Controller n2p2 write #3
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| if n2p2_units["length"] != "Ang": | ||
| for j, lattice in enumerate(lattice_list): | ||
| lattice_list[j] = float(lattice) / UNITS[n2p2_units["length"]] | ||
| n_structures = int(len(xyz_lines)/ (n_atoms+ 2)) |
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Very minor but formatting is slightly inconsistent here.
We could also consider assertions to check values that we've inferred are valid e.g. n_atoms
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Note before merging: some changes shared with #2 and will be removed after rebasing |
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Could you expand on the different types of input I think some updates are needed, e.g. |
| for k, position in enumerate(atom_xyz[1:], 1): | ||
| atom_xyz[k] = float(position) / UNITS[n2p2_units["length"]] | ||
| if(n_structures<= 1): | ||
| force = force_lines[j + 4].split()[-4:] |
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Should be force = force_lines[j + 4].split()[-3:] here and in the else?
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Minor changes to make reading xyz files work more generally.
I think this PR contains code from the other pull request. Should probably change some of the code to work as an option of the old code.