test parallel docker container

app.py

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+import datetime
+from time import sleep, time
+from pennylane import numpy as np
+import pennylane as qml
+import os
+from multiprocessing import Process, Queue
+os.environ["OMP_NUM_THREADS"] = '16'
+
+
+def run_vqe(q: Queue, symbols, coordinates, active_electrons, active_orbitals, max_iterations, conv_tol, step_size):
+    molecule = qml.qchem.Molecule(symbols, coordinates, load_data=True)
+    H, qubits = qml.qchem.molecular_hamiltonian(molecule, active_electrons=active_electrons,
+        active_orbitals=active_orbitals)
+    dev = qml.device("lightning.qubit", wires=qubits)
+
+
+
+    singles, doubles = qml.qchem.excitations(active_electrons, qubits)
+    params =  np.array(np.zeros(len(singles) + len(doubles)), requires_grad=True)
+    @qml.qnode(dev)
+    def circuit(param, wires):
+            # Map excitations to the wires the UCCSD circuit will act on
+        s_wires, d_wires = qml.qchem.excitations_to_wires(singles, doubles)
+        qml.UCCSD(param, wires, s_wires=s_wires, d_wires=d_wires, init_state=qml.qchem.hf_state(active_electrons, qubits))
+        return qml.expval(H)
+
+    def cost_fn(param):
+        return circuit(param, wires=range(qubits))
+    
+    opt = qml.GradientDescentOptimizer(stepsize=step_size)
+    
+    for n in range(max_iterations):
+        # Take step
+        params, prev_energy = opt.step_and_cost(cost_fn, params)
+
+        energy = cost_fn(params)
+
+        # Calculate difference between new and old energies
+        conv = np.abs(energy - prev_energy)
+
+        q.put([n, energy,params])
+
+        if conv <= conv_tol:
+            break
+
+
+
+
+if __name__ == "__main__":
+    symbols, coordinates = qml.qchem.read_structure("methane.xyz")
+    active_electrons=2
+    active_orbitals=2
+    max_iterations = 500
+    conv_tol = 1e-04
+    step_size = 0.05
+    q = Queue()
+    p = Process(target=run_vqe, args=(q, symbols, coordinates, active_electrons, active_orbitals, max_iterations, conv_tol, step_size))
+    p.start()
+    while p.is_alive():
+        try:
+            print(q.get_nowait(), datetime.datetime.now())
+        except Exception as e:
+            print("no_data_to_get", e)
+        sleep(0.1)

dockerfile

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+FROM pennylaneai/pennylane:latest-lightning-qubit
+WORKDIR /app 
+COPY . .
+RUN pip install --no-cache-dir -r requirements.txt
+CMD ["python", "app.py"]

methane.xyz

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+2
+Hydrogen molecule
+H 0.000 0.000 0.000
+H 0.740 0.000 0.000

requirements.txt

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+basis-set-exchange==0.11

structure.xyz

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+2
+Hydrogen molecule
+H 0.000 0.000 0.000
+H 0.740 0.000 0.000