#914 pwscf conversion bug

[Otto Kohulák]

BEWARE: Its my first bug report!

What I have:

OS: Debian 7 32-bit
OpenBabel: 2.3.90
QE: 5.0.2 Revision: 10604

It took me a while but I have found bug & bug source. Well in Quantum espresso after some Revision they have changed the way how pw make outputs. And i will show you how!:

For example I have this this input in pwscf calculator:

In card SYSTEM i specify:
ibrav = 0;
celldm(1) = 1;

in card CELL_PARAMETERS ill specify:
nothing! -> QE will automaticly use as measure units Bohrs.

In output will apear this statement at the start:

 DEPRECATED: no units specified in CELL_PARAMETERS card

and with this line in output babel is unable to read real cell parameters. In olders revisions it will not print this line (for example in Rev. 9000 and older). One solution is comment line that make that statement in source of QE (i did that it is in file /Modules/read_cards.f90).

I hope it is uderstandable :-) i would be nice if someone would fix it. Its really uncomfty to recompile QE after instalation of openBabel.

Thanks!