Qm9mx #44
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Qm9mx #44
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added 12 commits
February 2, 2024 09:41
prtos
approved these changes
Mar 11, 2024
prtos
reviewed
Mar 11, 2024
| df_xyz = self._read_all_xyzs() | ||
| return [ | ||
| {"energies": np.atleast_2d(en), **xyz_dict} | ||
| for xyz_dict, en in zip(df_xyz.to_dict("records"), df_energies.values.astype(np.float32)) |
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Are you sure about the mapping here?
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I'm pretty sure the mapping logic work, I'm going to retry a reprocessing just to be sure and if everything works as expected I'm going to merge it
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@prtos Mapping and collating is correct, gonna merge the PR then
prtos
approved these changes
Mar 11, 2024
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