Downloads:
4,727
Downloads of v 3.1.0.20161202:
650
Last Update:
02 Dec 2016
Package Maintainer(s):
Software Author(s):
- Dylan Jayatilaka
- Daniel Grimwood
- Stephen Wolff
- Mark Spackman
- Josh McKinnon
- Mike Turner
Tags:
crystalexplorer crystallography chemistry molecular visualization admin- Software Specific:
- Software Site
- Software License
- Software Docs
- Software Mailing List
- Package Specific:
- Package Source
- Package outdated?
- Package broken?
- Contact Maintainers
- Contact Site Admins
- Software Vendor?
- Report Abuse
- Download
Crystal Explorer
This is not the latest version of Crystal Explorer available.
- 1
- 2
- 3
3.1.0.20161202 | Updated: 02 Dec 2016
- Software Specific:
- Software Site
- Software License
- Software Docs
- Software Mailing List
- Package Specific:
- Package Source
- Package outdated?
- Package broken?
- Contact Maintainers
- Contact Site Admins
- Software Vendor?
- Report Abuse
- Download
Downloads:
4,727
Downloads of v 3.1.0.20161202:
650
Maintainer(s):
Software Author(s):
- Dylan Jayatilaka
- Daniel Grimwood
- Stephen Wolff
- Mark Spackman
- Josh McKinnon
- Mike Turner
Crystal Explorer 3.1.0.20161202
This is not the latest version of Crystal Explorer available.
- 1
- 2
- 3
All Checks are Passing
3 Passing Tests
Deployment Method: Individual Install, Upgrade, & Uninstall
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:
Deployment Method:
This applies to both open source and commercial editions of Chocolatey.
1. Enter Your Internal Repository Url
(this should look similar to https://community.chocolatey.org/api/v2/)
2. Setup Your Environment
1. Ensure you are set for organizational deployment
Please see the organizational deployment guide
2. Get the package into your environment
Option 1: Cached Package (Unreliable, Requires Internet - Same As Community)-
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
-
Open Source
-
Download the package:
Download - Follow manual internalization instructions
-
-
Package Internalizer (C4B)
-
Run: (additional options)
choco download crystalexplorer --internalize --version=3.1.0.20161202 --source=https://community.chocolatey.org/api/v2/
-
For package and dependencies run:
choco push --source="'INTERNAL REPO URL'"
- Automate package internalization
-
Run: (additional options)
3. Copy Your Script
choco upgrade crystalexplorer -y --source="'INTERNAL REPO URL'" --version="'3.1.0.20161202'" [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="'INTERNAL REPO URL'" --version="'3.1.0.20161202'"
$exitCode = $LASTEXITCODE
Write-Verbose "Exit code was $exitCode"
$validExitCodes = @(0, 1605, 1614, 1641, 3010)
if ($validExitCodes -contains $exitCode) {
Exit 0
}
Exit $exitCode
- name: Install crystalexplorer
win_chocolatey:
name: crystalexplorer
version: '3.1.0.20161202'
source: INTERNAL REPO URL
state: present
See docs at https://docs.ansible.com/ansible/latest/modules/win_chocolatey_module.html.
chocolatey_package 'crystalexplorer' do
action :install
source 'INTERNAL REPO URL'
version '3.1.0.20161202'
end
See docs at https://docs.chef.io/resource_chocolatey_package.html.
cChocoPackageInstaller crystalexplorer
{
Name = "crystalexplorer"
Version = "3.1.0.20161202"
Source = "INTERNAL REPO URL"
}
Requires cChoco DSC Resource. See docs at https://github.com/chocolatey/cChoco.
package { 'crystalexplorer':
ensure => '3.1.0.20161202',
provider => 'chocolatey',
source => 'INTERNAL REPO URL',
}
Requires Puppet Chocolatey Provider module. See docs at https://forge.puppet.com/puppetlabs/chocolatey.
4. 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 by moderator flcdrg on 04 Dec 2016.
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 in the About→CrystalExplorer window in the Application.
- CrystalExplorer is provided as-is, and without warranty of any kind.
$packageName = 'CrystalExplorer'
$Version = '3.1'
if (${Env:ProgramFiles(x86)}) { $InstallDir = ${Env:ProgramFiles(x86)} }
else { $InstallDir = $Env:ProgramFiles }
if (test-path (Join-Path $InstallDir "$packageName$Version")) {
Remove-Item (Join-Path $InstallDir "$packageName$Version") -Recurse -Force
}
$shortcut = Join-Path ([Environment]::GetFolderPath('CommonDesktopDirectory')) "$packageName.lnk"
if (Test-Path $shortcut) {
Remove-Item $shortcut
}
Log in or click on link to see number of positives.
- CrystalExplorer.exe (e2e039e7bae2) - ## / 46
- tonto.exe (b56fb2ff3de8) - ## / 47
- libgcc_s_dw2-1.dll (a46d1688b40c) - ## / 67
- mingwm10.dll (f81f438204e7) - ## / 65
- QtCore4.dll (c0484e10c1d6) - ## / 55
- QtGui4.dll (84725a53fd93) - ## / 58
- QtOpenGL4.dll (7364a01782f0) - ## / 54
- cygwin1.dll (53ccf84b6650) - ## / 57
- CrystalExplorer3.1_Windows-Intel-32bit.zip (672c47c4e48e) - ## / 56
- crystalexplorer.3.1.0.20161202.nupkg (0998e01850ac) - ## / 55
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.
Add to Builder | Version | Downloads | Last Updated | Status |
---|---|---|---|---|
Crystal Explorer 21.5 | 965 | Tuesday, July 13, 2021 | Approved | |
Crystal Explorer 17.5.0.20210711 | 117 | Monday, July 12, 2021 | Approved | |
Crystal Explorer 17.5 | 1571 | Monday, May 8, 2017 | Approved | |
Crystal Explorer 3.1.0.20161202 | 650 | Friday, December 2, 2016 | Approved | |
Crystal Explorer 3.1.0.20161122 | 572 | Tuesday, November 22, 2016 | Approved | |
Crystal Explorer 3.1 | 852 | Monday, May 9, 2016 | Approved |
Copyright © 2004-2010 The University of Western Australia.
This package has no dependencies.
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.