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Crystal Explorer

17.5

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This package was approved by moderator flcdrg on 6/22/2019.

CrystalExplorer is a versatile and powerful tool for investigating intermolecular interactions and packing in crystalline materials using the full suite of Hirshfeld surface tools and ab initio quantum mechanical calculations. It can be used to investigate many areas of solid-state chemistry including:

  • Intermolecular interactions
  • Polymorphism
  • Effects of pressure and temperature on crystal structures
  • Single-crystal to Single-crystal reactions
  • Analyzing crystal voids
  • Structure-property relationships

By mapping the ab initio quantum mechanical property densities and other distance- and curvature-related metrics on Hirshfeld surfaces, CrystalExplorer provides unique insights into the in-crystal environment.

A recent feature in this version is the ability to display and quantify voids in crystal structures.

License required

CrystalExplorer requires a license to run. One will be provided free with email sign-up under the following conditions:

  • You must be conducting research for peer-reviewed publication at a bone fide degree-granting institution to qualify.
  • You must not use the free version of CrystalExplorer to conduct commercial research, confidential research, or research that is not likely to be published in a peer-reviewed publication.
  • If you publish research including results from CrystalExplorer, you must cite CrystalExplorer as described here.
  • CrystalExplorer is provided as-is, and without warranty of any kind.

To install Crystal Explorer, run the following command from the command line or from PowerShell:

C:\> choco install crystalexplorer

To upgrade Crystal Explorer, run the following command from the command line or from PowerShell:

C:\> choco upgrade crystalexplorer

Files

Hide
  • tools\chocolateyInstall.ps1 Show
    $ErrorActionPreference = 'Stop'  # stop on all errors
    
    $packageName = 'CrystalExplorer'
    
    $url      = 'http://crystalexplorer.scb.uwa.edu.au/downloads/CrystalExplorer-17.5-win32.exe'
    $version  = '17.5'
    $Checksum = 'c825468851224a1a3a64539dec493cff974f2761dba8edd18b211d30acdde33e'
    
    if (${Env:ProgramFiles(x86)}) { $DestDir = ${Env:ProgramFiles(x86)} }
    else { $DestDir = $Env:ProgramFiles }
    
    $InstallArgs = @{
       PackageName    = $packageName
       FileType       = 'exe'
       Url            = $url
       checkSum       = $Checksum
       checkSumType   = 'sha256'
       silentArgs     = '/S' 
       validExitCodes = @(0)
    }
    Install-ChocolateyPackage @InstallArgs
    
    $ShortcutArgs = @{
       ShortcutFilePath = Join-Path ([Environment]::GetFolderPath("Desktop")) "$packageName.lnk"
       TargetPath       = (Get-ChildItem (join-path $DestDir "$packageName*") -include 'cry*.exe' -Recurse).fullname
       Icon             = Join-Path (Split-Path -parent $script:MyInvocation.MyCommand.Path) 'CrystalExplorer.ico'
    }
    Install-ChocolateyShortcut @ShortcutArgs
    
  • tools\chocolateyUninstall.ps1 Show
    $packageName  = 'crystalexplorer'
    $FriendlyName = 'Crystal Explorer'
    
    [array]$key = Get-UninstallRegistryKey -SoftwareName "$FriendlyName*"
    
    if ($key.Count -eq 1) {
       $UninstallArgs = @{
          PackageName     = $packageName
          FileType        = 'exe'
          File            = $key[0].UninstallString
          SilentArgs      = '/S'
          validExitCodes = @(0)
       }
       Uninstall-ChocolateyPackage @UninstallArgs
    
    } elseif ($key.Count -gt 1) {
       Throw "Multiple installs found.  Could not safely uninstall $FriendlyName!"
    } else {
       Write-Host "$FriendlyName not found.  It may have been uninstalled through other actions."
    }
    
    $shortcut = Join-Path ([Environment]::GetFolderPath("Desktop")) "$packageName.lnk"
    
    if (Test-Path $shortcut) {
       Remove-Item $shortcut
    }
    
  • tools\CrystalExplorer.ico

Virus Scan Results

In cases where actual malware is found, the packages are subject to removal. Software sometimes has false positives. Moderators do not necessarily validate the safety of the underlying software, only that a package retrieves software from the official distribution point and/or validate embedded software against official distribution point (where distribution rights allow redistribution).

Chocolatey Pro provides runtime protection from possible malware.

Dependencies

This package has no dependencies.

Package Maintainer(s)

Software Author(s)

  • M.J. Turner
  • J.J. McKinnon
  • S.K. Wolff
  • D.J. Grimwood
  • P.R. Spackman
  • D. Jayatilaka
  • M.A.Spackman

Copyright

Copyright © 2005-2017 The University of Western Australia.

Tags

Release Notes

http://crystalexplorer.scb.uwa.edu.au/wiki/index.php/CrystalExplorer17ReleaseNotes

Version History

Version Downloads Last updated Status
Crystal Explorer 3.1.0.20161202 412 Friday, December 2, 2016 approved
Crystal Explorer 3.1.0.20161122 367 Tuesday, November 22, 2016 approved
Crystal Explorer 3.1 434 Monday, May 9, 2016 approved

Discussion for the Crystal Explorer Package

Ground rules:

  • This discussion is only about Crystal Explorer and the Crystal Explorer package. If you have feedback for Chocolatey, please contact the google group.
  • This discussion will carry over multiple versions. If you have a comment about a particular version, please note that in your comments.
  • The maintainers of this Chocolatey Package will be notified about new comments that are posted to this Disqus thread, however, it is NOT a guarantee that you will get a response. If you do not hear back from the maintainers after posting a message below, please follow up by using the link on the left side of this page or follow this link to contact maintainers. If you still hear nothing back, please follow the package triage process.
  • Tell us what you love about the package or Crystal Explorer, or tell us what needs improvement.
  • Share your experiences with the package, or extra configuration or gotchas that you've found.
  • If you use a url, the comment will be flagged for moderation until you've been whitelisted. Disqus moderated comments are approved on a weekly schedule if not sooner. It could take between 1-5 days for your comment to show up.

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