=0A=0A

I like the idea of open software, and in principle I support=0Athe= proposal of having access to the software code for the possibility of full= =0Areview of a theoretical work. However, I feel that this is more wishful= =0Athinking than real scientific life.

=0A=0A

Let=E2=80=99s say that I receive= a manuscript for review that uses=0Aprogram X, which I may have access to = its code now (since I=E2=80=99m the reviewer). Do=0AI have to spend a week = trying to understand its algorithms to check if the=0Afrequencies are corre= ctly calculated? For me, most (if not all) the programs are=0Ain practice b= lack boxes, as I=E2=80=99m hardly a programmer. Therefore, open or closed= =0Asoftware (usually) doesn=E2=80=99t make me any difference, except from a= philosophical perspective.

=0A=0A

<= /div>=0A=0A

Now, let me consider an analogy from ex= perimental chemistry.=0AI have to review a manuscript where the authors tes= ted some compound with a 600=0AMHz NMR. My lab is much more humble, and I o= nly have access to a 400 MHz NMR.=0AId est, I cannot reproduce the results = of the paper that I=E2=80=99m reviewing. Is here=0Aany difference compared = to the theoretical case?

=0A=0A

= =0A=0A

I had in a couple of cases problems to repro= duce the results=0Aof papers, mostly because the authors didn=E2=80=99t pro= vide enough information.=0AHowever, for 100% reproducibility I need 100% th= e same conditions (and a lot of=0Aresources and time). This makes the selec= tion of the software just a small=0Aissue.

=0A=0A

I would like to hear the tho= ughts of other people about this=0Aissue, as I consider the peer reviewing = process a very complex and far from=0Aperfect system.

=0A=0A

= ;

Sebastian

From: Brian.James.Du= ke{:}gmail.com <owner-chemistry(a)ccl.net>
To: "Kozuch, Sebastian " <kozuchs(a)yahoo.= com>
Sent: Friday, O= ctober 14, 2011 11:18 PM
Subject:<= /span> CCL: Science code manifesto

=0A

I just encountered the Science Code Manifesto, which essentially sta= tes
that all computer code used for scientific analysis and modeling sho= uld
be available for review. It appears to have started with the Climat= e
Code Foundation. I encourage you to visit the web site and considerendorsing the Manifesto.

http://sciencecodemanifesto.org/

N= ote that this is not specifying open source code, so GAMESS(US),
GAMESS(= UK), DALTON etc., as well as open source codes such as PSI3 amd
MPQC sat= isfies the points of the manifesto. Of course some other quantum
chemist= ry codes do not. I think we should be putting pressure on the
authors of= such codes to meet the criteria in this manifesto.

Brian.

---1080416818-798398627-1318755958=:51864--