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zaibodzaibod
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preliminary work on adding more solvers
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‎solvers/custom/materialsimulation-driver-pyscf/pyscf_driver.py‎

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import argparse
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import pickle
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from qiskit_nature.second_q.drivers import PySCFDriver
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parser = argparse.ArgumentParser(
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prog="PySCF Driver for Material Simulation",
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description="A CLI Program to get a ElectronicStructureProblem for a Material Simulation"
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)
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parser.add_argument("input_file")
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parser.add_argument("output_file")
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parser.add_argument("--charge", type=int, default=0, help="Charge of the molecule")
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parser.add_argument("--spin", type=int, default=0, help="Spin of the molecule")
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args = parser.parse_args()
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with open(args.input_file, 'r') as input_file:
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molecule = input_file.read().strip()
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driver = PySCFDriver(
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atom=molecule,
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basis="sto3g",
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charge=charge,
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spin=spin
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)
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problem = driver.run()
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with open(args.output_file, 'wb') as output_file:
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pickle.dump(problem, output_file)

‎solvers/custom/materialsimulation-driver-pyscf/requirements.txt‎

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qiskit == 1.4.3
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qiskit-nature == 0.7.2
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pyscf == 2.9.0

‎src/main/java/edu/kit/provideq/toolbox/materialsimulation/ansatzes/Ansatz.java‎

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package edu.kit.provideq.toolbox.materialsimulation.ansatzes;
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import edu.kit.provideq.toolbox.meta.ProblemSolver;
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import edu.kit.provideq.toolbox.meta.ProblemType;
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/**
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* An abstract class representing an Ansatz for material simulation problems.
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*/
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public abstract class Ansatz implements ProblemSolver<String, String> {
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@Override
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public ProblemType<String, String> getProblemType() {
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return AnsatzConfiguration.MATERIAL_SIMULATION_ANSATZ;
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}
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}

‎src/main/java/edu/kit/provideq/toolbox/materialsimulation/ansatzes/AnsatzConfiguration.java‎

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package edu.kit.provideq.toolbox.materialsimulation.ansatzes;
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import org.springframework.context.annotation.Bean;
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import org.springframework.context.annotation.Configuration;
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import de.ovgu.featureide.fm.core.io.Problem;
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import edu.kit.provideq.toolbox.ResourceProvider;
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import edu.kit.provideq.toolbox.meta.ProblemManager;
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import edu.kit.provideq.toolbox.meta.ProblemType;
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@Configuration
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public class AnsatzConfiguration {
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/**
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* A Configuration for Ansatzes used in Material Simulation.
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*/
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public static final ProblemType<String, String> MATERIAL_SIMULATION_ANSATZ = new ProblemType<>(
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"material-simulation-ansatz",
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String.class,
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String.class
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);
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@Bean
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ProblemManager<String, String> getMaterialSimulationAnsatzesManager(
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ResourceProvider resourceProvider) {
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return new ProblemManager<>(
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MATERIAL_SIMULATION_ANSATZ,
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Set.of(new HartreeFockAnsatz(), new UCCSDAnsatz(), new UCCSDTAnsatz()),
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Set.of(new Problem<>(MATERIAL_SIMULATION_ANSATZ))
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);
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}
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}

‎src/main/java/edu/kit/provideq/toolbox/materialsimulation/ansatzes/UCCSDAnsatz.java‎

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package edu.kit.provideq.toolbox.materialsimulation.ansatzes;
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import org.springframework.beans.factory.annotation.Autowired;
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import org.springframework.beans.factory.annotation.Value;
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import org.springframework.context.ApplicationContext;
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import org.springframework.stereotype.Component;
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import edu.kit.provideq.toolbox.Solution;
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import edu.kit.provideq.toolbox.meta.SolvingProperties;
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import edu.kit.provideq.toolbox.meta.SubRoutineResolver;
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import reactor.core.publisher.Mono;
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@Component
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public class UCCSDAnsatz extends Ansatz {
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private final String scriptPath;
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private final String venv;
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private final ApplicationContext context;
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@Autowired
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public UCCSDAnsatz(
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@Value("${path.custom.materialsimulation-ansatz-uccsd}") String scriptPath,
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@Value("${venv.custom.materialsimulation-ansatz-uccsd}") String venv,
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ApplicationContext context
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) {
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this.scriptPath = scriptPath;
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this.venv = venv;
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this.context = context;
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}
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@Override
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public String getName() {
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return "UCCSD Ansatz";
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}
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@Override
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public String getDescription() {
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return "The UCCSD Ansatz is an ansatz for quantum chemistry calculations "
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+ "that uses the unitary coupled cluster singles and doubles method.";
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}
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@Override
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public Mono<Solution<String>> solve(
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String input,
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SubRoutineResolver resolver,
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SolvingProperties properties
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) {
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// Implementation of the UCCSD Ansatz solving logic goes here.
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// For now, we return an empty Mono as a placeholder.
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return Mono.empty();
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}
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}

‎src/main/java/edu/kit/provideq/toolbox/materialsimulation/solvers/PyscfDriver.java‎

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package edu.kit.provideq.toolbox.materialsimulation.solvers;
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import java.util.List;
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import java.util.Optional;
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import org.springframework.stereotype.Component;
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import org.springframework.beans.factory.annotation.Autowired;
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import org.springframework.beans.factory.annotation.Value;
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import org.springframework.context.ApplicationContext;
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import edu.kit.provideq.toolbox.Solution;
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import edu.kit.provideq.toolbox.materialsimulation.ansatzes.AnsatzConfiguration;
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import edu.kit.provideq.toolbox.materialsimulation.MaterialSimulationConfiguration;
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import edu.kit.provideq.toolbox.meta.SolvingProperties;
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import edu.kit.provideq.toolbox.meta.SubRoutineDefinition;
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import edu.kit.provideq.toolbox.meta.SubRoutineResolver;
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import edu.kit.provideq.toolbox.meta.setting.SolverSetting;
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import edu.kit.provideq.toolbox.meta.setting.basic.IntegerSetting;
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import edu.kit.provideq.toolbox.process.ProcessRunner;
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import edu.kit.provideq.toolbox.process.PythonProcessRunner;
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import reactor.core.publisher.Mono;
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import reactor.core.scheduler.Schedulers;
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/**
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* {@link MaterialSimulationConfiguration#MATERIAL_SIMULATION} "solver" using a PySCF implementation.
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* It creates an electronic structure problem using a PySCF driver for material simulation.
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* It allows to define the charge and spin of the molecule.
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*/
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@Component
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public class PyscfDriver extends MaterialSimulationSolver {
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private static final SubRoutineDefinition<String, String> ANSATZ_SUBROUTINE =
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new SubRoutineDefinition<>(AnsatzConfiguration.MATERIAL_SIMULATION_ANSATZ, "Which Ansatz should be used?");
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private final String scriptPath;
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private final String venv;
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private final ApplicationContext context;
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private static final String SETTING_CHARGE = "Charge";
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private static final int DEFAULT_CHARGE = 0;
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private static final String SETTING_SPIN = "Spin";
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private static final int DEFAULT_SPIN = 0;
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@Autowired
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public PyscfDriver(
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@Value("${path.custom.materialsimulation-driver-pyscf}") String scriptPath,
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@Value("${venv.custom.materialsimulation-driver-pyscf}") String venv,
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ApplicationContext context) {
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this.scriptPath = scriptPath;
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this.venv = venv;
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this.context = context;
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}
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@Override
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public String getName() {
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return "PySCF Driver";
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}
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@Override
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public String getDescription() {
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return "Creates an Electronic Structure Problem using the Pyscf Driver "
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+ "for Material Simulation. It allows to define the charge and spin of the molecule.";
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}
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@Override
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public List<SolverSetting> getSolverSettings() {
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return List.of(
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new IntegerSetting(
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SETTING_CHARGE,
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"The charge of the molecule. The parameter to define "
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+ "the total number of electrons in the system.",
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DEFAULT_CHARGE,
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0, Integer.MAX_VALUE
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),
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new IntegerSetting(
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SETTING_SPIN,
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"The spin of the molecule. Equals the number of unpaired electrons 2S,"
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+ " i.e. the difference between the number of alpha and beta electrons.",
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DEFAULT_SPIN,
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0, Integer.MAX_VALUE
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)
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);
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}
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@Override
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public Mono<Solution<String>> solve(
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String input,
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SubRoutineResolver subRoutineResolver,
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SolvingProperties properties
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) {
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var solution = new Solution<>(this);
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int charge = properties.<IntegerSetting>getSetting(SETTING_CHARGE)
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.map(IntegerSetting::getValue)
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.orElse(DEFAULT_CHARGE);
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int spin = properties.<IntegerSetting>getSetting(SETTING_SPIN)
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.map(IntegerSetting::getValue)
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.orElse(DEFAULT_SPIN);
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if (charge < 0) {
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throw new IllegalArgumentException("Charge must be non-negative");
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}
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if (spin < 0) {
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throw new IllegalArgumentException("Spin must be non-negative");
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}
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var processResult = context
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.getBean(PythonProcessRunner.class, scriptPath, venv)
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.withArguments(
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ProcessRunner.INPUT_FILE_PATH,
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ProcessRunner.OUTPUT_FILE_PATH,
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"--charge", String.valueOf(charge),
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"--spin", String.valueOf(spin)
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)
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.writeInputFile(input)
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.readOutputFile()
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.run(getProblemType(), solution.getId());
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Optional<String> output = processResult.output();
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if (!processResult.success() || output.isEmpty()) {
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solution.setDebugData(processResult.errorOutput().orElse("Unknown error occurred."));
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solution.abort();
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return Mono.just(solution);
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}
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return subRoutineResolver.runSubRoutine(ANSATZ_SUBROUTINE, output.get())
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.publishOn(Schedulers.boundedElastic()) // avoids blocking from Files.writeString() in try/catch
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.map(subRoutineSolution -> {
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if (subRoutineSolution.getSolutionData() == null
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|| subRoutineSolution.getSolutionData().isEmpty()) {
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solution.setDebugData("Subroutine did not return a valid solution.");
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solution.abort();
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return solution;
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}
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solution.setSolutionData(subRoutineSolution.getSolutionData());
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solution.complete();
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return solution;
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}
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);
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}
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}
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