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nomad-coe / electronic-parsers

Apache License 2.0
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Fixing geomopt steps in CP2K #183

Closed JosePizarro3 closed 7 months ago

JosePizarro3 commented 7 months ago

@ladinesa

I was fixing the CP2K parser for the PDOS from Andrea.

It seems there is some specific SinglePoint cases that sill do not work. I attach here a smaller example from Andrea's dataset:

singlepoints.zip

It seems the regex for quickstep.get('...') is not working. Sorry, but because I don't have time before going on vacations, do you mind taking a look and fix it? Once you fix it, feel free to merge this and update the ref to the submodule.

ladinesa commented 7 months ago

ok i will have look.

aalbino2 commented 7 months ago

let me know if I can give any help or test something