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nomad-coe / workflow-parsers

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Initial xspectra parser #7

Closed ladinesa closed 1 year ago

JosePizarro3 commented 1 year ago

I will be pushing some changes tomorrow, then you can review them, and in the meantime I will be working on your suggestions in the OCEAN parser 🙂

Then tomorrow afternoon we can set up the workflow for DFT+CoreHole/BSE

JosePizarro3 commented 1 year ago

@ladinesa can you please check my changes? I changed myself from reviewer to assignee.

ondracka commented 1 year ago

Then tomorrow afternoon we can set up the workflow for DFT+CoreHole/BSE

Please CC me when you have something working for the corehole workflow. I have a lot of core-hole calculations in NOMAD, both from Wien2k (all electrons with full core holes as well as some fractional coreholes) and from OpenMX, so I would be interested in what is needed (on the OpenMX and Wien2k parser side) to get such calculations recognized.

JosePizarro3 commented 1 year ago

Ok, I pushed some changes.

JosePizarro3 commented 1 year ago

Then tomorrow afternoon we can set up the workflow for DFT+CoreHole/BSE

Please CC me when you have something working for the corehole workflow. I have a lot of core-hole calculations in NOMAD, both from Wien2k (all electrons with full core holes as well as some fractional coreholes) and from OpenMX, so I would be interested in what is needed (on the OpenMX and Wien2k parser side) to get such calculations recognized.

@ondracka that sounds very nice! Can you write me to my email (jose.pizarro@physik.hu-berlin.de) and we discuss the details in there?

JosePizarro3 commented 1 year ago

@ladinesa ok I tested it, it works good. Please, merge at will.