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nomad-coe / nomad

NOMAD lets you manage and share your materials science data in a way that makes it truly useful to you, your group, and the community.
https://nomad-lab.eu
Apache License 2.0
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FHI-aims parser cannot parse valid FHI-aims input #32

Closed vyu16 closed 1 year ago

vyu16 commented 2 years ago

I had to change charge 0.d0 to charge 0.0 to make the FHI-aims parser work. The log tells me that the parser doesn't know how to convert string 0.d0 to float.

0.d0, 1.d-15, etc are valid Fortran syntax and they have always been accepted by FHI-aims.

markus1978 commented 2 years ago

Thank you for your persistence with these troubles and the on point analysis.

I assume this is for all floats in the FHI-aims input.

@ladinesa What do you thinks, this should be not too hard to fix?

markus1978 commented 2 years ago

@ladinesa has this been fixed and merged yet?

ladinesa commented 2 years ago

not yet, can you please attach the erring mainfile? Sorry i somehow missed this.

markus1978 commented 1 year ago

@ladinesa has this been fixed. Are we still missing files to reproduce this? We should close, if we cannot get the necessary data.

ladinesa commented 1 year ago

not yet, I did not get the data.