CCL: Science code manifesto

 Sent to CCL by: Christopher Cramer [cramer|umn.edu]
 As I grow older, I carve notches into a stick each time Fortran vs. C++ and
 open-source vs. purchased executables comes up on CCL. It's getting to where
 I'll soon need a new stick.
 Personally, I think there is a middle ground in this doctrinaire argument (the
 latter one -- I simply ignore the Fortran vs. C++ one). Let us accept that all
 scientific reports accepted by reputable disseminators of information should be
 reproducible, as a matter of principle. But, let's also be serious -- after you
 read a fascinating paper on some conclusions derived from a complicated
 femtosecond spectroscopy experiment, are you going to spend $2M to build your
 own seriously decked out laser table in order to verify that the critical Figure
 6 of the paper is not fabricated? Are you going to insist that the author shut
 his or her lab down for a week while you come and demand your sacred right to
 reproduce the experiment on his or her existing table? At some level, if only
 for the sake of efficiency, one must have some trust in one's colleagues'
 scientific integrity -- and, in those rare instances where someone DOES
 fabricate results, if they are actually INTERESTING results, then some other
 group somewhere WILL put together the analogous laser and publish competing
 results and the community will sort it all out the way it did with cold fusion,
 polywater, plastic fantastic, etc.
 As for computational chemistry, my opinion would be that all theories/models
 MUST be reported in the literature in a sufficiently detailed manner that
 someone skilled in the art (to borrow Jim Kress' phrase taken from IP law) COULD
 implement them into code (assuming the goal is to report future results from
 that new theory/model). That implementation might be nowhere near as fast as a
 proprietary one, but it allows results to be checked. If results FAIL to agree
 with a proprietary code, that's certainly a legitimate thing to note in a
 publication and that will likely inspire a third party to try it -- or the
 for-profit organization to revisit its code -- and the community will sort it
 out.
 Advocacy for all code being open-source is a values-based activity -- and I
 would not want to imply that I denigrate the philosophy underlying such
 advocacy. I will say, however, that the success of the scientific endeavor does
 not depend so critically upon it that its value is self-evident.
 Chris
 --
 Christopher J. Cramer
 Elmore H. Northey Professor
 University of Minnesota
 Department of Chemistry
 207 Pleasant St. SE
 Minneapolis, MN 55455-0431
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 (website includes information about the textbook "Essentials
     of Computational Chemistry:  Theories and Models, 2nd Edition")