Macs in Chemistry

Insanely Great Science

OS X Molecular DataSheet (XMDS) app updated


The OS X Molecular DataSheet XMDS app has been updated recently. This is a chemically aware spreadsheet editor: it operates on a grid of editable cells, made up of typed columns, that can be molecules, numbers or plain text.

The latest update brings drag and drop, as you might imagine moving cells containing molecules is rather more complicated than numbers or text. You can read full details here



iOS versions in use


Developers often ask me about the versions of operating systems that are used to access the site so I keep an occasional eye on the analytics.

Looking at iOS I notice that version 9 is now appearing at just over 6% of the visitors. Version 8 accounts for around 92% with an occasional visitor still using versions 5-7. Just in case the site visitors are not representative I thought I'd check on the Mixpanel site, they also show >90% using iOS 8 as shown below.

The lack of fragmentation in iOS adoption makes it easy for developers to decide on which version of the operating system they need to support.



Dalton 2015 entry updated


The Dalton2015 suite consists of two separate executables, Dalton and LSDalton. The Dalton code is a powerful tool for a wide range of molecular properties at different levels of theory, whereas LSDalton is a linear-scaling HF and DFT code suitable for large molecular systems, now also with some CCSD capabilities.

Together, the two programs provide an extensive functionality for the calculations of molecular properties at the HF, DFT, MCSCF, and CC levels of theory. Many of these properties are only available in the Dalton2015 suite.

Dalton can be run on a variety of systems running the UNIX operating system. The current release of the program supports Linux, Cray, SGI, and MacOS using GNU or Intel compilers (we plan to publish patches for PGI and XL compilers).. The program is written in FORTRAN 77, FORTRAN 90 and C, with machine dependencies isolated using C preprocessor directives. All floating-point computations are performed in 64-bit precision, but if 32-bit integers are available the code will take advantage of this to reduce storage requirements in some sections.


wxMacMolPlt updated


The popular GUI for GAMESS MacMolPlt has now been renamed and moved to GitHub, wxMacMolPlt is a cross-platform (Mac OS X, Linux and Windows) GUI for preparing, submitting and visualizing input and output for the GAMESS quantum chemistry package. Features include a graphical molecule builder, GAMESS input generation, animation of output and visualization of molecules, normal modes, orbitals and other properties

wxMacMolPlt can be downloaded from here

Bode, B. M. and Gordon, M. S. J. Mol. Graphics Mod., 16, 1998, 133-138. DOI


Periodic Table apps


I notice that the Royal Society of Chemistry have just added another mobile app, the Periodic Table is based on the Periodic table on the RSC website and contains lots of interesting facts about the elements.

periodic table

There are actually a few other Periodic Table apps, including Molar, EleMints, Periodic Table of the Elements, Merck PTE HD, The Chemical Touch, The Elements and my favourite The Elements in Action.

The Elements in Action has videos describing the elements, so if you have ever wanted to know what happens when rubidium is dropped into water this is the app for you, bear in mind however it is a 557MB app.