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

[Offermans Willem]

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<mailto:Willem.Offermans at Vito.be>

[cid:982BA063-B96A-4A1B-89AB-5A01CA9FC70D at vito.local]

On 21 Nov 2018, at 14:06, Oliver Brügner via ase-users <ase-users at listserv.fysik.dtu.dk<mailto: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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