Downloads:

436

Downloads of v 7.7:

436

Last Update:

06 Jan 2017

Package Maintainer(s):

Software Author(s):

  • Brett Bode

Tags:

wxmacmolplt chemistry GAMESS

wxMacMolPlt

7.7 | Updated: 06 Jan 2017

Downloads:

436

Downloads of v 7.7:

436

Maintainer(s):

Software Author(s):

  • Brett Bode

wxMacMolPlt 7.7

All Checks are Passing

2 Passing Test


Validation Testing Passed


Verification Testing Passed

Details

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

>

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

>

To uninstall wxMacMolPlt, 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 wxmacmolplt -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 wxmacmolplt -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 wxmacmolplt installed
  win_chocolatey:
    name: wxmacmolplt
    state: present
    version: 7.7
    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 'wxmacmolplt' do
  action    :install
  version  '7.7'
  source   'STEP 3 URL'
end

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


Chocolatey::Ensure-Package
(
    Name: wxmacmolplt,
    Version: 7.7,
    Source: STEP 3 URL
);

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


cChocoPackageInstaller wxmacmolplt
{
   Name     = 'wxmacmolplt'
   Ensure   = 'Present'
   Version  = '7.7'
   Source   = 'STEP 3 URL'
}

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


package { 'wxmacmolplt':
  provider => 'chocolatey',
  ensure   => '7.7',
  source   => 'STEP 3 URL',
}

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


salt '*' chocolatey.install wxmacmolplt version="7.7" 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 flcdrg on 07 Jan 2017.

Description

wxMacMolPlt is an open-source, cross-platform (Mac OS X, Linux and Windows) gui for preparing, submitting and visualizing input and output for the GAMESS quantum chemistry package.
#### Features

  • A modern graphics program for plotting 3-D molecular structures and normal modes (vibrations).
  • Reads a variety of file formats including any GAMESS input, log or IRC file, xMol XYZ files, MolDen format files and Chemical Markup Language (CML) files. Also some PDB file support and MDL MolFile support is included.
  • Fast (multi-threaded) on the fly computation of orbitals, densities and molecular electrostatic potentials for display as 2D contour maps or 3D isosurfaces!
    • 2D Contour maps computed live with rotations or animations!
    • Compute orbitals across an animation.
    • Molecular Electrostatic Potentials available either alone or color mapped to a total electron density isosurface.
    • Ability to create density difference maps, or abitrary combinations of densities.
  • Molecular point group symmetry is supported.
  • You may also paste GAMESS and Gaussian-92 style cartesian coordinates directly into the program.
  • Animation of Normal Modes.
  • Animation of IRC's, and DRC's including orbitals.
  • Simple Energy Plots (including geometrical parameters).
  • Simple frequency line graph of frequency versus infrared or Raman intensity.
  • Append multiple GAMESS files together to create a single animation.
  • Build or modify molecules using the graphical molecule builder.
  • Build molecules from scratch using cartesian or internal coordinates
  • GAMESS input file (.inp) builder

tools\chocolateyinstall.ps1
$packageName = 'wxMacMolPlt'
$version = '7.7'

$InstallDir = Split-path (Split-path $MyInvocation.MyCommand.Definition)

$InstallArgs = @{
   PackageName = $packageName
   Url = 'https://uofi.box.com/shared/static/r0jifp0tg0gjc5y51rl9i1dumq3q46nm.zip' 
   Url64 = 'https://uofi.box.com/shared/static/ah3hq3omjz45jm882n5ye8tzg7tq7i6r.zip'
   UnzipLocation = $InstallDir
   checkSum = '391E412CB5AF06E02EF63BD960632D93DDDD5526B68C8A7C0694544FD1DE9757'
   checkSum64 = '2396D0075A229422D9565F1093BFB6B6B84D4098CD83E544E262E4386F21F5B2'
   checkSumType = 'sha256'
}
Install-ChocolateyZipPackage @InstallArgs


$target   = (gci $InstallDir 'wxMacMolPlt.exe' -Recurse).FullName
$shortcut = Join-Path $env:ProgramData "Microsoft\Windows\Start Menu\programs\$packageName.lnk"

Install-ChocolateyShortcut -ShortcutFilePath $shortcut -TargetPath $target
tools\chocolateyUninstall.ps1
$packageName = 'wxMacMolPlt'
$shortcut = Join-Path $env:ProgramData "Microsoft\Windows\Start Menu\programs\$packageName.lnk"
 
if ([System.IO.File]::Exists($shortcut)) {
    Write-Debug "Found the Start menu shortcut. Deleting it..."
    [System.IO.File]::Delete($shortcut)
}

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
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  • 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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