[ase-users] Merging !269, which splits ase/calculators/vasp.py

[Protik Das]

One suggestion: the write_input function writes the POSCAR file inversion 4
format. VESTA cannot visualize version 4 structures correctly, so I have to
update the code every time I update ASE. Considering vasp version 5 is here
for a while, can we make version 5 format default? For the sake of backward
compatibility, the option to write version 4 format can be provided.


On Fri, Mar 10, 2017 at 10:01 AM Eric Hermes via ase-users <
ase-users at listserv.fysik.dtu.dk> wrote:

> Hello,
>
> I plan on merging !269 shortly. This MR splits the VASP calculator into
> two files. The first file, contained in
> ase/calculators/vasp/create_input.py, contains only the logic required
> to parse arguments to the Vasp calculator and generate input files. The
> second file, ase/calculators/vasp/vasp.py, contains all other
> functionality.
>
> This *SHOULD NOT* affect users of the Vasp calculator. However, if your
> scripts are importing objects from ase.calculators.vasp other than
> Vasp, VaspChargeDensity, VaspDos, or xdat2traj, they will likely break.
> Moreover, there is a possibility that subtle bugs remain which have not
> yet been noticed. Please let me know if any of your scripts break after
> this branch is merged in.
>
> Finally, because this branch was created quite some time ago, all
> changes that had been made to ase/calculators/vasp.py in the meantime
> have been redone manually in the appropriate new VASP-related
> calculator files. The changes have been preserved, but the git history
> of the original commits implementing those changes will be lost.
> Hopefully this is not a serious issue for anyone.
>
> Eric Hermes
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-- 
Protik Das,
ECE Graduate Student,
LATTE (http://latte.ece.ucr.edu),
University of California, Riverside.
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