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Downloads:

5,791

Downloads of v 3.10:

440

Last Update:

01 Dec 2017

Package Maintainer(s):

Software Author(s):

  • Cambridge Crystallographic Data Centre

Tags:

ccdcmercury ccdc mercury crystallography chemistry encifer crystal admin

CCDC Mercury (incl. enCIFer)

This is not the latest version of CCDC Mercury (incl. enCIFer) available.

  • 1
  • 2
  • 3

3.10 | Updated: 01 Dec 2017

Downloads:

5,791

Downloads of v 3.10:

440

Maintainer(s):

Software Author(s):

  • Cambridge Crystallographic Data Centre

CCDC Mercury (incl. enCIFer) 3.10

This is not the latest version of CCDC Mercury (incl. enCIFer) available.

  • 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
Learn More

Deployment Method: Individual Install, Upgrade, & Uninstall

To install CCDC Mercury (incl. enCIFer), run the following command from the command line or from PowerShell:

>

To upgrade CCDC Mercury (incl. enCIFer), run the following command from the command line or from PowerShell:

>

To uninstall CCDC Mercury (incl. enCIFer), run the following command from the command line or from PowerShell:

>

Deployment Method:

NOTE

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

  • 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. Copy Your Script

choco upgrade ccdcmercury -y --source="'INTERNAL REPO URL'" --version="'3.10'" [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 ccdcmercury -y --source="'INTERNAL REPO URL'" --version="'3.10'" 
$exitCode = $LASTEXITCODE

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

Exit $exitCode

- name: Install ccdcmercury
  win_chocolatey:
    name: ccdcmercury
    version: '3.10'
    source: INTERNAL REPO URL
    state: present

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


chocolatey_package 'ccdcmercury' do
  action    :install
  source   'INTERNAL REPO URL'
  version  '3.10'
end

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


cChocoPackageInstaller ccdcmercury
{
    Name     = "ccdcmercury"
    Version  = "3.10"
    Source   = "INTERNAL REPO URL"
}

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


package { 'ccdcmercury':
  ensure   => '3.10',
  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.

NOTE

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

Package Approved

This package was approved as a trusted package on 01 Dec 2017.

Description

Mercury offers a comprehensive range of tools for 3D structure visualization and the exploration of crystal packing. With a long pedigree and over 10,000 downloads, Mercury is firmly established as the visualiser of choice within the crystallographic community.

With a vast number of options for customizing display settings Mercury is widely used for the generation of publication-quality images. A Style Manager contains a number of pre-defined display styles for work, publication and presentation and also provides the ability to preserve and share your own custom display settings. Stunning 3D images created using Mercury can be exported in a variety of common formats. In addition, it is possible to render high quality ray-traced images using POV-Ray.

Mercury is able to load structural data from a variety of formats and provides an extensive array of options to aid the investigation and analysis of crystal structures. Generate packing diagrams of any number of unit cells in any direction, define and visualise least-squares and Miller planes, and take a slice through a crystal in any direction. Simulated diffraction patterns can be calculated for any displayed crystal structure. Bravais, Friedel, Donnay and Harker (BFDH) theoretical crystal morphologies can also be viewed.

A unique and key feature of Mercury is the ability to locate and display hydrogen bonds, short non-bonded contacts, and user-specified types of contacts e.g. chlorine...oxygen contacts in the range 2-4Å. By building and exploring networks of intermolecular contacts you will gain an understanding of the key interactions that drive crystal packing.

Mercury is available as a free download. The version of Mercury provided to CSD System subscribers contains some extra functionality, only available to those with a CSD System licence. If your institution has one of these, you may obtain this functionality by registration

License Agreement

In order to download this version of Mercury, you must first read and accept the terms of the licence agreement.

Included software

The latest version of Mercury is only distributed with EnCIFer 1.5.2 incorperated, and the installer drops icons for both on the desktop. Version 1.5.2 of EnCIFer is not downloadable, installable nor uninstallable on its own. The stand-alone, previous version of enCIFer is here](https://chocolatey.org/packages/encifer)


tools\chocolateyInstall.ps1
$PackageName = 'ccdcmercury'
$Version     = '3.10'
$url         = 'https://downloads.ccdc.cam.ac.uk/Mercury/3.10/mercurystandalone-3.10-windows-installer.exe'
$Checksum    = '51a25f4c946838caced12c8b2aa50f21223f20d59d63cb0a9be5e5536ac3b290'

$BitLevel = Get-ProcessorBits
If ($BitLevel -eq '64') {
   $InstallDir = Join-Path ${env:ProgramFiles(x86)} "\CCDC\Mercury $Version"
} else {
   $InstallDir = Join-Path $env:ProgramFiles "\CCDC\Mercury $Version"
}

$InstallArgs = @{
   packageName    = $PackageName
   installerType  = 'exe'
   url            = $url
   checkSum       = $Checksum
   ChecksumType   = 'sha256'
   silentArgs     = '--mode unattended --prefix "' + $InstallDir + '"'
   validExitCodes = @(0)
}

Install-ChocolateyPackage @InstallArgs


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.

Add to Builder Version Downloads Last Updated Status
CCDC Mercury (incl. enCIFer) 2020.1 231 Thursday, May 14, 2020 Approved
CCDC Mercury (incl. enCIFer) 4.3.1 302 Tuesday, March 10, 2020 Approved
CCDC Mercury (incl. enCIFer) 4.3.0 292 Friday, December 20, 2019 Approved
CCDC Mercury (incl. enCIFer) 4.2.0 265 Saturday, September 14, 2019 Approved
CCDC Mercury (incl. enCIFer) 4.1.3 392 Saturday, June 29, 2019 Approved
CCDC Mercury (incl. enCIFer) 4.1.2 226 Saturday, June 1, 2019 Approved
CCDC Mercury (incl. enCIFer) 4.1.0 367 Saturday, March 16, 2019 Approved
CCDC Mercury (incl. enCIFer) 3.10.3 434 Sunday, September 16, 2018 Approved
CCDC Mercury (incl. enCIFer) 3.10.2 317 Friday, June 15, 2018 Approved
CCDC Mercury (incl. enCIFer) 3.10.1 397 Monday, March 12, 2018 Approved
CCDC Mercury (incl. enCIFer) 3.10 440 Friday, December 1, 2017 Approved
CCDC Mercury (incl. enCIFer) 3.9.0.20170508 463 Monday, May 8, 2017 Approved
CCDC Mercury (incl. enCIFer) 3.9 435 Friday, March 10, 2017 Approved
CCDC Mercury 3.8 (incl. enCIFer 1.5.2) 3.8 563 Friday, May 6, 2016 Approved

[Last updated 01 March 2016]

Major new features

New CSD-Community menu providing access to CSD Deposit and Access
Structures services online as well as the CSD Teaching Database,
enCIFer and CellCheckCSD.

New CSD-System menu providing access to searching in WebCSD and ConQuest
as well as integration of geometry analysis using Mogul and interaction
analysis using IsoStar.

CSD-Discovery menu extended to provide direct access to protein-ligand
docking using GOLD, analysis of protein-ligand interactions and flexible
overlay for multiple ligands.

CSD-Materials menu extended to provide direct access to solution of crystal
structures from powder diffraction data using DASH.

Changes - General

POV-Ray output now correctly honours the size, orientation, location,
colour and font of labels from Mercury


Discussion for the CCDC Mercury (incl. enCIFer) Package

Ground Rules:

  • This discussion is only about CCDC Mercury (incl. enCIFer) and the CCDC Mercury (incl. enCIFer) 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 CCDC Mercury (incl. enCIFer), 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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