[Wien] some thoughts after spending a working day with WIEN2K

[Markus Kaukonen]

Dear Wien2K,

Some suggestions after my first (rather frustating) day with wien2k:

1) a) Distribute binaries for common architechtures (see
http://www.turbomole.com/)
    b) additionally profide a configure script to figure out your
system setup and making a basic Makefile.
        http://www.gnu.org/software/autoconf/manual/html_node/index.html#Top
    c) check that the installation instructions are upto-date (now in
the gfortran installation there is some confusing 'goto' library,
        a non-existing www-address for this library is given -> even
more confusing)
2) Provide a proper test cases in order to see whether programs work
correctly (see  http://www.turbomole.com/)
3) Provide example inputs (see  http://www.turbomole.com/)
4) Provide tutorials (see http://ambermd.org/tutorials/)
5) Provide clear documentation (see https://wiki.fysik.dtu.dk/ase/)
    This is probably rather ok as it is, but for instance I was not able to use
     converter xyz2struct based on the manual, one had to look at the
source code.
6) It seems that w2web is too easy to use as black box. There should
be more links to documentation
    directly from the w2web.
7) Mailing list seems to be pretty passive, lots of questions with no answers.

Probably there is no alternative for this program for certain
problems, so paying $$$ may be justified.

Finally: its easy to criticise, hard to build.

Terveisin, Markus

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