[ase-users] ase.gui errors

[Iyemperumal, Satish Kumar]

I am using ASE-3.9.1 and the following is for example one of the input POSCAR files.

Ti  O 
 1.0000000000000000
     3.8227608202801915    0.0000000000000000    0.0000000000000000
     0.0000000000000000    3.8227608202801915    0.0000000000000000
     0.0000000000000000    0.0000000000000000   18.7519999999999989
   2   4
Cartesian
  0.9556902050700479  1.2742536067600729  6.0392856716372387
  2.8670706152101437  1.2742536067600729  3.6269081046389466
  2.8670706152101437  1.2742536067600729  5.6108704328679284
  2.8670706152101437  3.1856340169001687  3.0880646701575074
  0.9556902050700479  3.1856340169001687  6.5781291061185456
  0.9556902050700479  1.2742536067600729  4.0553233434082561



Best,
Satish

________________________________________
From: Jens Jørgen Mortensen [jensj at fysik.dtu.dk]
Sent: Tuesday, February 16, 2016 3:18 AM
To: Iyemperumal, Satish Kumar; ase-users at listserv.fysik.dtu.dk
Subject: Re: [ase-users] ase.gui errors

Den 13-02-2016 kl. 23:13 skrev Iyemperumal, Satish Kumar:
> I updated ASE and now I can work with "ctrl+b" etc. But, there are still some deprecation warnings, and I am not sure if I should worry about it much.
>
> /usr/local/lib/python2.7/site-packages/ase/gui/view.py:217: VisibleDeprecationWarning: boolean index did not match indexed array along dimension 0; dimension is 109 but corresponding boolean dimension is 79
>    self.bonds[n2:, 1] = self.bonds[i, 0]

Can you send us the input file?

Jens Jørgen

> ...
> ...
> ...
>
> Best,
> Satish
>
> ________________________________________
> From: ase-users-bounces at listserv.fysik.dtu.dk [ase-users-bounces at listserv.fysik.dtu.dk] on behalf of Iyemperumal, Satish Kumar [siyemperumal at WPI.EDU]
> Sent: Friday, February 12, 2016 2:17 PM
> To: ase-users at listserv.fysik.dtu.dk
> Subject: [ase-users] ase.gui errors
>
> Hello all,
>
> I created a triclinic supercell that has lattice parameters as follows.
>
> Lattice vectors (as in VASP_POSCAR):
>
>    0.0000000000000000    7.6360000000000001    0.0000000000000000
>
>      -1.9090000000000000   -1.9090000000000000    4.8274999999999997
>
>      26.7259999999999991    0.0000000000000000    9.6549999999999994
>
> I get the following error when I do a Ctrl+b or repeat unit cells in ase.gui
>
> ufunc 'rint' output (typecode 'd') could not be coerced to provided output parameter (typecode 'l') according to the casting rule ''same_kind''
>
> Any suggestions on what might help resolve the issue?
>
> Best,
> Satish
>
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