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January 31, 2020 13:35
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fix xyz reader
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| tokens = line.split() | |
| try: | |
| atom = tokens[0].upper() | |
| numbers = np.asarray(tokens[1:4], dtype=float) | |
| except: | |
| exit("Reading the .xyz file failed in line {0}. Please check the format.".format(lines_read + 2)) | |
| V.append(numbers) | |
| atoms.append(atom) |
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