "No"
       SQUONK2_UNIT_BILLING_DAY: 3
       SQUONK2_PRODUCT_FLAVOUR: BRONZE
       SQUONK2_SLUG: fs-local
@@ -200,5 +204,5 @@ services:
     # image: ${BE_NAMESPACE:-xchem}/fragalysis-backend:${BE_IMAGE_TAG:-latest}
     # image: kaliif/fragalysis-backend:download-task
     image: xchem/fragalysis-stack:latest
-    # image: kaliif/fragalysis-backend:screenshots
+    # image: kaliif/fragalysis-backend:coordinate-filter
     restart: on-failure

js/components/datasets/redux/reducer.js

@@ -9,7 +9,7 @@ export const INITIAL_STATE = {
   scoreCompoundMap: {}, // map of $compoundID and its $scoreList
 
   selectedDatasetIndex: 0,
-  tabValue: 0,
+  tabValue: 2, // set default tab to "Compound sets"
 
   // filter
   filterDatasetMap: {}, // map of $datasetID and its $filterSettings