[DFTB-Plus-User] Bug in src/Makefile.common; Feature Request: Pass Arbitrary Input File

Bálint Aradi aradi at uni-bremen.de
Fri Dec 23 12:28:45 CET 2016

Dear Eisuke,

Thanks for the suggestions.

> This just copies binary to the $(INSTALLDIR), which causes error when
> the directory does not exist.
> make install should create $(INSTALLDIR) before the copy, like
>         install -d -m 755 $(INSTALLDIR)

You are right, that would be more comfortable, indeed. However,
'install' is not necessarily a tool, which is available on all Unix
(non-Linux) workstations. So probably we would have to come up probably
with some combinations of 'mkdir' and 'cp' instead.

> 2. Feature Request: Pass Arbitrary Input File
> Currently dftb+ seems to accept no arguments and executes only
> dftb_in.hsd or dftb_in.xml on the current working directory;
> dftb+ raises error if the directory has both of hsd and xml.
> It is convenient if dftb+ accepts an input on other directory or one
> with different name,
> like dftb+ /path/to/dftb_in2.hsd.
> I appreciate if you implement it.

This is something I was also considering. However, I had two objections
so far:

* Handling command line arguments was not standardized in Fortran 95, so
one would have to come up with a compiler dependent solution. This issue
is fortunately solved by now, as Fortran 2003 defines the
get_command_argument() function.

* Is that really helpful for the reproducibility of your scientific
results, if you can specify an arbitrary input file? As the output files
are not prefixed by DFTB+, how do you know, when looking up your results
a few months/years later, which input file was used to create the output
files. As long as the input file name is fixed and must be in the
current folder, you will have to use separate folders for each
calcultion, so things are more or less clear. With the possibility of
specifying an arbitrary input file, things get little bit harder to
follow, don't they?

But, I am not too dogmatic on this, so if there is a wide interest on
that feature, we can easily implement it.

  Best regards,


Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen

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