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InvokeNWChem.psm1 New signature after version upgrade Oct 31, 2018
README.md Ported Invoke-NWChem from collab repo. Oct 31, 2018
qdk-migrate.ps1 New signature after version upgrade Oct 31, 2018
sync.cmd Release 0.3.1810 Oct 29, 2018
updateQDKVersion.sh Release 0.3.1810 Oct 29, 2018

README.md

Quantum Development Kit Utilities

qdk-migrate.ps1

This script requires Windows PowerShell or PowerShell Core to run. Windows PowerShell comes pre-installed with Windows 10. Download PowerShell Core for Windows, macOS, or Linux at https://github.com/PowerShell/PowerShell.

This script helps migrate projects from version 0.2 of the Quantum Development Kit to use version 0.3. Full documentation can be obtained by running one of the following commands:

Get-Help ./qdk-migrate.ps1
Get-Help -Online ./qdk-migrate.ps1

updateQDKversion.sh

This script requires Bash to run. Bash comes pre-installed with macOS, most Linux distributions, and with Windows Subsystem for Linux. To install Bash natively on Windows, we recommend using the version distributed with Git for Windows.

This script updates NuGet package references to the Quantum Development Kit to use a particular version. For example, the following command updates all C# projects in the current directory to use version 0.3.1809.1-preview of the Quantum Development Kit.

./updateQDKVersion.sh 0.3.1809.1-preview

InvokeNWChem.psm1

This module requires Windows PowerShell or PowerShell Core to run. Windows PowerShell comes pre-installed with Windows 10. Download PowerShell Core for Windows, macOS, or Linux at https://github.com/PowerShell/PowerShell.

This PowerShell module provides functionality for invoking NWChem using Docker, and for using NWChem to produce Broombridge documents. To use this PowerShell module, first import it using the Import-Module command:

cd Quantum/utilities
Import-Module InvokeNWChem.psm1

Once imported, additional documentation is available using the Get-Help command:

Get-Help Invoke-NWChemImage
Get-Help Convert-NWChemToBroombridge

For more details about how to install prerequisites and use this module with the quantum chemistry library, please see the following pages:

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