Mikael Leetmaa comments

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                                            Mikael Leetmaa

Use C++ MPI interfaces instead of C interfaces.

Thanks for the update. It looks really good. I don't have proper MPI testing capabilities at the moment, but as soon as I have I'll test and merge this.

Question about cutoff in CustomRateCalculator

As you have noticed the cutoff is set in primitive cell internal coordinates. I think your best option is to go for a larger cutoff and ignore some of the...