Macs in Chemistry

Insanely Great Science

Scientific Applications under Big Sur: Update 5

 

General Issues with Big Sur

If you want an overview of Big Sur I'd recommend the excellent arstechnica review.

Apple has officially confirmed that the following Macs are compatible with Big Sur.

  • MacBook (2015 or newer)
  • MacBook Air (2013 or newer)
  • MacBook Pro (Late 2013 or newer)
  • Mac mini (2014 or newer)
  • iMac (2014 or newer)
  • iMac Pro (2017)
  • Mac Pro (2013 and later)

In addition there is issue of the new Apple Silicon Macs with the new Apple M1 chip, if there is specific information about the new machines I've included it.

Snazzy Labs has an interesting commentary on the new Apple Silicon machines and promises a in depth technical review of all 3 models they have on order. The first reviews on Apple Silicon are now in

Scientific Applications

I've contacted all developers I know and their responses to date are shown below.

4-Peaks no known issues

Absoft Absoft Pro Fortran 2021 For macOS and OS X Fully compatible with macOS Big Sur (11.0)

alvaDesc We tested all our products and all of them work properly on MacOS Big Sur.

Amsterdam Modeling Suite As we only just finished our 2020 release our developers didn't dare switching to Big Sur yet. I can try on my own macbook shortly.

Anaconda seems to be working fine.

APE make sure you download the 64-bit version

Avogadro Been running Big Sur betas for a while - everything works. The next beta of Avogadro v2 will have some interface tweaks that are more noticeable on Big Sur (e.g., warning dialogs changed to be Mac-native). Don't yet have universal binaries, but working on it for Open Babel and Avogadro v2 betas (e.g. 1.94). Should still work fine on Apple Silicon computers.

BBEdit version 13 is compatible with macOS Big Sur. BBEdit 13.5 adds support for Apple Silicon

Brainsight macOS 11 Big Sur is coming out very soon, but do not upgrade your Mac yet, because Brainsight is not yet compatible with Big Sur

ChemAxon Most of our software in general requires Java, so as long as the appropriate Java version is installed, there should be no problem.

ChemDraw current version products (ChemDraw Professional 20.0.0.48 and ChemDraw Prime 20.0.0.48) supported with Mac OSX Catalina (v20.0 qualified with Mac OS 11.0 Beta)

ChemDoodle “The latest versions of ChemDoodle 2D (v11) and ChemDoodle 3D (v6) are fully supported on macOS Big Sur (macOS 10.16/11.0) and there are no known issues. In addition to supporting the operating system update, ARM based Macs (like those just released with the new Apple Silicon chip) are also fully supported for ChemDoodle 2D and ChemDoodle 3D with no known issues."

Conquest and Mercury from CCDC The full CSD software portfolio, including Mercury, ConQuest, Mogul, GOLD, CSD-CrossMiner, the CSD Python API and other components, has been tested and is not currently compatible with macOS Big Sur. Please note that our upcoming 2020.3 CSD Release will not be compatible with macOS Big Sur at point of release. We are working hard on a series of improvements to make our software portfolio compatible and fully supported, which we will make available to users as an update as soon as possible. In the meantime, a number of enhancements have been made to our products to simplify the configuration of and support specifically on macOS platforms. Examples are the removal of XQuartz as a dependency and removal of the need to run an X windows display for full use of the CSD Python API. These enhancements will be incorporated in future CSD software releases."

Cresset testing underway

CrystalMaker Works swimmingly! We’ve tested all our software on Big Sur - including a machine with Apple Silicon - and are happy to confirm full compatibility for CrystalMaker 10.5.5, SingleCrystal 4.1.0 and CrystalDiffract 6.8.5. Free updates to CrystalMaker 10.5.5 and SingleCrystal 4.1.0 were released yesterday morning and are recommended for anyone using “Big Sur”.

We are also very-pleased to announce the immediate availability of SingleCrystal 4.1 for Apple Silicon: this is our first Universal Binary and provides 100% native performance on the new Apple Silicon Macs, as well as 100% native performance on Intel.

As one of the vanishingly-few Mac science developers left, we’re proud of our reputation of developing genuine, native Mac apps. We’ve been doing this for over 25 years now and this is our fourth Mac hardware platform! (we’ve gone from Motorola 68K to PowerPC to Intel and now to Apple Silicon).

CYLView 1.0 does not work under Catalina.

DataWarrior Seems to be working fine.

Delta We are working on an update for Delta and will post it as soon as it is available.

DEVONagent

DEVONthink version 3 is 64-bit compliant

Elemental

EndNote We are in the process of testing and we will be updating our Compatibility page once our testing is complete.

EnzymeX no issues reported

EverNote

Findings no issues reported

Fujitsu ScanSnap .

GAMESS

Gaussaian As far as we can tell so far, both of our current releases, Gaussian 16 rev. C.01 and GaussView 6.1.1 for macOS 64-bit Intel CPUs, run normally on macOS Big Sur. We do not have any reports of problems so far. We do not have a native port for Apple Silicon chips for either G16 or GaussView 6. However, for now, both of the Intel binaries that I mentioned above should run on Apple Silicon using Rosetta 2. We have not done full certification on the Apple Silicon at this point but Apple claims that Rosetta 2 should be capable of handling running existing binaries for Intel chips.

Highlights The PDF Reader for Research, updated for Big Sur with version 2020.3. Big Sur also fixes an annoying issue from PDFKit on Catalina where superscript text (e.g. citations) would break text selection.

Homebrew For most seems to work fine, remember to reinstall Xcode command line tools.

All the ICM products are compatible with Big Sur:

Other products that are compatible include:

IDL

Igor Pro Igor Pro 8.04 is the first version of Igor that is notarized and includes notarized WaveMetrics XOPs. We therefore recommend that you run Igor Pro 8.04 if you are using macOS 10.15 or macOS 11.0.

iNMR

JalView Jalview works on macOS 11.0 Big Sur!

KaleidaGraph

KNIME We are testing the upcoming version 4.3 of KNIME Analytics Platform against Big Sur and plan to have it supported by the time we do that release in the first week of December.

Manuscripts no issues reported

Matlab MATLAB is compatible with macOS 11 (Big Sur) from release R2020b onwards, support for Apple Silicon is in development

Mathematica no issues for latest version. testing on Apple Silicon underway

Mendeley no issues reported

Microsoft Office Microsoft has announced that Office 365 is ready for Big Sur - Apple Silicon M1 Macs will use Rosetta 2 for now

Mnova The current version of Mnova LiteCDE is compatible with MacOS Big Sur

NAG Fortran compiler Fortran compiler for Apple Silicon Macs now available to download

MOE Our initial tests showed no issues with this version.

MOPAC

Papers no issues reported

Parallels Parallels 16 is ready for Big Sur. Older Parallels Desktop versions only partially support working on macOS Big Sur due to technical reasons may experience issues depending on the configuration.

PGOPHER

pro Fit

PYMOL On Intel Macs with macOS 11, PyMOL works fine, no known issues. We have not tested Apple Silicon (M1) yet.

Python Python 2.7 is no longer included - use Python 3 instead Python works fine on Apple Silicon and is "mad fast!".

QMForge 2.4 does not support Big Sur yet

R The front page of a CRAN site has a link ‘Download R for (Mac) OS X’. Click on that, then download the file R-4.0.3.pkg and install it. This runs on macOS 10.13 and later on Intel CPU20 (High Sierra, Mojave, Catalina, Big Sur, …).

RDKit All seems fine (Note: -Python 2.7 is no longer supported - use Python 3 instead)

Samson SAMSON 2020 R3 (the latest release) works on Big Sur.

Schrodinger Upgrading to macOS 11 will cause existing Schrödinger Suite releases to fail to run. We are hard at work to address this incompatibility and expect to extend support to macOS 11 in an upcoming Schrödinger Suite release

SeeSAR now updated to support Big Sur.

Sketch With version 70 release, we’re excited to introduce a UI redesign that fits right in with the new macOS Big Sur design language. It’s the same Sketch you know and love, but with every detail reconsidered — from a full-height sidebar, to a refreshed Inspector, and all-new iconography throughout the app.

Spartan Full testing on Big Sur has not been completed at this point expect to have a positive answer with regards to Big Sur by next week.

SPSS The current release IBM SPSS Statistics 27.0.1 and the current IBM SPSS Statistics Subscription release build 1.0.0.0.1447 will run on MAC OSX 11 Big Sur in translation mode.

Stardrop We haven't yet completed a full test cycle, but we have not seen any issues and don't anticipate any.

Swiss-PdbViewer Swiss-PdbViewer is a 32 bits application and will * NOT * run.

TensorFlow and TensorFlow Addons This pre-release delivers hardware-accelerated TensorFlow and TensorFlow Addons for macOS 11.0+. Native hardware acceleration is supported on Macs with M1 and Intel-based Macs through Apple’s ML Compute framework.

UCSF Chimera ChimeraX v1.1 does not work on MacOS 11.0 (Big Sur), but this problem has been fixed in v1.1.1 and the daily build.

VMD there interface issues under Big Sur

VMD

VMWare In preparation for the next major version of macOS 11.0 Big Sur, VMware has made full use of Apple’s hypervisor and other APIs, removing the need for kernel extensions and supporting macOS 11 as both host and guest.

Vortex Vortex works perfectly on Intel Macs under Big Sur, on Apple Silicon currently Elemental crashes.

WINE

Wizard In general works fine, some issue with older work books.

wxMacMolPlt

Xcode need to update to latest version. Remember to reinstall command line tools

XQuartz OpenGL and OpenCL are still here, even on Apple Silicon Macs

I’ll add more updates later, feel free to contact me and thanks for the comments to date.

Last update 26 November 2020

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First few reviews of Apple Silicon

 


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