Merge main into feature/state-prep

.github/workflows/automerge.yml

@@ -5,7 +5,7 @@ on:
   pull_request:
     # Note that we only support automerge on branches that have required checks.
     branches: 
-      - master
+      - main
       - feature/*
     types:
       - labeled
@@ -19,7 +19,7 @@ on:
   pull_request_review:
     # Note that we only support automerge on branches that have required checks.
     branches: 
-      - master
+      - main
       - feature/*
     types:
       - submitted

.github/workflows/qdk-sync.yml

@@ -0,0 +1,28 @@
+name: Sync QDK repos
+
+on:
+  push:
+    branches:
+      - main
+
+jobs:
+  sync-repos:
+    runs-on: ubuntu-latest
+    steps:
+      - name: Login to Azure
+        uses: Azure/login@v1
+        with:
+          creds: ${{ secrets.AZURE_CREDENTIALS }}
+
+      - id: AzureKeyVault
+        uses: Azure/get-keyvault-secrets@v1.0
+        with:
+          keyvault: 'kv-qdk-build'
+          secrets: 'qdkBuildPAT'
+
+      - name: 'Trigger QDK sync build'
+        uses: Azure/pipelines@releases/v1
+        with:
+          azure-devops-project-url: 'https://dev.azure.com/ms-quantum-public/Microsoft Quantum (public)'
+          azure-pipeline-name: 'microsoft.qdk.sync' 
+          azure-devops-token: ${{ steps.AzureKeyVault.outputs.qdkBuildPAT }}

.pre-commit-config.yaml

@@ -5,7 +5,7 @@ repos:
     - id: trailing-whitespace
       args: [--markdown-linebreak-ext=md]
     - id: no-commit-to-branch
-      args: [-b, "master"]
+      args: [-b, "main"]
     - id: check-yaml
 - repo: local
   hooks:

Build/e2e.yml

@@ -0,0 +1,33 @@
+name: $(Build.Major).$(Build.Minor).$(date:yyMM).$(BuildId)
+
+parameters:
+- name: validation_level
+  displayName: Validation Level
+  type: string
+  default: normal
+  values:
+  - minimal
+  - normal
+  - full
+
+trigger: none
+
+pr:
+- main
+- feature/*
+- features/*
+- release/*
+
+resources:
+  repositories:
+  - repository: qdk
+    type: github
+    endpoint: github
+    name: microsoft/qdk
+    ref: refs/heads/main
+
+extends:
+  template: build/qdk-module-e2e.yml@qdk
+  parameters:
+    module: QuantumLibraries
+    validation_level: ${{ parameters.validation_level }}

Build/manifest.ps1

@@ -1,23 +1,50 @@
-#!/usr/bin/env pwsh
-#Requires -PSEdition Core
+# Copyright (c) Microsoft Corporation. All rights reserved.
+# Licensed under the MIT License.
+
+<#
+    .SYNOPSIS
+        Provides the list of artifacts (Packages and Assemblies) generated by this repository.
+
+    .PARAMETER OutputFormat
+        Specifies if the output of this script should be a hashtable with the artifacts
+        as strings with the absolute path (AbsolutePath) or FileInfo structures.
+#>
+param(
+    [ValidateSet('FileInfo','AbsolutePath')]
+    [string] $OutputFormat = 'FileInfo'
+);
+
 
 & "$PSScriptRoot/set-env.ps1"
 
-@{
+$artifacts = @{
     Packages = @(
-        "Microsoft.Quantum.Standard",
-        "Microsoft.Quantum.Standard.Visualization",
         "Microsoft.Quantum.Chemistry",
+        "Microsoft.Quantum.Chemistry.DataModel",
+        "Microsoft.Quantum.Chemistry.Jupyter",
+        "Microsoft.Quantum.Chemistry.Runtime",
+        "Microsoft.Quantum.Chemistry.Tools",
+        "Microsoft.Quantum.MachineLearning",
         "Microsoft.Quantum.Numerics",
-        "Microsoft.Quantum.MachineLearning"
-    );
+        "Microsoft.Quantum.Standard",
+        "Microsoft.Quantum.Standard.Visualization"
+    ) | ForEach-Object { Join-Path $Env:NUGET_OUTDIR "$_.$Env:NUGET_VERSION.nupkg" };
+
     Assemblies = @(
         ".\Standard\src\bin\$Env:BUILD_CONFIGURATION\netstandard2.1\Microsoft.Quantum.Standard.dll",
         ".\Visualization\src\bin\$Env:BUILD_CONFIGURATION\netstandard2.1\Microsoft.Quantum.Standard.Visualization.dll",
         ".\Numerics\src\bin\$Env:BUILD_CONFIGURATION\netstandard2.1\Microsoft.Quantum.Numerics.dll",
         ".\MachineLearning\src\bin\$Env:BUILD_CONFIGURATION\netstandard2.1\Microsoft.Quantum.MachineLearning.dll",
         ".\Chemistry\src\DataModel\bin\$Env:BUILD_CONFIGURATION\netstandard2.1\Microsoft.Quantum.Chemistry.DataModel.dll",
+        ".\Chemistry\src\Jupyter\bin\$Env:BUILD_CONFIGURATION\netstandard2.1\Microsoft.Quantum.Chemistry.Jupyter.dll",
         ".\Chemistry\src\Runtime\bin\$Env:BUILD_CONFIGURATION\netstandard2.1\Microsoft.Quantum.Chemistry.Runtime.dll",
         ".\Chemistry\src\Tools\bin\$Env:BUILD_CONFIGURATION\netcoreapp3.1\qdk-chem.dll"
-    ) | ForEach-Object { Get-Item (Join-Path $PSScriptRoot ".." $_) };
-} | Write-Output;
+    ) | ForEach-Object { Join-Path $PSScriptRoot (Join-Path ".." $_) };
+} 
+
+if ($OutputFormat -eq 'FileInfo') {
+    $artifacts.Packages = $artifacts.Packages | ForEach-Object { Get-Item $_ };
+    $artifacts.Assemblies = $artifacts.Assemblies | ForEach-Object { Get-Item $_ };
+}
+
+$artifacts | Write-Output;

Build/props/tests.props

@@ -6,12 +6,11 @@
   </PropertyGroup>
 
   <ItemGroup>
-    <PackageReference Include="Microsoft.Quantum.Xunit" Version="0.12.20082515-beta" />
+    <PackageReference Include="Microsoft.Quantum.Xunit" Version="0.13.201118141-beta" />
     <PackageReference Include="Microsoft.NET.Test.Sdk" Version="16.4.0" />
     <PackageReference Include="xunit" Version="2.4.1" />
     <PackageReference Include="xunit.runner.visualstudio" Version="2.4.1" />
     <DotNetCliToolReference Include="dotnet-xunit" Version="2.3.1" />
   </ItemGroup>
 
 </Project>
-

Build/steps.yml

@@ -36,4 +36,10 @@ steps:
   workingDirectory: $(System.DefaultWorkingDirectory)/Build
 
 
+- pwsh: .\manifest.ps1
+  displayName: "List built packages & assemblies"
+  workingDirectory: '$(System.DefaultWorkingDirectory)/Build'
+  condition: succeededOrFailed()
+
+
 - template: step-wrap-up.yml

Chemistry/README.md

@@ -1,14 +1,14 @@
 # Microsoft Quantum Chemistry Library #
 
 This folder contains the C# and Q# sources used to implement the [Microsoft Quantum Chemistry library](https://docs.microsoft.com/en-us/quantum/libraries/chemistry/).
-Samples of how to use the library can be found in the Chemistry folder of the [Microsoft/Quantum repository](https://github.com/Microsoft/Quantum/tree/master/Chemistry).
+Samples of how to use the library can be found in the Chemistry folder of the [Microsoft/Quantum repository](https://github.com/microsoft/Quantum/tree/main/Chemistry).
 
 ## Building and testing ##
 
 The quantum chemistry library consists of two cross-platform project built using [.NET Core](https://docs.microsoft.com/en-us/dotnet/core/):
 
-- [**DataModel.csproj**](https://github.com/Microsoft/QuantumLibraries/tree/master/Chemistry/src/DataModel/DataModel.csproj): C# sources used to load, parse, and pre-compute Hamiltonians loaded from LIQ𝑈𝑖|〉 or Broombridge files.
-- [**Runtime.csproj**](https://github.com/Microsoft/QuantumLibraries/tree/master/Chemistry/src/Runtime/Runtime.csproj): Q# sources used to implement quantum chemistry simulation algorithms, given representations produced by the DataModel.
+- [**DataModel.csproj**](https://github.com/microsoft/QuantumLibraries/tree/main/Chemistry/src/DataModel/DataModel.csproj): C# sources used to load, parse, and pre-compute Hamiltonians loaded from LIQ𝑈𝑖|〉 or Broombridge files.
+- [**Runtime.csproj**](https://github.com/microsoft/QuantumLibraries/tree/main/Chemistry/src/Runtime/Runtime.csproj): Q# sources used to implement quantum chemistry simulation algorithms, given representations produced by the DataModel.
 
 Once .NET Core is installed, you may build and run its tests by executing the following from a command line:
 

Chemistry/src/DataModel/DataModel.csproj

@@ -14,7 +14,7 @@
     <PackageId>Microsoft.Quantum.Chemistry.DataModel</PackageId>
     <PackageReleaseNotes>See: https://docs.microsoft.com/en-us/quantum/relnotes/</PackageReleaseNotes>
     <PackageLicenseExpression>MIT</PackageLicenseExpression>
-    <PackageProjectUrl>https://github.com/Microsoft/QuantumLibraries/tree/master/Chemistry</PackageProjectUrl>
+    <PackageProjectUrl>https://github.com/microsoft/QuantumLibraries/tree/main/Chemistry</PackageProjectUrl>
     <PackageIcon>qdk-nuget-icon.png</PackageIcon>
     <PackageTags>Quantum Q# Qsharp</PackageTags>
     <NoWarn>1591</NoWarn>

Chemistry/src/DataModel/Serialization/Broombridge/BroombridgeDataStructurev0.1.cs

@@ -128,7 +128,7 @@ internal static V0_1.IntegralSet ToBroombridgeV0_1(this ElectronicStructureProbl
     #region Broombridge v0.1 format
     public static class V0_1
     {
-        public static string SchemaUrl = "https://raw.githubusercontent.com/microsoft/Quantum/master/Chemistry/Schema/broombridge-0.1.schema.json";
+        public static string SchemaUrl = "https://raw.githubusercontent.com/microsoft/Quantum/main/Chemistry/Schema/broombridge-0.1.schema.json";
 
         public struct Data
         {

Chemistry/src/DataModel/Serialization/Broombridge/BroombridgeDataStructurev0.2.cs

@@ -167,7 +167,7 @@ this IEnumerable<V0_2.State> initialStates
     #region Broombridge v0.2 format
     public static class V0_2
     {
-        public static string SchemaUrl = "https://raw.githubusercontent.com/microsoft/Quantum/master/Chemistry/Schema/broombridge-0.2.schema.json";
+        public static string SchemaUrl = "https://raw.githubusercontent.com/microsoft/Quantum/main/Chemistry/Schema/broombridge-0.2.schema.json";
         internal static class UpdaterStrings
         {
             public const string SingleConfigurational = "single_configurational";

Chemistry/src/DataModel/Serialization/Broombridge/BroombridgeSerializer.cs

@@ -92,7 +92,7 @@ public static class Deserializers
         /// </summary>
         internal static Dictionary<string, VersionNumber> VersionNumberDict = new Dictionary<string, VersionNumber>()
         {
-            // https://github.com/Microsoft/Quantum/blob/master/Chemistry/Schema/broombridge-0.1.schema.json
+            // https://github.com/microsoft/Quantum/blob/main/Chemistry/Schema/broombridge-0.1.schema.json
             ["0.1"] = VersionNumber.v0_1,
             ["broombridge-0.1.schema"] = VersionNumber.v0_1,
             // TODO: URL of 0.2 schema.

Chemistry/src/Jupyter/BroombridgeMagic.cs

@@ -16,7 +16,7 @@ public class BroombridgeMagic : MagicSymbol
         public BroombridgeMagic()
         {
             this.Name = $"%chemistry.broombridge";
-            this.Documentation = new Documentation() { Summary = "Loads and returns Broombridge electronic structure problem representation from a given .yaml file." };
+            this.Documentation = new Microsoft.Jupyter.Core.Documentation() { Summary = "Loads and returns Broombridge electronic structure problem representation from a given .yaml file." };
             this.Kind = SymbolKind.Magic;
             this.Execute = this.Run;
         }

Chemistry/src/Jupyter/ChemistryEncodeMagic.cs

@@ -17,7 +17,7 @@ public class ChemistryEncodeMagic : MagicSymbol
         public ChemistryEncodeMagic()
         {
             this.Name = $"%chemistry.encode";
-            this.Documentation = new Documentation() { Summary = "Encodes a fermion Hamiltonian to a format consumable by Q#." };
+            this.Documentation = new Microsoft.Jupyter.Core.Documentation() { Summary = "Encodes a fermion Hamiltonian to a format consumable by Q#." };
             this.Kind = SymbolKind.Magic;
             this.Execute = this.Run;
         }

Chemistry/src/Jupyter/FermionHamiltonianMagic.cs

@@ -26,7 +26,7 @@ public class FermionHamiltonianLoadMagic : MagicSymbol
         public FermionHamiltonianLoadMagic()
         {
             this.Name = $"%chemistry.fh.load";
-            this.Documentation = new Documentation() { Summary = "Loads the fermion Hamiltonian for an electronic structure problem. The problem is loaded from a file or passed as an argument." };
+            this.Documentation = new Microsoft.Jupyter.Core.Documentation() { Summary = "Loads the fermion Hamiltonian for an electronic structure problem. The problem is loaded from a file or passed as an argument." };
             this.Kind = SymbolKind.Magic;
             this.Execute = this.Run;
         }
@@ -113,7 +113,10 @@ public class FermionHamiltonianAddTermsMagic : MagicSymbol
         public FermionHamiltonianAddTermsMagic()
         {
             this.Name = $"%chemistry.fh.add_terms";
-            this.Documentation = new Documentation() { Summary = "Adds terms to a fermion Hamiltonian." };
+            this.Documentation = new Microsoft.Jupyter.Core.Documentation
+            {
+                Summary = "Adds terms to a fermion Hamiltonian."
+            };
             this.Kind = SymbolKind.Magic;
             this.Execute = this.Run;
         }

Chemistry/src/Jupyter/Jupyter.csproj

@@ -10,8 +10,8 @@
     <Description>Microsoft's Quantum Chemistry Libraries Jupyter integration.</Description>
     <Copyright>© Microsoft Corporation. All rights reserved.</Copyright>
     <PackageReleaseNotes>See: https://docs.microsoft.com/en-us/quantum/relnotes/</PackageReleaseNotes>
-    <PackageLicenseUrl>https://github.com/Microsoft/QuantumLibraries/raw/master/LICENSE.txt</PackageLicenseUrl>
-    <PackageProjectUrl>https://github.com/Microsoft/QuantumLibraries/tree/master/Chemistry</PackageProjectUrl>
+    <PackageLicenseUrl>https://github.com/microsoft/QuantumLibraries/raw/main/LICENSE.txt</PackageLicenseUrl>
+    <PackageProjectUrl>https://github.com/microsoft/QuantumLibraries/tree/main/Chemistry</PackageProjectUrl>
     <PackageIcon>qdk-nuget-icon.png</PackageIcon>
     <PackageTags>Quantum Q# Qsharp Jupyter</PackageTags>
     <NoWarn>1591</NoWarn>
@@ -29,6 +29,10 @@
     <PackageReference Include="Newtonsoft.Json" Version="12.0.3" />
   </ItemGroup>
 
+  <ItemGroup>
+    <Compile Include="..\..\Common\DelaySign.cs" Link="Properties\DelaySign.cs" />
+  </ItemGroup>
+
   <ItemGroup>
     <None Include="..\..\..\Build\assets\qdk-nuget-icon.png" Pack="true" Visible="false" PackagePath="" />
   </ItemGroup>

Chemistry/src/Jupyter/WavefunctionMagic.cs

@@ -20,7 +20,7 @@ public class WavefunctionMagic : MagicSymbol
         public WavefunctionMagic()
         {
             this.Name = $"%chemistry.inputstate.load";
-            this.Documentation = new Documentation() { Summary = "Loads Broombridge electronic structure problem and returns selected input state." };
+            this.Documentation = new Microsoft.Jupyter.Core.Documentation() { Summary = "Loads Broombridge electronic structure problem and returns selected input state." };
             this.Kind = SymbolKind.Magic;
             this.Execute = this.Run;
         }

Chemistry/src/Metapackage/Metapackage.csproj

@@ -13,7 +13,7 @@
     <PackageId>Microsoft.Quantum.Chemistry</PackageId>
     <PackageReleaseNotes>See: https://docs.microsoft.com/en-us/quantum/relnotes/</PackageReleaseNotes>
     <PackageLicenseExpression>MIT</PackageLicenseExpression>
-    <PackageProjectUrl>https://github.com/Microsoft/QuantumLibraries/tree/master/Chemistry</PackageProjectUrl>
+    <PackageProjectUrl>https://github.com/microsoft/QuantumLibraries/tree/main/Chemistry</PackageProjectUrl>
     <PackageIcon>qdk-nuget-icon.png</PackageIcon>
     <PackageTags>Quantum Q# Qsharp</PackageTags>
     <NoWarn>1591</NoWarn>

Chemistry/src/Runtime/JordanWigner/JordanWignerClusterOperatorEvolutionSet.qs

@@ -10,7 +10,7 @@ namespace Microsoft.Quantum.Chemistry.JordanWigner {
     open Microsoft.Quantum.Arrays;
 
     /// # Summary
-    /// Computes Z component of Jordan�Wigner string between
+    /// Computes Z component of Jordan–Wigner string between
     /// fermion indices in a fermionic operator with an even
     /// number of creation / annihilation operators.
     ///
@@ -89,7 +89,7 @@ namespace Microsoft.Quantum.Chemistry.JordanWigner {
         let ops = [[PauliX, PauliY], [PauliY, PauliX]];
         let signs = [+1.0, -1.0];
 
-        for ((op, sign) in Zip(ops, signs)) {
+        for ((op, sign) in Zipped(ops, signs)) {
             let pauliString = _ComputeJordanWignerPauliString(Length(qubits), idxFermions, op);
             Exp(pauliString, sign * angle, qubits);
         }
@@ -124,7 +124,7 @@ namespace Microsoft.Quantum.Chemistry.JordanWigner {
         let ops = [[y,y,x,y],[x,x,x,y],[x,y,y,y],[y,x,y,y],[x,y,x,x],[y,x,x,x],[y,y,y,x],[x,x,y,x]];
         let (sortedIndices, signs, globalSign) = _JordanWignerClusterOperatorPQRSTermSigns([p,q,r,s]);
 
-        for ((op, sign) in Zip(ops, signs)) {
+        for ((op, sign) in Zipped(ops, signs)) {
             let pauliString = _ComputeJordanWignerPauliString(Length(qubits), sortedIndices, op);
             Exp(pauliString, globalSign * sign * angle, qubits);
         }
@@ -272,4 +272,3 @@ namespace Microsoft.Quantum.Chemistry.JordanWigner {
 
 }
 
-

Chemistry/src/Runtime/JordanWigner/JordanWignerEvolutionSet.qs

@@ -8,7 +8,7 @@ namespace Microsoft.Quantum.Chemistry.JordanWigner {
     open Microsoft.Quantum.Chemistry;
     open Microsoft.Quantum.Arrays;
 
-    // This evolution set runs off data optimized for a Jordan�Wigner encoding.
+    // This evolution set runs off data optimized for a Jordan–Wigner encoding.
     // This collects terms Z, ZZ, PQandPQQR, hpqrs separately.
     // This only apples the needed hpqrs XXXX XXYY terms.
     // Operations here are expressed in terms of Exp([...])
@@ -134,7 +134,7 @@ namespace Microsoft.Quantum.Chemistry.JordanWigner {
 
                 if (idxFermions[0] < qubitQidx and qubitQidx < idxFermions[3]) {
                     let termPR1 = GeneratorIndex((idxTermType, [1.0]), [idxFermions[0], idxFermions[3] - 1]);
-                    _ApplyJordanWignerPQTerm_(termPR1, angle, new Qubit[0], Exclude([qubitQidx], qubits));
+                    _ApplyJordanWignerPQTerm_(termPR1, angle, new Qubit[0], Excluding([qubitQidx], qubits));
                 }
                 else {
                     let termPR1 = GeneratorIndex((idxTermType, [1.0]), [0, idxFermions[3] - idxFermions[0]]);
@@ -280,4 +280,3 @@ namespace Microsoft.Quantum.Chemistry.JordanWigner {
 
 }
 
-

Chemistry/src/Runtime/JordanWigner/JordanWignerVQE.qs

@@ -39,7 +39,7 @@ namespace Microsoft.Quantum.Chemistry.JordanWigner.VQE {
 
         mutable jwTermEnergy = 0.;
 
-	for ((coeff, op) in Zip(coeffs, ops)) {
+	for ((coeff, op) in Zipped(coeffs, ops)) {
             // Only perform computation if the coefficient is significant enough
             if (AbsD(coeff) >= 1e-10) {
                 // Compute expectation value using the fast frequency estimator, add contribution to Jordan-Wigner term energy
@@ -95,7 +95,7 @@ namespace Microsoft.Quantum.Chemistry.JordanWigner.VQE {
                 mutable compactOp = compactOps[iOp];
 
                 mutable op = ConstantArray(nQubits, PauliI);
-                for ((idx, pauli) in Zip(indices, compactOp)) {
+                for ((idx, pauli) in Zipped(indices, compactOp)) {
                     set op w/= idx <- pauli;
                 }
                 for (i in indices[0]+1..indices[1]-1) {