Downloads:

3,219

Downloads of v 21.5:

55

Last Update:

13 Jul 2021

Package Maintainer(s):

Software Author(s):

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

Tags:

crystalexplorer crystallography chemistry molecular visualization admin

Crystal Explorer

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21.5 | Updated: 13 Jul 2021

Downloads:

3,219

Downloads of v 21.5:

55

Maintainer(s):

Software Author(s):

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

  • 1
  • 2
  • 3
Crystal Explorer 21.5

  • 1
  • 2
  • 3

All Checks are Passing

3 Passing Tests


Validation Testing Passed


Verification Testing Passed

Details

Scan Testing Successful:

No detections found in any package files

Details

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

>

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

>

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

>

NOTE: This applies to both open source and commercial editions of Chocolatey.

1. Ensure you are set for organizational deployment

Please see the organizational deployment guide

  • Open Source or Commercial:
    • Proxy Repository - Create a proxy nuget repository on Nexus, Artifactory Pro, or a proxy Chocolatey repository on ProGet. Point your upstream to https://community.chocolatey.org/api/v2. Packages cache on first access automatically. Make sure your choco clients are using your proxy repository as a source and NOT the default community repository. See source command for more information.
    • You can also just download the package and push it to a repository Download

3. Enter your internal repository url

(this should look similar to https://community.chocolatey.org/api/v2)

4. Choose your deployment method:


choco upgrade crystalexplorer -y --source="'STEP 3 URL'" [other options]

See options you can pass to upgrade.

See best practices for scripting.

Add this to a PowerShell script or use a Batch script with tools and in places where you are calling directly to Chocolatey. If you are integrating, keep in mind enhanced exit codes.

If you do use a PowerShell script, use the following to ensure bad exit codes are shown as failures:


choco upgrade crystalexplorer -y --source="'STEP 3 URL'"
$exitCode = $LASTEXITCODE

Write-Verbose "Exit code was $exitCode"
$validExitCodes = @(0, 1605, 1614, 1641, 3010)
if ($validExitCodes -contains $exitCode) {
  Exit 0
}

Exit $exitCode

- name: Ensure crystalexplorer installed
  win_chocolatey:
    name: crystalexplorer
    state: present
    version: 21.5
    source: STEP 3 URL

See docs at https://docs.ansible.com/ansible/latest/modules/win_chocolatey_module.html.


chocolatey_package 'crystalexplorer' do
  action    :install
  version  '21.5'
  source   'STEP 3 URL'
end

See docs at https://docs.chef.io/resource_chocolatey_package.html.


Chocolatey::Ensure-Package
(
    Name: crystalexplorer,
    Version: 21.5,
    Source: STEP 3 URL
);

Requires Otter Chocolatey Extension. See docs at https://inedo.com/den/otter/chocolatey.


cChocoPackageInstaller crystalexplorer
{
   Name     = 'crystalexplorer'
   Ensure   = 'Present'
   Version  = '21.5'
   Source   = 'STEP 3 URL'
}

Requires cChoco DSC Resource. See docs at https://github.com/chocolatey/cChoco.


package { 'crystalexplorer':
  provider => 'chocolatey',
  ensure   => '21.5',
  source   => 'STEP 3 URL',
}

Requires Puppet Chocolatey Provider module. See docs at https://forge.puppet.com/puppetlabs/chocolatey.


salt '*' chocolatey.install crystalexplorer version="21.5" source="STEP 3 URL"

See docs at https://docs.saltstack.com/en/latest/ref/modules/all/salt.modules.chocolatey.html.

5. If applicable - Chocolatey configuration/installation

See infrastructure management matrix for Chocolatey configuration elements and examples.

Private CDN cached downloads available for licensed customers. Never experience 404 breakages again! Learn more...

This package was approved as a trusted package on 13 Jul 2021.

Description

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.

tools\chocolateyInstall.ps1
$ErrorActionPreference = 'Stop'

$InstallArgs = @{
   PackageName    = $env:ChocolateyPackageName
   FileType       = 'exe'
   Url64bit       = 'https://crystalexplorer.sfo2.cdn.digitaloceanspaces.com/downloads/CrystalExplorer-21.5-windows-x86_64.exe'
   checkSum64     = '320c450ea5b0de6560ddf55f4f9b0de47dcb8c047a1ad98b8c81f3b87f22ebf4'
   checkSumType   = 'sha256'
   silentArgs    = "/VERYSILENT /SUPPRESSMSGBOXES /NORESTART /SP- /LOG=`"$($env:TEMP)\$($env:ChocolateyPackageName).$($env:chocolateyPackageVersion).Install.log`""
   validExitCodes = @(0)
}
Install-ChocolateyPackage @InstallArgs

tools\CrystalExplorer.ico
 

Log in or click on link to see number of positives.

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.

Version Downloads Last Updated Status
Crystal Explorer 17.5.0.20210711 24 Monday, July 12, 2021 Approved
Crystal Explorer 17.5 1421 Monday, May 8, 2017 Approved
Crystal Explorer 3.1.0.20161202 536 Friday, December 2, 2016 Approved
Crystal Explorer 3.1.0.20161122 477 Tuesday, November 22, 2016 Approved
Crystal Explorer 3.1 706 Monday, May 9, 2016 Approved

This package has no dependencies.

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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