Tuesday, April 16, 2013

DALTON mol File Input Generator for Open Babel

Because of my new engagement with DALTON, I felt there was a serious lack of availability in the open source tool chain that I am used to: There is no input file generator in Open Babel for DALTON, until now.

Through a series of commits in my own fork of the official Open Babel repository, I've added a basic mol file input generator (and reader too!). The commits have been marked with a pull request to be merged into the official repository, but it looks like it is only updated every now and then. If you want to get all crazy right away, clone my repository and get cracking.

Experienced users with DALTON knows that there are two input files. the molecule file and the DALTON input file (dal file). The mol file contains the coordinates of the atoms, their charge and the basis set for the computation. The dal file tells DALTON what to actually do with the content of the mol file. Thus, the dal file is about the quantum chemistry which is traditionally left out in Open Babel and I've only focused on getting the mol-file ready - most users of DALTON use a single dal file anyways and use different mol files. I guess my own scripts to make easy conversions to and from DALTON are now void (at least partially).

Hooray for Open Source!

Addendum: I should mention that coordinates can also be extracted from DALTON log files. As I myself do not (usually) have a need beyond coordinate extractions I will leave it as is for now.

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