[ase-users] Reduce number of pickle-files in vibration and infrared calculations

[Tristan Maxson]

I looked at the commit,  I think this sort of thing is important to ensure
people don't mix up and lose calculations.  That being said, I think it
should internally just use a tar file rather than a combined pickle file if
this approach is used.  In general, I feel we should preserve original file
structure in these sorts of cases.

A better way to implement this sort of thing now would probably be to make
an ase-db and avoid making so many files in the first place though.

Thank you,
Tristan Maxson


On Fri, Nov 23, 2018 at 4:08 AM Offermans Willem via ase-users <
ase-users at listserv.fysik.dtu.dk> wrote:

> Dear ASE friends,
>
> I subscribe to the proposed idea, but I have additional questions:
>
> What kind of information is in the mentioned pickle files?
>
> How can this information be extracted from the files?
>
>
>
> Met vriendelijke groeten,
> Mit freundlichen Grüßen,
>
>
> Willem Offermans
> Researcher Electrocatalysis SCT
> VITO NV | Boeretang 200 | 2400 Mol
> Phone:+32(0)14335263 Mobile:+32(0)492182073
>
> Willem.Offermans at Vito.be
>
>
> On 21 Nov 2018, at 14:06, Oliver Brügner via ase-users <
> ase-users at listserv.fysik.dtu.dk> wrote:
>
> Hi ase-users,
>
> within the last few years, I calculated the vibrational modes of many
> different molecules and molecule configurations with the
> ase/vibrations-module. Ase did a good job, however it creates always a lot
> of pickle-files. The total number is arround 100000 on my computer, but
> each file contains very less information. I was thinking if there is a way
> to reduce the number of these files.
> My idea was that the user can pack these files (with an additional
> command) into a single pickle-file after the calculation is completed. What
> are you thinking about this?
> I have added a merge request for my idea:
> https://gitlab.com/ase/ase/merge_requests/1036
>
> Best regards,
> Oliver
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