Downloads:

2,178

Downloads of v 3.9:

268

Last Update:

3/10/2017

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.

3.9 | Updated: 3/10/2017

Downloads:

2,178

Downloads of v 3.9:

268

Maintainer(s):

Software Author(s):

  • Cambridge Crystallographic Data Centre

CCDC Mercury (incl. enCIFer) 3.9

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

All Checks are Passing

2 Passing Test


Validation Testing Passed


Verification Testing Passed

Details

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:

>

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://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://chocolatey.org/api/v2)

4. Choose your deployment method:


choco upgrade ccdcmercury -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 ccdcmercury -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 ccdcmercury installed
  win_chocolatey:
    name: ccdcmercury
    state: present
    version: 3.9
    source: STEP 3 URL

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

Coming early 2020! Central Managment Reporting available now! More information...


chocolatey_package 'ccdcmercury' do
  action    :install
  version  '3.9'
  source   'STEP 3 URL'
end

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


Chocolatey::Ensure-Package
(
    Name: ccdcmercury,
    Version: 3.9,
    Source: STEP 3 URL
);

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


cChocoPackageInstaller ccdcmercury
{
   Name     = 'ccdcmercury'
   Ensure   = 'Present'
   Version  = '3.9'
   Source   = 'STEP 3 URL'
}

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


package { 'ccdcmercury':
  provider => 'chocolatey',
  ensure   => '3.9',
  source   => 'STEP 3 URL',
}

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


salt '*' chocolatey.install ccdcmercury version="3.9" 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 by moderator AdmiringWorm on 3/13/2017.

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     = '3.9'
$url         = 'https://downloads.ccdc.cam.ac.uk/Mercury/3.9/mercurystandalone-3.9-windows-installer.exe'
$Checksum    = '2a683404255bee05747e797816ea51bbae368c58f8201037fd6c4b47b416df20'

$BitLevel = Get-ProcessorBits
If ($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
   silentArgs     = '--mode unattended --prefix "' + $InstallDir + '"'
   validExitCodes = @(0)
}

Install-ChocolateyPackage @InstallArgs


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
CCDC Mercury (incl. enCIFer) 4.1.3 202 Saturday, June 29, 2019 Approved
CCDC Mercury (incl. enCIFer) 4.1.2 63 Saturday, June 1, 2019 Approved
CCDC Mercury (incl. enCIFer) 4.1.0 150 Saturday, March 16, 2019 Approved
CCDC Mercury (incl. enCIFer) 3.10.3 238 Sunday, September 16, 2018 Approved
CCDC Mercury (incl. enCIFer) 3.10.2 151 Friday, June 15, 2018 Approved
CCDC Mercury (incl. enCIFer) 3.10.1 210 Monday, March 12, 2018 Approved
CCDC Mercury (incl. enCIFer) 3.10 225 Friday, December 1, 2017 Approved
CCDC Mercury (incl. enCIFer) 3.9.0.20170508 287 Monday, May 8, 2017 Approved
CCDC Mercury (incl. enCIFer) 3.9 268 Friday, March 10, 2017 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

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  • 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.
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  • Tell us what you love about the package or CCDC Mercury (incl. enCIFer), or tell us what needs improvement.
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