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feat: enable batch processing of multi-structure .xyz files with 3D array to Z-matrix - #5

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OiChihang wants to merge 1 commit into
robashaw:masterfrom
OiChihang:feat--enable-batch-processing-of-multi-structure-.xyz-files-with-3D-numpy-array-to-z-matrix
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feat: enable batch processing of multi-structure .xyz files with 3D array to Z-matrix#5
OiChihang wants to merge 1 commit into
robashaw:masterfrom
OiChihang:feat--enable-batch-processing-of-multi-structure-.xyz-files-with-3D-numpy-array-to-z-matrix

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@OiChihang

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Hello, I am glad to join in this repo.

  • Add xyzcounter to count structures and atom numbers
  • Refactor readxyz to return 3D numpy array [nstruct, npart, 3]
  • Refactor write_zmat to output Z-matrix for all configurations
  • Update distance_matrix to handle both 2D and 3D arrays
  • Increase float precision to 8 decimal places in write_zmat routine

Have a good day.

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