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pierrehirel / atomsk

Atomsk: A Tool For Manipulating And Converting Atomic Data Files -
https://atomsk.univ-lille.fr
GNU General Public License v3.0
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Support stru file type #2

Closed redoxmatlab closed 6 years ago

redoxmatlab commented 6 years ago

Great application. I only hope that *.stru file type would be supported in the future.

Many thanks.

Example of a stru file is:

title 3D spcgr P-3m1 cell 3.26109, 3.26109, 4.64484, 90.00000, 90.00000, 120.00000 atoms H 0.33333299, 0.66666698, 0.41054699, 0.39478418, 1 H 0.66666698, 0.33333299, 0.57501602, 0.39478418, 1 Ni 0.00000000, 0.00000000, 0.00000000, 1.21704066, 1 O 0.33333299, 0.66666698, 0.22034200, 2.53759384, 1 O 0.66666698, 0.33333299, 0.77965802, 2.53759384, 1

pierrehirel commented 6 years ago

Dear @redoxmatlab ,

Thank you for your feedback.

I do not know the *.stru file format. Can you please provide a link where it is formally documented, and some examples of codes that use this file format?

Best regards

pierrehirel commented 6 years ago

Dear @redoxmatlab ,

I started working on an implementation of the STR file format produced by PDFFIT, as documented here. Can you confirm you are interested in this file format?

Thanks

pierrehirel commented 6 years ago

The STR file format used by PDFFIT can now be read and written by Atomsk version Beta 0.10. In the absence of answer from OP after more than 3 months, I close this issue.