[ase-users] Reading Formula from CONTCAR

[Gaël Donval]

Oh, I see. I think there is a misunderstanding somewhere. I answered to
the list, the purpose being to give Mark a way to read his CONTCAR
file. 

I responded to your e-mail (instead of Mark's) because I was in a hurry
and read "ase.io.vasp.read_vasp()" instead of "...write_vasp()". So I
said what Mark needs is already in the SVN trunk and gave the steps to
install it. Sorry if I offended you.

About VASP default format, 5.x format is definitely cleaner. Maybe it's
time to think about a proper (optional) configuration/preference file
for ase?

Gaël

Le mercredi 24 avril 2013 à 23:52 +0300, Janne Blomqvist a écrit :
> On 2013-04-24 15:44, Gaël Donval wrote:
> >> The ase vasp io code can write both 4.x and 5.x version files, although one needs to call ase.io.vasp.write_vasp() directly - there is a keyword argument 'vasp5' specifying whether the format should be 5.x. It defaults to False.
> >>
> >> In case most users are using 5.x these days I suppose a case can be made for making the 5.x format the default? OTOH vasp 5.x IIRC can parse 4.x POSCAR files, whereas the opposite is not possible.
> >
> > It's already in the SVN trunk. The CONTCAR reader tries to read VASP 5
> > format and if it fails, it falls back to the old VASP 4 format.
> 
> I know, since I wrote it; from the svn log:
> 
> ------------------------------------------------------------------------
> r2645 | jblomqvist | 2012-06-08 14:08:40 +0300 (Fri, 08 Jun 2012) | 2 lines
> 
> Provide an optional argument to write out a VASP 5.x POSCAR format file.
> 
> ------------------------------------------------------------------------
> r2644 | jblomqvist | 2012-06-08 13:57:19 +0300 (Fri, 08 Jun 2012) | 7 lines
> 
> Use VASP 5.x information about atomic symbols if available.
> 
> In the VASP 5.x POSCAR format the most reliable way to determine the
> atomic symbols is to use the information on the fifth line in the
> file. Thus, fall back to the various heuristics only after we detect
> that we're reading a VASP 4.x format POSCAR file.
> 
> ------------------------------------------------------------------------
> 
> 
> > See https://wiki.fysik.dtu.dk/ase/download.html#latest-stable-release
> > for the installation but use the tarball given there:
> > https://wiki.fysik.dtu.dk/ase/download.html#latest-development-release
> 
> Thanks; though I haven't been active in ase development for a while, I 
> still tend to run the latest trunk. Old habits die hard, I suppose.
> 
> 
> --
> Janne Blomqvist
> >
>