ADDED: docker compose file

.github/workflows/deploy.yml

@@ -0,0 +1,31 @@
+name: deploy
+
+# Trigger event on every push / delete event, no matter the branch
+# on: [push, delete]
+
+# Trigger event on every push / delete event, only in master branch
+on:
+  push:
+    branches:
+      - "master"
+  delete:
+    branches:
+      - "master"
+
+jobs:
+  deploy:
+    needs: build
+    runs-on: [self-hosted]
+
+    steps:
+      - name: Checkout
+        uses: actions/checkout@v3
+
+      - name: Stop eChempad container
+        run: docker-compose down
+
+      - name: Force pulling of the images or they would not be updated
+        run: docker-compose pull
+
+      - name: restart eChempad container with new image, which will be automatically pulled
+        run: docker-compose up -d

.gitignore

@@ -52,8 +52,7 @@ Mkfile.old
 dkms.conf
 
 # own gitignore rules
-
-# ingore docker-compose files donwloaded
-docker-compose.yml*
 shared
 index.html*
+.idea
+.idea/

docker-compose.yml

@@ -0,0 +1,110 @@
+# Obtained from https://raw.githubusercontent.com/ptrxyz/chemotion/latest-release/docker-compose.yml
+
+version: '3.9'
+services:
+  db:
+    image: postgres:13
+    restart: unless-stopped
+    hostname: db
+    environment:
+      - POSTGRES_USER=postgres
+      - POSTGRES_PASSWORD=postgres
+    volumes:
+      - chemotion_db:/var/lib/postgresql/data/
+    networks:
+      - chemotion
+
+  # This module contains Wine to make .exe files work in Linux.
+  # Antivirus may complain, so it is left commented out
+  # More about it in this issue: https://github.com/ComPlat/chemotion_ELN/issues/1331
+  #msconvert:
+    #image: ptrxyz/chemotion:msconvert-1.6.0
+    #restart: unless-stopped
+    #hostname: msconvert
+    #volumes:
+      #- spectra:/shared:rw
+    #networks:
+      #- chemotion
+
+  spectra:
+    image: ptrxyz/chemotion:spectra-1.6.0
+    restart: unless-stopped
+    hostname: spectra
+    volumes:
+      - spectra:/shared:rw
+    depends_on:
+      - msconvert
+    networks:
+      - chemotion
+    command: ["gunicorn", "--timeout", "600", "-w", "4", "-b", "0.0.0.0:4000", "server:app"]
+
+  worker:
+    image: ptrxyz/chemotion:eln-1.6.0
+    restart: unless-stopped
+    environment:
+      - CONFIG_ROLE=worker
+      - SECRET_KEY_BASE=pleasechangeme
+    depends_on:
+      - db
+      - eln
+      - spectra
+    volumes:
+      - chemotion_data:/chemotion/data/
+      - chemotion:/chemotion/app
+    networks:
+      - chemotion
+
+  eln:
+    image: ptrxyz/chemotion:eln-1.6.0
+    restart: unless-stopped
+    environment:
+      - CONFIG_ROLE=eln
+      - SECRET_KEY_BASE=pleasechangeme
+    depends_on:
+      - db
+      - spectra
+    volumes:
+      - ./shared/pullin:/shared
+      - ./shared/backup:/backup
+      - chemotion_data:/chemotion/data/
+      - chemotion:/chemotion/app
+    ports:
+      - 4000:4000
+    networks:
+      - chemotion
+
+  ketchersvc:
+    image: ptrxyz/chemotion:ketchersvc-1.6.0
+    restart: unless-stopped
+    environment:
+      - CONFIG_KETCHER_URL=http://eln:4000/ketcher/
+    init: true
+    depends_on:
+      eln:
+        condition: service_healthy
+    networks:
+      - chemotion
+
+  converter:
+    image: ptrxyz/chemotion:converter-1.6.0
+    restart: unless-stopped
+    environment:
+      - SECRET_KEY=imsupersecretandwanttobechanged
+    volumes:
+      - ./services/converter/profiles:/srv/chemotion/profiles
+      - ./services/converter/datasets:/srv/chemotion/datasets
+    networks:
+      - chemotion
+
+volumes:
+  chemotion:
+    name: chemotion_app
+  chemotion_data:
+    name: chemotion_data
+  chemotion_db:
+    name: chemotion_db
+  spectra:
+    name: chemotion_spectra
+
+networks:
+  chemotion: