[ase-users] Reading Formula from CONTCAR

[Janne Blomqvist]

On 2013-04-25 10:51, Gaël Donval wrote:
> 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.

No worries, no offense taken. I didn't intend my message to come across 
as cranky, sorry about that.

> 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?

Yeah, maybe. Whether to write vasp 5.x or 4.x format by default could 
indeed be a sensible option to specify in such a config file.

As Jonas Björk confirmed that vasp 5.x can read 4.x poscar files, I 
think it might still be a bit early to default to 5.x format as it 
wouldn't surprise me if there are still plenty of people using 4.x.

--
Janne Blomqvist