Macs in Chemistry

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Scientific Applications under Yosemite (Update 18)

 

Whilst there are many sites that track the compatibility on common desktop applications, it is often difficult to find out information about scientific applications. Given that this seems to be such a major upgrade I thought I’d set up a spare machine to test applications before I update my main machine. I’ll update the list regularly and feel free to send in information.

I have a number of applications/libraries/toolkits installed using Homebrew and installed in usr/local, this is known to cause extended installation times for Yosemite. So don’t worry if it appears the install is stuck at 1 min remaining.

If you do use Homebrew then it is worth updating

brew update
brew upgrade

Aabel 3 appears to be working fine

BBEdit version 10.5.13 and newer are compatible with Yosemite

Beaker all seems OK

Ch Professional offers numerical computing and plotting which works for Yosemite.

ChemBioDraw versions 12, 13 and 14 all function as before. In particular round-trip editing still works! There are a couple of issues emerging * Sometimes it becomes "almost" unresponsive. Quiting and reopening the application usually fix the problem. * There is a frequent crash on quit. * Sometimes the popup window for "save as" is too large and the "save" and "cancel" buttons get outside the screen.

ChemDoodle all seems to work fine

Chimera aka UCSF Chimera versions 1.10 and higher are working on Yosemite.

Conquest and  Mercury from CCDC works fine but you may need to reinstall Quartz (see below)

COMSOL 5.0 works out of the box on Mac OS X 10.10 Yosemite. We now have instructions and a patch for installing and running COMSOL 4.4 Update 2 on Mac OS X 10.10 Yosemite. You can find the instructions at www.comsol.com/support/updates/comsol44p3 COMSOL 5.0 works out of the box on Mac OS X 10.10 Yosemite.

Cresset report that after testing that Torch, Spark, Forge and Blaze appear to be compatible with Yosemite, the only cosmetic issues are due to a couple of as yet unresolved bugs in QT here.

Cytoscape 3.1.1 seems to be working fine

DataWarrior no issues

EndNote X7.2 works well with Yosemite.

Findings Electronic Notebook no issues, only small issue is that the ‘+’ button of the window does not trigger full-screen, though it can still be done via the Window menu.

Graph Builder has been updated to support Yosemite, the movies at http://www.vvidget.org show Graph Builder on Yosemite and also show how to build a custom data visualization application using Xcode, the Swift programming language and Graph Builder and a link to the Xcode project files to build the app.

Gravity Lab updated to allow printing under Yosemite.

IDL 8.2 and earlier gags on a missing reference in libPng.dyld, but IDL 8.3 and later is OK

Igor Pro version 6.3.5.5 works fine

iNMR no problems reported

LabQuest Viewer has preliminary support for Yosemite.

MacVector 13.0.6 No significant issues reported

Maestro 10.10 and the rest of Schrödinger Release 2014-4 are all Yosemite-compatible

Marvin Marvin, Instant JChem, and JChem suite all work but require Java 7 (available here http://support.apple.com/kb/DL1572

Mathematica no issues reported

Matlab 2014b works fine, 2012a thru 2014a need patching (directions available from Mathworks support site. Older versions will not run at all..

MOE works fine but you may need to reinstall Quartz (see below), no problems reported with running the license server under Yosemite.

OpenBabel no issues so far

Opsin all works fine

OSRA no issues

Papers Current version is compatible but not optimised, they hope to have a beta out of a substantially redesigned version next week.

Pro Fit 6.2 appears to work fine.

PhySyCalc - The only scientific and engineering calculator on the app store with units just updated.

Pybel no issues reported

PyCharm works fine

Pymol All these are confirmed to work:

  • MacPyMOL 1.7.2.3
  • MacPyMOLX11Hybrid 1.7.2.3 after XQuartz reinstall (see below)
  • Open-Source PyMOL with homebrew

Known issues with MacPyMOL: - Movie export broken. Edu-only-PyMOL (free Student version) Does not work.(Now updated to work with Yosemite)
No reports so far about about - Other legacy versions (0.99 etc.) Apparently progam will not open - Open-Source PyMOL with fink or macports

PyRx 0.8 for docking works fine

RDkit no issues reported

RMN - multi-dimensional signal processing for Bruker NMR, Varian/Agilent NMR, JEOL NMR, Tecmag NMR, Chemagnetics Spinsight, and one-dimensional JCAMP datasets.

SeeSAR all seems to be working fine

Sente 6.7.8 seems to run fine, except that it cannot open a reference library from the File > Open... dialog box. Workaround is to open from Finder.

SMARTCyp downloaded app runs fine.

Spartan 14 does not work because the Sentinel drivers are broken in Yosemite. The problem is NOT with Spartan, it is with the SafeNet developed Sentinel Run-Time Environment driver (the license manager). SafeNet has not given a definitive date when they will release an updated driver with Yosemite compatibility, but they are working on this. Best advice is to not upgrade but if you have to then contact support@wavefun.com for a temporary alternative license procedure.

Torch no issues

VarSeq no issues

Vortex Upgraded when the developer preview came out.  All works fine

The VVI products work well enough on Yosemite, but I'd like to achieve a higher level of quality for Yosemite (and iOS/iPad). There is an ongoing beta program for this product: https://itunes.apple.com/us/app/graph-ide/id904733611?mt=8 which is Graph Builder reincarnated on the iPad. There is also a beta program ramping for Graph Builder on Yosemite: https://itunes.apple.com/us/app/graph-builder/id470597599?mt=12 but a last minute interaction bug with Yosemite has delayed that for perhaps a few days. Please feel free to broadcast this information as you see fit. Beta program participation should be directed to support@vvi.com

VMD no issues reported

WHICHCyp downloaded app runs fine

Wizard Pro is fully Yosemite compatible

XQuartz it seems the Yosemite installer deleted the symlink between /opt/X11 and /usr/X11; you can either reinstall Quartz or try "ln -s /opt/X11 /usr/X11"

Updated 25 November 2014

Comments

Scientific Applications under Yosemite

 

I’ve continued to update the Scientific Applications under Yosemite we are now up to the 18th update. Many thanks for the people who have contributed.

With over 5,000 people viewing the page it is clearly pretty useful.

Comments

iOS8 now over 60%

 

The excellent mixpanel continue to monitor iOS8 uptake among other things. iOS adoption is now over 60% with the steady decline in iOS7 continuing.

screenshot

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PyCharm

 

I must admit I’m a big fan of BBEdit for all my text editing, Markdown and python programming but I still keep an eye out for interesting alternatives. I was recently sent a link to PyCharm a Python IDE. PyCharm’s code editor provides support for Python, JavaScript, CoffeeScript, TypeScript, CSS, and a number of other languages. What caught my eye was the recently added support for iPython notebooks, with PyCharm 4 you can perform all the usual IPython Notebook actions with *.ipynb files. Everything you’re used to doing with the ordinary IPython Notebook is now supported inside PyCharm.

ipythonnotebook

Another very useful features for scientific programming is the NumPy array viewer to easily get a graphical view of a NumPy array and support for matplotlib.

There is a really comprehensive support section that includes demos and screencasts .

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Chemistry Keyboard for iOS

 

With iOS 8 Apple now support third party custom keyboards

A custom keyboard replaces the system keyboard for users who want capabilities such as a novel text input method or the ability to enter text in a language not otherwise supported in iOS.

The Chemistry Keyboard allows users to enter chemical formulae, equations etc without having to struggle entering subscripts etc. Whilst the chemistry keyboard is an app in itself it also allows you to use the custom keyboard with other applications.

You can read more details here.

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