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nomad-coe / electronic-parsers

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Deleting or working on the FPLO parser. #156

Open JosePizarro3 opened 1 year ago

JosePizarro3 commented 1 year ago

@ladinesa @ndaelman-hu I just checked the FPLO parser.

Is anybody outside our team developing this parser? If not, I see two options:

ladinesa commented 1 year ago

It is a basic parser, essentially waiting for development. I suggest you do not delete it but rather work on it if you like. You can try to adapt an existing parser if you prefer it but we should develop it independently. This is the essence of parser plug ins.

JosePizarro3 commented 1 year ago

If it is waiting for development, shouldn't be moved to another project? I thought atomistic, electronic, etc., are parsers that are more or less under control.

For me, it is questionable to say that we support FPLO.

What do you think @ndaelman-hu ?

ndaelman-hu commented 1 year ago

We have over 2.5k entries that are identified as FPLO Geometry Optimization, so we should serve them too. Still, it isn't entirely clear how these are labelled as such, given how bare-bones the FPLO parser is. @ladinesa Do you know?

ladinesa commented 1 year ago

I wrote BasicParser a few years back to parse basic calculation and system info for cover the parsers that have zero entries in nomad hence very little incentive to write a full parser. Now that you have pointed out these entries, I will put it in my TODO list to build a full parser.

ndaelman-hu commented 1 year ago

Okay, thx! I am subscribed to the FPLO newsletter, if you need additional intel.

JosePizarro3 commented 1 year ago

Great, thanks @ladinesa 👍🏻

JosePizarro3 commented 1 year ago

By the way, there was a recent issue in the FORUM related with FPLO: https://matsci.org/t/changing-reference-for-all-publications-in-a-dataset/50381/9

If you need help, I can lend you a hand for the Wannier parsing in FPLO, but for this I would need some example files. Let me know if you want me to take care of it in a future.

JosePizarro3 commented 1 year ago

The data is in NOMAD now: https://nomad-lab.eu/prod/v1/staging/gui/upload/id/GoRl3HTXTVG8mUrVpGmSog