&ATOMS: [str]

Raw-text section that will be written to input file. See CPMD documentation for valid contents. Vipster automatically fills in supported information: Atomic positions, ISOTOPE and pseudo-potential information and 'FIX ATOMS' or 'FIX COORDINATES' constraints.

&CLASSIC: [str]

Raw-text section that will be written to input file. See CPMD documentation for valid contents.

&CPMD: [str]

Raw-text section that will be written to input file. See CPMD documentation for valid contents.

&DFT: [str]

Raw-text section that will be written to input file. See CPMD documentation for valid contents.

&EXTE: [str]

Raw-text section that will be written to input file. See CPMD documentation for valid contents.

&HARDNESS: [str]

Raw-text section that will be written to input file. See CPMD documentation for valid contents.

&INFO: [str]

Raw-text section that will be written to input file. See CPMD documentation for valid contents.

&LINRES: [str]

Raw-text section that will be written to input file. See CPMD documentation for valid contents.

&PATH: [str]

Raw-text section that will be written to input file. See CPMD documentation for valid contents.

&PIMD: [str]

Raw-text section that will be written to input file. See CPMD documentation for valid contents.

&PROP: [str]

Raw-text section that will be written to input file. See CPMD documentation for valid contents.

&PTDDFT: [str]

Raw-text section that will be written to input file. See CPMD documentation for valid contents.

&QMMM: [str]

Raw-text section that will be written to input file. See CPMD documentation for valid contents.

&RESP: [str]

Raw-text section that will be written to input file. See CPMD documentation for valid contents.

&SYSTEM: [str]

Raw-text section that will be written to input file. See CPMD documentation for valid contents. Vipster automatically fills in supported information: CELL VECTORS, KPOINTS and ANGSTROM/SCALE keywords according to I/O preset.

&TDDFT: [str]

Raw-text section that will be written to input file. See CPMD documentation for valid contents.

&VDW: [str]

Raw-text section that will be written to input file. See CPMD documentation for valid contents.

PPNonlocality: str

The default non-locality for pseudo-potentials. Will be printed as-is if the periodic table entry for the current type does not contain an explicit non-locality string.

PPPrefix: str

The default prefix for pseudo-potentials. Will be prepended to the type name if the periodic table entry for this type does not contain an explicit pseudo-potential name.

PPSuffix: str

The default suffix for pseudo-potentials. Will be appended to the type name if the periodic table entry for this type does not contain an explicit pseudo-potential name.

fmt: {'Crystal', 'Alat', 'Angstrom', 'Bohr', 'Active'}

Active: Use the current Step's active atom format Else: Enforce the selected atom format

bonds: bool

Export bonds

cell: bool

Write with cell

elements: {'none', 'custom', 'used', 'all'}

Store atom types Custom: save only types not in the global table Used: save all types that are used by any atom All: save all types in the molecules' own table

fmt: {'active', 'crystal', 'alat', 'angstrom', 'bohr'}

Active: use the current Step's active atom format Else: enforce the selected format

indent: bool

Pretty-print output so not everything is on one line

trajectory: bool

Write complete trajectory instead of single step

Angle Coeff: {str: str}

If the IOPreset enables both angle and parameter printing, parameters will be looked up according to the angle type. Missing types will use the fallback (if present) or cause an error.

Angle Coeff Fallback: str

If this value is present, it will be used if a angle type can not be found in the Angle Coeff map. If it is absent, missing angle types are an error.

Bond Coeff: {str: str}

If the IOPreset enables both bond and parameter printing, parameters will be looked up according to the bond type. Missing types will use the fallback (if present) or cause an error.

Bond Coeff Fallback: str

If this value is present, it will be used if a bond type can not be found in the Bond Coeff map. If it is absent, missing bond types are an error.

Dihedral Coeff: {str: str}

If the IOPreset enables both dihedral and parameter printing, parameters will be looked up according to the dihedral type. Missing types will use the fallback (if present) or cause an error.

Dihedral Coeff Fallback: str

If this value is present, it will be used if a dihedral type can not be found in the Dihedral Coeff map. If it is absent, missing dihedral types are an error.

Improper Coeff: {str: str}

If the IOPreset enables both improper and parameter printing, parameters will be looked up according to the improper type. Missing types will use the fallback (if present) or cause an error.

Improper Coeff Fallback: str

If this value is present, it will be used if a improper type can not be found in the Improper Coeff map. If it is absent, missing improper types are an error.

Pair Coeff: {str: str}

If the IOPreset enables parameter printing, pair coefficients are looked up according the atom type. Missing types will cause an error.

angles: bool

Toggle printing angles (extrapolated from bond network)

bonds: bool

Toggle printing bonds (taken directly from Step)

coeff: bool

Toggle printing parameters from parameter set

dihedrals: bool

Toggle printing dihedrals (extrapolated from bond network)

impropers: bool

Toggle printing impropers (extrapolated from bond network)

style: {'angle', 'atomic', 'bond', 'charge', 'full', 'molecular'}

The atom_style to be used by Lammps. See https://lammps.sandia.gov/doc/atom_style.html for details.

header: [str]

Raw text header to be printed above coordinates. See ORCA documentation for details.

cartesian: bool

Toggle between cartesian (Å) and direct (crystal) coordinates.

selective: bool

Toggles selective dynamics. If 'true', atom-coordinates can be kept fixed during simulation.

&CELL: {str: str}

&CELL namelist controls how the cell will react to pressure. Only needed in variable-cell calculations.

&CONTROL: {str: str}

&CONTROL namelist specifies the type of calculation and general runtime settings.

&ELECTRONS: {str: str}

&ELECTRONS namelist controls how the SCF calculations are performed.

&IONS: {str: str}

&IONS namelist controls how atoms are propagated. Only needed in relax and MD calculations.

&SYSTEM: {str: str}

&SYSTEM namelist contains details about the unit-cell. Necessary details will be provided by Vipster (ibrav, nat, ntyp, celldm/A).

PPPrefix: str

The default prefix for pseudo-potentials. Will be prepended to the type name if the periodic table entry for this type does not contain an explicit pseudo-potential name.

PPSuffix: str

The default suffix for pseudo-potentials. Will be appended to the type name if the periodic table entry for this type does not contain an explicit pseudo-potential name.

atoms: {'Crystal', 'Alat', 'Angstrom', 'Bohr', 'Active'}

Active: Use the current Step's active atom format Else: Enforce the selected format

cell: {'Angstrom', 'Bohr', 'Active'}

Active: Match current Step's active atom format (Å if Å, Bohr otherwise) Else: Enforce the selected format

atomdata: {'None', 'Charge', 'Forces'}

None: Write only coordinates (standard xyz) Charge: Append a column containing the atomic charges Forces: Append three columns containing the atomic forces

filemode: {'Step', 'Trajec', 'Cell'}

Step: Write currently active Step Trajec: Write complete trajectory of active Molecule Cell: Write currently active Step and append the unit cell