Molecule Energy Simulator

build.gradle

@@ -7,11 +7,15 @@ plugins {
 
 group = 'edu.kit.provideq'
 version = '0.4.1'
-sourceCompatibility = '17'
+
+java {
+    sourceCompatibility = JavaVersion.VERSION_17
+    targetCompatibility = JavaVersion.VERSION_17
+}
 
 repositories {
     mavenCentral()
-    maven { url 'https://jitpack.io' }
+    maven { url = 'https://jitpack.io' }
 }
 
 dependencies {
@@ -35,9 +39,6 @@ tasks.named('test') {
     useJUnitPlatform()
 }
 
-// set Java language level
-targetCompatibility = JavaVersion.VERSION_17
-
 tasks.withType(JavaCompile).configureEach {
     // treat "unchecked" warnings as errors
     options.compilerArgs << '-Xlint:unchecked'

demonstrators/qiskit/molecule-energy/molecule-energy.py

@@ -0,0 +1,113 @@
+from qiskit import QuantumCircuit
+from qiskit_algorithms import VQE
+from qiskit_algorithms.optimizers import L_BFGS_B, SLSQP
+from qiskit.circuit.library import TwoLocal
+from qiskit_nature.second_q.algorithms import GroundStateEigensolver
+from qiskit_nature.second_q.circuit.library import HartreeFock, UCCSD
+from qiskit_nature.second_q.drivers import PySCFDriver
+from qiskit_nature.second_q.mappers import JordanWignerMapper, ParityMapper
+from qiskit.primitives import Estimator
+import matplotlib.pyplot as plt
+from io import StringIO
+import numpy as np
+import sys
+
+arg_count =  len(sys.argv) - 1
+if arg_count != 1:
+    raise ValueError(f'This script expects exactly 1 argument: the molecule, but got {arg_count}: {sys.argv[1:]}')
+molecule = sys.argv[1]
+
+driver = PySCFDriver(atom=molecule)
+problem = driver.run()
+
+mapper = ParityMapper(num_particles=problem.num_particles)
+
+optimizer = L_BFGS_B()
+
+estimator = Estimator()
+
+ansatz = UCCSD(
+    problem.num_spatial_orbitals,
+    problem.num_particles,
+    mapper,
+    initial_state=HartreeFock(
+        problem.num_spatial_orbitals,
+        problem.num_particles,
+        mapper,
+    ),
+)
+
+vqe = VQE(estimator, ansatz, optimizer)
+vqe.initial_point = [0] * ansatz.num_parameters
+
+algorithm = GroundStateEigensolver(mapper, vqe)
+
+electronic_structure_result = algorithm.solve(problem)
+electronic_structure_result.formatting_precision = 6
+
+driver = PySCFDriver(atom='H .0 .0 .0; H .0 .0 0.74279')
+problem = driver.run()
+
+mapper = JordanWignerMapper()
+
+optimizer = SLSQP(maxiter=10000, ftol=1e-9)
+
+estimator = Estimator()
+
+var_forms = [['ry', 'rz'], 'ry']
+entanglements = ['full', 'linear']
+entanglement_blocks = ['cx', 'cz', ['cx', 'cz']]
+depths = list(range(1, 11))
+
+reference_circuit = QuantumCircuit(4)
+reference_circuit.x(0)
+reference_circuit.x(2)
+
+results = np.zeros((len(depths), len(entanglements), len(var_forms), len(entanglement_blocks)))
+
+for i, d in enumerate(depths):
+    for j, e in enumerate(entanglements):
+        for k, vf in enumerate(var_forms):
+            for l, eb in enumerate(entanglement_blocks):
+                variational_form = TwoLocal(4, rotation_blocks=vf, entanglement_blocks=eb, entanglement=e, reps=d)
+
+                ansatz = reference_circuit.compose(variational_form)
+
+                vqe = VQE(estimator, ansatz, optimizer)
+                vqe.initial_point = [0] * ansatz.num_parameters
+
+                algorithm = GroundStateEigensolver(mapper, vqe)
+
+                electronic_structure_result = algorithm.solve(problem)
+
+                results[i, j, k, l] = electronic_structure_result.total_energies[0]
+
+fig1, axs1 = plt.subplots(2, 3, sharey=True, sharex=True)
+fig2, axs2 = plt.subplots(2, 3, sharey=True, sharex=True)
+
+fig1.supxlabel('Depth')
+fig1.supylabel('Estimated ground state energy')
+fig2.supxlabel('Depth')
+fig2.supylabel('Estimated ground state energy')
+
+for j, e in enumerate(entanglements):
+    for l, eb in enumerate(entanglement_blocks):
+        axs1[j, l].plot(depths, results[:, j, 0, l])
+        axs1[j, l].set_title(f'{e}, ryrz, {eb}')
+        axs1[j, l].text(0.90, 0.75, f'Min: {np.min(results[:, j, 0, l]):.3f}')
+
+for j, e in enumerate(entanglements):
+    for l, eb in enumerate(entanglement_blocks):
+        axs2[j, l].plot(depths, results[:, j, 1, l])
+        axs2[j, l].set_title(f'{e}, ry, {eb}')
+        axs2[j, l].text(0.90, 0.75, f'Min: {np.min(results[:, j, 1, l]):.3f}')
+
+
+def print_fig(fig):
+    string_io = StringIO()
+    fig.savefig(string_io, format='svg')
+    print(string_io.getvalue())
+
+
+print_fig(fig1)
+print_fig(fig2)

demonstrators/qiskit/molecule-energy/requirements.txt

@@ -0,0 +1,14 @@
+# This file describes the python package requirements for all Qiskit demonstrator scripts
+# supported by ProvideQ
+
+# required for molecule energy solver
+qiskit==1.1.0
+qiskit-aer==0.14.2
+qiskit-algorithms==0.3.0
+qiskit-ibm-runtime==0.25.0
+qiskit-machine-learning==0.7.2
+qiskit-nature==0.7.2
+qiskit-nature-pyscf==0.4.0
+qiskit-qasm3-import==0.5.0
+qiskit-transpiler-service==0.4.5
+matplotlib==3.9.2

solvers/custom/hs-knapsack/knapsack.py

@@ -4,7 +4,7 @@
 from knapsack01 import HSKnapsack
 
 if len(sys.argv) != 3:
-    raise TypeError('This script expects exactly 2 arguments. Input file (argument 1) and output file (argument 2).')
+    raise ValueError('This script expects exactly 2 arguments. Input file (argument 1) and output file (argument 2).')
 
 input_path = sys.argv[1]
 output_path = sys.argv[2]

solvers/qiskit/max-cut/maxCut_qiskit.py

@@ -23,7 +23,7 @@
 
 
 #if len(sys.argv) != 3:
-#    raise TypeError('This script expects exactly 2 arguments. Input file (argument 1) and output file (argument 2).')
+#    raise ValueError('This script expects exactly 2 arguments. Input file (argument 1) and output file (argument 2).')
 
 input_path = sys.argv[1]
 output_path = sys.argv[2]

solvers/qiskit/qubo/qubo_qiskit.py

@@ -7,7 +7,7 @@
 from qiskit_optimization.algorithms import MinimumEigenOptimizer
 
 if len(sys.argv) != 3:
-    raise TypeError('This script expects exactly 2 arguments. Input file (argument 1) and output file (argument 2).')
+    raise ValueError('This script expects exactly 2 arguments. Input file (argument 1) and output file (argument 2).')
 
 input_path = sys.argv[1]
 output_path = sys.argv[2]

src/main/java/edu/kit/provideq/toolbox/demonstrators/DemonstratorConfiguration.java

@@ -23,10 +23,11 @@ public class DemonstratorConfiguration {
 
   @Bean
   ProblemManager<String, String> getDemonstratorManager(
-      CplexMipDemonstrator cplexMipDemonstrator
+      CplexMipDemonstrator cplexMipDemonstrator,
+      MoleculeEnergySimulator moleculeEnergySimulator
   ) {
     return new ProblemManager<>(DEMONSTRATOR,
-        Set.of(cplexMipDemonstrator),
+        Set.of(cplexMipDemonstrator, moleculeEnergySimulator),
         Set.of(new Problem<>(DEMONSTRATOR)));
   }
 }

src/main/java/edu/kit/provideq/toolbox/demonstrators/MoleculeEnergySimulator.java

@@ -0,0 +1,79 @@
+package edu.kit.provideq.toolbox.demonstrators;
+
+import edu.kit.provideq.toolbox.Solution;
+import edu.kit.provideq.toolbox.meta.SolvingProperties;
+import edu.kit.provideq.toolbox.meta.SubRoutineResolver;
+import edu.kit.provideq.toolbox.meta.setting.SolverSetting;
+import edu.kit.provideq.toolbox.meta.setting.basic.TextSetting;
+import edu.kit.provideq.toolbox.process.PythonProcessRunner;
+import java.util.List;
+import org.springframework.beans.factory.annotation.Autowired;
+import org.springframework.beans.factory.annotation.Value;
+import org.springframework.context.ApplicationContext;
+import org.springframework.stereotype.Component;
+import reactor.core.publisher.Mono;
+
+/**
+ * Demonstrator for the Molecule Energy simulation.
+ * Note that its python dependencies can only be installed on Linux and macOS.
+ * Based on this <a href="https://github.com/qiskit-community/qiskit-community-tutorials/blob/master/chemistry/h2_var_forms.ipynb">Jupyter Notebook</a>
+ */
+@Component
+public class MoleculeEnergySimulator implements Demonstrator {
+  private final String scriptPath;
+  private final String venv;
+  private final ApplicationContext context;
+
+  private static final String SETTING_MOLECULE = "Molecule";
+  private static final String DEFAULT_MOLECULE = "H .0 .0 .0; H .0 .0 0.74279";
+
+  @Autowired
+  public MoleculeEnergySimulator(
+      @Value("${path.demonstrators.qiskit.molecule-energy}") String scriptPath,
+      @Value("${venv.demonstrators.qiskit.molecule-energy}") String venv,
+      ApplicationContext context) {
+    this.scriptPath = scriptPath;
+    this.venv = venv;
+    this.context = context;
+  }
+
+  @Override
+  public String getName() {
+    return "Molecule Energy Simulator";
+  }
+
+  @Override
+  public String getDescription() {
+    return "Computes the ground state energy for a given molecule using VQE algorithm.";
+  }
+
+  @Override
+  public List<SolverSetting> getSolverSettings() {
+    return List.of(
+        new TextSetting(
+            false,
+            SETTING_MOLECULE,
+            "The molecule to be simulated in XYZ format - a di-hydrogen molecule by default",
+            DEFAULT_MOLECULE
+        )
+    );
+  }
+
+  @Override
+  public Mono<Solution<String>> solve(String input, SubRoutineResolver subRoutineResolver,
+                                      SolvingProperties properties) {
+    var solution = new Solution<>(this);
+
+    var molecule = properties.<TextSetting>getSetting(SETTING_MOLECULE)
+        .map(TextSetting::getText)
+        .orElse(DEFAULT_MOLECULE);
+
+    var processResult = context
+        .getBean(PythonProcessRunner.class, scriptPath, venv)
+        .withArguments('"' + molecule + '"')
+        .readOutputString()
+        .run(getProblemType(), solution.getId());
+
+    return Mono.just(processResult.applyTo(solution));
+  }
+}

src/main/java/edu/kit/provideq/toolbox/process/ProcessRunner.java

@@ -294,8 +294,6 @@ protected <T> ProcessRunnerExecutor<T> getExecutor(
       int processExitCode;
       try {
         processBuilder.directory(new File(System.getProperty("user.dir")));
-        String command =
-            processBuilder.command().stream().reduce("", (a, b) -> a + " |break| " + b);
         Process process = processBuilder.start();
 
         processOutput = resourceProvider.readStream(process.inputReader());

src/main/resources/application.properties

@@ -1 +1 @@
-# default spring profile, correct one will be set during runtime (see ToolboxServerApplication.java)# options: mac, windows, linuxspring.profiles.active=linuxspringdoc.swagger-ui.operationsSorter=alphaspringdoc.swagger-ui.tagsSorter=alphaworking.directory=jobsexamples.directory=examplesspringdoc.swagger-ui.path=/# Solversname.solvers=solvers# Non OS-specific solvers: (typically GAMS and Python)name.gams=gamspath.gams=${name.solvers}/${name.gams}name.gams.max-cut=max-cutpath.gams.max-cut=${path.gams}/${name.gams.max-cut}/maxcut.gmsname.gams.sat=satpath.gams.sat=${path.gams}/${name.gams.sat}/sat.gmsname.qiskit=qiskitpath.qiskit=${name.solvers}/${name.qiskit}name.qiskit.knapsack=knapsackpath.qiskit.knapsack=${path.qiskit}/${name.qiskit.knapsack}/knapsack_qiskit.pyvenv.qiskit.knapsack=${name.solvers}_${name.qiskit}_${name.qiskit.knapsack}name.qiskit.materialsimulation=materialsimulationpath.qiskit.materialsimulation=${path.qiskit}/${name.qiskit.materialsimulation}/material_simulation_qiskit.pyvenv.qiskit.materialsimulation=${name.solvers}_${name.qiskit}_${name.qiskit.materialsimulation}name.qiskit.max-cut=max-cutpath.qiskit.max-cut=${path.qiskit}/${name.qiskit.max-cut}/maxCut_qiskit.pyvenv.qiskit.max-cut=${name.solvers}_${name.qiskit}_${name.qiskit.max-cut}name.qiskit.qubo=qubopath.qiskit.qubo=${path.qiskit}/${name.qiskit.qubo}/qubo_qiskit.pyvenv.qiskit.qubo=${name.solvers}_${name.qiskit}_${name.qiskit.qubo}name.cirq=cirqpath.cirq=${name.solvers}/${name.cirq}name.cirq.max-cut=max-cutpath.cirq.max-cut=${path.cirq}/${name.cirq.max-cut}/max_cut_cirq.pyvenv.cirq.max-cut=${name.solvers}_${name.cirq}_${name.cirq.max-cut}name.qrisp=qrisppath.qrisp=${name.solvers}/${name.qrisp}name.qrisp.vrp=vrppath.qrisp.vrp=${path.qrisp}/${name.qrisp.vrp}/grover.pyvenv.qrisp.vrp=${name.solvers}_${name.qrisp}_${name.qrisp.vrp}name.qrisp.qubo=qubopath.qrisp.qubo=${path.qrisp}/${name.qrisp.qubo}/qaoa.pyvenv.qrisp.qubo=${name.solvers}_${name.qrisp}_${name.qrisp.qubo}name.qrisp.sat=satpath.qrisp.sat.grover=${path.qrisp}/${name.qrisp.sat}/grover.pypath.qrisp.sat.exact=${path.qrisp}/${name.qrisp.sat}/exact_grover.pyvenv.qrisp.sat=${name.solvers}_${name.qrisp}_${name.qrisp.sat}name.dwave=dwavepath.dwave=${name.solvers}/${name.dwave}name.dwave.qubo=qubopath.dwave.qubo=${path.dwave}/${name.dwave.qubo}/main.pyvenv.dwave.qubo=${name.solvers}_${name.dwave}_${name.dwave.qubo}# Non OS-specific custom solvers: (solvers that are not part of a framework)name.custom=custompath.custom=${name.solvers}/${name.custom}name.custom.hs-knapsack=hs-knapsackpath.custom.hs-knapsack=${path.custom}/${name.custom.hs-knapsack}/knapsack.pyvenv.custom.hs-knapsack=${name.solvers}_${name.custom}_${name.custom.hs-knapsack}name.custom.lkh=lkhpath.custom.lkh=${path.custom}/${name.custom.lkh}/vrp_lkh.pyvenv.custom.lkh=${name.solvers}_${name.custom}_${name.custom.lkh}name.custom.berger-vrp=berger-vrpname.custom.sharp-sat-bruteforce=sharp-sat-bruteforcepath.custom.sharp-sat-bruteforce=${path.custom}/${name.custom.sharp-sat-bruteforce}/exact-solution-counter.pyvenv.custom.sharp-sat-bruteforce=${name.solvers}_${name.custom}_${name.custom.sharp-sat-bruteforce}name.custom.sharp-sat-ganak=sharp-sat-ganakvenv.custom.sharp-sat-ganak=${name.solvers}_${name.custom}_${name.custom.sharp-sat-ganak}# Demonstratorsname.demonstrators=demonstratorsname.demonstrators.cplex=cplexpath.demonstrators.cplex=${name.demonstrators}/${name.demonstrators.cplex}name.demonstrators.cplex.mip=mip-solverpath.demonstrators.cplex.mip=${path.demonstrators.cplex}/${name.demonstrators.cplex.mip}/mip-solver.pyvenv.demonstrators.cplex.mip=${name.demonstrators}_${name.demonstrators.cplex}_${name.demonstrators.cplex.mip}
+# default spring profile, correct one will be set during runtime (see ToolboxServerApplication.java)# options: mac, windows, linuxspring.profiles.active=linuxspringdoc.swagger-ui.operationsSorter=alphaspringdoc.swagger-ui.tagsSorter=alphaworking.directory=jobsexamples.directory=examplesspringdoc.swagger-ui.path=/# Solversname.solvers=solvers# Non OS-specific solvers: (typically GAMS and Python)name.gams=gamspath.gams=${name.solvers}/${name.gams}name.gams.max-cut=max-cutpath.gams.max-cut=${path.gams}/${name.gams.max-cut}/maxcut.gmsname.gams.sat=satpath.gams.sat=${path.gams}/${name.gams.sat}/sat.gmsname.qiskit=qiskitpath.qiskit=${name.solvers}/${name.qiskit}name.qiskit.knapsack=knapsackpath.qiskit.knapsack=${path.qiskit}/${name.qiskit.knapsack}/knapsack_qiskit.pyvenv.qiskit.knapsack=${name.solvers}_${name.qiskit}_${name.qiskit.knapsack}name.qiskit.materialsimulation=materialsimulationpath.qiskit.materialsimulation=${path.qiskit}/${name.qiskit.materialsimulation}/material_simulation_qiskit.pyvenv.qiskit.materialsimulation=${name.solvers}_${name.qiskit}_${name.qiskit.materialsimulation}name.qiskit.max-cut=max-cutpath.qiskit.max-cut=${path.qiskit}/${name.qiskit.max-cut}/maxCut_qiskit.pyvenv.qiskit.max-cut=${name.solvers}_${name.qiskit}_${name.qiskit.max-cut}name.qiskit.qubo=qubopath.qiskit.qubo=${path.qiskit}/${name.qiskit.qubo}/qubo_qiskit.pyvenv.qiskit.qubo=${name.solvers}_${name.qiskit}_${name.qiskit.qubo}name.cirq=cirqpath.cirq=${name.solvers}/${name.cirq}name.cirq.max-cut=max-cutpath.cirq.max-cut=${path.cirq}/${name.cirq.max-cut}/max_cut_cirq.pyvenv.cirq.max-cut=${name.solvers}_${name.cirq}_${name.cirq.max-cut}name.qrisp=qrisppath.qrisp=${name.solvers}/${name.qrisp}name.qrisp.vrp=vrppath.qrisp.vrp=${path.qrisp}/${name.qrisp.vrp}/grover.pyvenv.qrisp.vrp=${name.solvers}_${name.qrisp}_${name.qrisp.vrp}name.qrisp.qubo=qubopath.qrisp.qubo=${path.qrisp}/${name.qrisp.qubo}/qaoa.pyvenv.qrisp.qubo=${name.solvers}_${name.qrisp}_${name.qrisp.qubo}name.qrisp.sat=satpath.qrisp.sat.grover=${path.qrisp}/${name.qrisp.sat}/grover.pypath.qrisp.sat.exact=${path.qrisp}/${name.qrisp.sat}/exact_grover.pyvenv.qrisp.sat=${name.solvers}_${name.qrisp}_${name.qrisp.sat}name.dwave=dwavepath.dwave=${name.solvers}/${name.dwave}name.dwave.qubo=qubopath.dwave.qubo=${path.dwave}/${name.dwave.qubo}/main.pyvenv.dwave.qubo=${name.solvers}_${name.dwave}_${name.dwave.qubo}# Non OS-specific custom solvers: (solvers that are not part of a framework)name.custom=custompath.custom=${name.solvers}/${name.custom}name.custom.hs-knapsack=hs-knapsackpath.custom.hs-knapsack=${path.custom}/${name.custom.hs-knapsack}/knapsack.pyvenv.custom.hs-knapsack=${name.solvers}_${name.custom}_${name.custom.hs-knapsack}name.custom.lkh=lkhpath.custom.lkh=${path.custom}/${name.custom.lkh}/vrp_lkh.pyvenv.custom.lkh=${name.solvers}_${name.custom}_${name.custom.lkh}name.custom.berger-vrp=berger-vrpname.custom.sharp-sat-bruteforce=sharp-sat-bruteforcepath.custom.sharp-sat-bruteforce=${path.custom}/${name.custom.sharp-sat-bruteforce}/exact-solution-counter.pyvenv.custom.sharp-sat-bruteforce=${name.solvers}_${name.custom}_${name.custom.sharp-sat-bruteforce}name.custom.sharp-sat-ganak=sharp-sat-ganakvenv.custom.sharp-sat-ganak=${name.solvers}_${name.custom}_${name.custom.sharp-sat-ganak}# Demonstratorsname.demonstrators=demonstratorsname.demonstrators.cplex=cplexpath.demonstrators.cplex=${name.demonstrators}/${name.demonstrators.cplex}name.demonstrators.cplex.mip=mip-solverpath.demonstrators.cplex.mip=${path.demonstrators.cplex}/${name.demonstrators.cplex.mip}/mip-solver.pyvenv.demonstrators.cplex.mip=${name.demonstrators}_${name.demonstrators.cplex}_${name.demonstrators.cplex.mip}name.demonstrators.qiskit=qiskitpath.demonstrators.qiskit=${name.demonstrators}/${name.demonstrators.qiskit}name.demonstrators.qiskit.molecule-energy=molecule-energypath.demonstrators.qiskit.molecule-energy=${path.demonstrators.qiskit}/${name.demonstrators.qiskit.molecule-energy}/molecule-energy.pyvenv.demonstrators.qiskit.molecule-energy=${name.demonstrators}_${name.demonstrators.qiskit}_${name.demonstrators.qiskit.molecule-energy}