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Hi Yohei,
There might be a better solution from Mauro, but I would suggest using the structure2feffinp function in larch. Below are very simple code to generate feffinput from a file. The first argument also accepts a string when you specify fmt="xyz" as a argument. from larch.xrd.structure2feff import structure2feffinp file_path = "example.xyz" absorber = "Co" absorber_site = 1 feffinp = structure2feffinp(file_path, absorber, absorber_site=absorber_site) print(feffinp) Please refer to the docstring. https://urldefense.us/v3/__https://github.com/xraypy/xraylarch/blob/537aeae71f8e320713986242deae9e3598c4de21/larch/xrd/structure2feff.py*L102__;Iw!!G_uCfscf7eWS!cPqmtUCwdBhZTzYKdVrpvhy-DKWD2uohBXly3NkacSGSef37p5imPAjHKQRvWr_wqcjaPjMx_C77spvDvVIxAAnY_HWZfuEGUJKs8Rrr5HR2iw8$ Regards, Ryuichi -- Ryuichi Shimogawa, Ph.D. Visiting Scientist Department of Materials Science and Chemical Engineering Stony Brook University Stony Brook, NY 11794 Email: ryuichi.shimog...@stonybrook.edu Tel: +1 (631) 690 5235 Visiting Scientist Structure and Dynamics of Applied Nanomaterials Group Chemistry Division Brookhaven National Laboratory Email: rshimo...@bnl.gov
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