It is clear that the issue of the Science Code
Manifesto
stirred a lot of feelings. I must say that I found this topic almost as
enjoyable as the match between Fortran and C++. I learnt a couple of small
things with this discussion, but all in all I still subscribe to the same ideas
I wrote some days ago:
âI like the idea of open software, and in principle
I
support the proposal of having access to the software codeâ However, I feel
that this is more wishful thinking than real scientific life.â
âOpen or closed software (usually) doesnât make
me any
difference, except from a philosophical perspective.â
I think of myself as a pragmatic guy. That means that as
much as I like GPL and open software, I am prepared to pay for a close program
that
works better. And I dare to say most of the computational chemists try not to
dive into the code anyway, as we only want to obtain an energy value, and not
understand how the Roothaanâs equations were implemented.
Let me rescue one thought that appeared (sorry I
donât
remember the name of the author): âReproducibility lies in the possibility
of
obtaining similar values, not necessarily with the same programâ. So, if
for
example I wrote down in the paper the functional and the basis set, that should
be enough for reproducibility of the geometry (although a good
researcher should help his community by giving much more information). If
programs X and Y give very different bond distances, then clearly one of them
is doing wrong its work. Who cares about the code if itâs a crappy code
anyway?
It is not reproducible, and that is death according to the scientific method.
I still think that we must compare ourselves with the
experimental chemistry world, and donât make a special epistemological
rules for
computational science. If I use a specific NMR, nobody will ask me to publish
the designs of the equipment including the Fourier transform algorithm and the
crystal structure of the superconductor (which I donât have anyway); I must
only write down the model and frequency of the machine. Should we ask more from
the theoreticians?
Let me be repetitive:
âI like the idea of open software, and in principle
I
support the proposal of having access to the software codeâ However, I feel
that this is more wishful thinking than real scientific life.â
Now back to my calculations. From time to time we must
stop
arguing and make a bit of real work.
Best,
Sebastian