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mctc-convert(1) Manual Page

Name

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

Synopsis

mctc-convert [options] input output

Description

Read structure from input file and writes it to output file. The format is determined by the file extension or the format hint. The input structure can be read from standard input by providing - as argument. Similarly, the output structure can be written to standard output with - as argument. Standard input and standard output should be combined with a format hint option.

Supported formats:

  • Xmol/xyz files (xyz, log)

  • Turbomole’s coord, riper’s periodic coord (tmol, coord)

  • DFTB+ genFormat geometry inputs as cluster, supercell or fractional (gen)

  • VASP’s POSCAR/CONTCAR input files (vasp, poscar, contcar)

  • Protein Database files, only single files (pdb)

  • Connection table files, molfile (mol) and structure data format (sdf)

  • Gaussian’s external program input (ein)

  • JSON input with qcschema_molecule or qcschema_input structure (json)

  • Chemical JSON input (cjson)

  • FHI-AIMS' input files (geometry.in)

  • Q-Chem molecule block inputs (qchem)

Options

-i, --input format

Hint for the format of the input file

-o, --output format

Hint for the format of the output file

--normalize

Normalize all element symbols to capitalized format

--template file

File to use as template to fill in meta data (useful to add back SDF or PDB annotions). Transfers lattice, periodicity, comments and format specific annotations from the template to the input structure. If the standard input, -, is provided the template structure will be read before the input structure.

--template-format format

Hint for the format of the template file (only used if template file name is provided)

--ignore-dot-files

Do not read charge and spin from .CHRG and .UHF files

--version

Print program version and exit

--help

Show this help message