compute-services.yaml

apiVersion: apps/v1
kind: Deployment
metadata:
  name: alchemiscale-synchronouscompute
  namespace: alchemiscale
  labels:
    app: alchemiscale-synchronouscompute
spec:
  replicas: 2
  selector:
    matchLabels:
      app: alchemiscale-synchronouscompute
  template:
    metadata:
      labels:
        app: alchemiscale-synchronouscompute
    spec:
      containers:
      - name: alchemiscale-synchronous-container
        image: ghcr.io/openforcefield/alchemiscale-compute:0.1.3-3
        args: ["compute", "synchronous", "-c", "/mnt/settings/synchronous-compute-settings.yaml"]
        resources:
          limits:
            cpu: 2
            memory: 12Gi
            ephemeral-storage: 48Gi
            nvidia.com/gpu: 1
          requests:
            cpu: 2
            memory: 12Gi
            ephemeral-storage: 48Gi
        volumeMounts:
          - name: alchemiscale-compute-settings-yaml
            mountPath: "/mnt/settings"
            readOnly: true
        env:
          - name: OPENMM_CPU_THREADS
            value: "4"
      volumes:
        - name: alchemiscale-compute-settings-yaml
          secret:
            secretName: alchemiscale-compute-settings-yaml