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nomad-coe / electronic-parsers

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Bug on parsing GeometryOptimization in CP2K #140

Closed JosePizarro3 closed 1 year ago

JosePizarro3 commented 1 year ago

When investigating to add PDOS to CP2K, I realized there is some bug with the GeomOpt parsing. It seems the refs to system are not properly parsed.

@ladinesa do you want to take care of this? I can pass you some files for testing. Otherwise, I will do it but it is not an urgent priority (I prefer to fix the SinglePoint parsing).

ladinesa commented 1 year ago

I can have a look. please attach files.

JosePizarro3 commented 1 year ago

I can have a look. please attach files.

Sure, let me fix first the SinglePoint part in a soon-to-be-push merge. Thanks!

JosePizarro3 commented 1 year ago

@ladinesa I am reopening this issue, as it seems that the SinglePoint is buggy. I tried the 10-ring data from Andrea, and it cannot parse the system, thought it should be a very easy task.

10_rings_island_42h.zip

Can you tell me what might be happening?

ladinesa commented 1 year ago

@ladinesa I am reopening this issue, as it seems that the SinglePoint is buggy. I tried the 10-ring data from Andrea, and it cannot parse the system, thought it should be a very easy task.

10_rings_island_42h.zip

Can you tell me what might be happening?

ok i can have a look after our meeting.

ladinesa commented 1 year ago

It seems that it is able to create a system for the initial structure. For the trajectory, the traj file is missing. Is this the error that you encounter?

JosePizarro3 commented 1 year ago

Yes, you are right. I saw you discussed this with Andrea. Then it is a mater of him adding some extra files so system can be recognized. Otherwise, the DOS normalization will break.