[ase-users] Save SocketIOCalculator property to file

[Offermans Willem]

Dear ASE friends,

If I save atoms objects to a file, the attached calculator object get lost.

I read a trajectory file with atoms objects. The calculators of each are
set to ``calculator=SinglePointCalculator(…)``. If I change this to
``calculator=SocketIOCalculator(…)`` and save the atoms objects to
a file, the calculator is reset upon next read.

Most probably, the info about the calculator is not saved and the settings of
``calculator=SinglePointCalculator(…)`` is initialised during read.
Is this correct?

Is it possible to save the calculator to a file as is done when saving the atoms
object to a database?
How can I save the calculator setting?




Met vriendelijke groeten,
Mit freundlichen Grüßen,
With kind regards,


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]

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