add record for xTB, DFT walltime and xyz len #84
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amitschang
approved these changes
Oct 4, 2024
| xyz_block = MolToXYZBlock(mol) | ||
| ste_score = calculate_ste(mol) | ||
| row["xyz"] = xyz_block | ||
| row["xyz_len"] = len(xyz_block) |
|
Thanks for the input! |
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Add new columns: xtb_walltime to record the runtime of the xTB module, dft_walltime to capture the DFT module's runtime, and xyz_len to measure the length of the xyz structure.