Re: [Jmol-developers] load fill bug (v >= 14.32?)

[Robert H. <ha...@st...>]

Please send the file to ha...@st...

On Fri, May 19, 2023, 3:24 AM Angel Herraez <ang...@ua...> wrote:

> Hello, Sinchul
>
> Unfortunately, the administrative interface of the email lists does not
> allow us to see the list of email addresses of members.
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> On the other hand, there is a separate interface for bug reports, under
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> Regarding your problem, I cannot offer you advice, I am not familiar with
> that format but some else may do.
> It will always be helpful to share your file where you see the problem.
>
> Regards,
>
> ------------------------------
> *De:* Sinchul Yeom <ta...@gm...>
> *Enviado:* viernes, 19 de mayo de 2023 8:42
> *Para:* jmo...@li... <
> jmo...@li...>
> *Asunto:* Re: load fill bug (v >= 14.32?)
>
> Hi,
>
> I'd like to report this bug and I'm in the user list.
>
> Thanks!
> Sinchul
>
> On Fri, May 19, 2023 at 2:35 AM <
> jmo...@li...> wrote:
>
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>
>
> ---------- Forwarded message ----------
> From: Sinchul Yeom <ta...@gm...>
> To: jmo...@li...
> Cc:
> Bcc:
> Date: Fri, 19 May 2023 02:34:47 -0400
> Subject: load fill bug (v >= 14.32?)
> Hi,
>
> I'm a big fan of jmol script. I admire the Jmol script's very systematic
> design and flexibility and extensibility!!  Anyway, I would like to report
> load fill bugs.
>
> ** I found loading a certain aims geometry file with fill command fails
> with the following error:*
> Script ERROR: No atoms found
> for file /home/taegul/.bin/jmol-16.1.9/geometry_4.in
> type Aims
> ----
>          load "geometry_4.in" fill   [ { 0 0 0 } { 20 20 20 } <<<<]
> $
> Considering the lattice parameter is 4.45, 20 is enough length to include
> atoms.
>
> * *Also, if some of the atoms are outside of the unit cell, several atoms
> don't appear when loaded with the fill command. *
>
> It looks like this started happening since version 14.32.xx. I found
> 14.31.36 doesn't have this problem, but 14.32.83, 16.1.9, and 16.1.11 have
> this bug.
>
> This is my geometry file and I also attach it.
> Thank you,
> Sinchul
>
> geometry_4.in
> ============================================
> lattice_vector 4.4530751600000000 -0.0000000000000000 -0.0000000000000000
> lattice_vector -0.0000000000000000 4.4530793900000001 0.0000000000000000
> lattice_vector -0.0000000000000000 -0.0000000000000000 4.4530793900000001
> atom_frac 0.9999856499999999 0.9999968500000002 0.9999966400000001 Sc
> atom_frac 0.9999855000000001 0.5000029300000000 0.5000035800000000 Sc
> atom_frac 0.5000142900000000 0.9999965799999999 0.5000034300000000 Sc
> atom_frac 0.5000145499999999 0.5000036400000000 0.9999963500000002 Sc
> ============================================
>
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