1MCTC-CONVERT(1)                                                MCTC-CONVERT(1)
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NAME

6       mctc-convert - Convert between supported input formats of the tool
7       chain library
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SYNOPSIS

10       mctc-convert [options] input output
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DESCRIPTION

13       Read structure from input file and writes it to output file. The format
14       is determined by the file extension or the format hint. The input
15       structure can be read from standard input by providing - as argument.
16       Similarly, the output structure can be written to standard output with
17       - as argument. Standard input and standard output should be combined
18       with a format hint option.
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20       Supported formats:
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22       •   Xmol/xyz files (xyz, log)
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24       •   Turbomole’s coord, riper’s periodic coord (tmol, coord)
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26       •   DFTB+ genFormat geometry inputs as cluster, supercell or fractional
27           (gen)
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29       •   VASP’s POSCAR/CONTCAR input files (vasp, poscar, contcar)
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31       •   Protein Database files, only single files (pdb)
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33       •   Connection table files, molfile (mol) and structure data format
34           (sdf)
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36       •   Gaussian’s external program input (ein)
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38       •   JSON input with qcschema_molecule or qcschema_input structure
39           (json)
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41       •   FHI-AIMS' input files (geometry.in)
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43       •   Q-Chem molecule block inputs (qchem)
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OPTIONS

46       -i, --input format
47           Hint for the format of the input file
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49       -o, --output format
50           Hint for the format of the output file
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52       --normalize
53           Normalize all element symbols to capitalized format
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55       --template file
56           File to use as template to fill in meta data (useful to add back
57           SDF or PDB annotions). Transfers lattice, periodicity, comments and
58           format specific annotations from the template to the input
59           structure. If the standard input, -, is provided the template
60           structure will be read before the input structure.
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62       --template-format format
63           Hint for the format of the template file (only used if template
64           file name is provided)
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66       --ignore-dot-files
67           Do not read charge and spin from .CHRG and .UHF files
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69       --version
70           Print program version and exit
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72       --help
73           Show this help message
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77                                  2023-07-20                   MCTC-CONVERT(1)
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