exatomic.nwchem.output module

NWChem Output

Parse NWChem output files and convert them into an exatomic Universe container.

class exatomic.nwchem.output.OutMeta(name, bases, clsdict)

Bases: TypedMeta

atom

alias of Atom

orbital

alias of Orbital

momatrix

alias of MOMatrix

basis_set

alias of BasisSet

basis_set_order

alias of BasisSetOrder

frame

alias of Frame

roa

alias of Polarizability

gradient

alias of Gradient

frequency

alias of Frequency

class exatomic.nwchem.output.Output(*args, **kwargs)

Bases: Editor

Editor for NWChem calculation output file (stdout).

parse_atom()

Parse the atom dataframe.

parse_orbital()

Parse the Orbital dataframe.

parse_momatrix()

Parse the MOMatrix dataframe.

Note

Must supply ‘print “final vectors” “final vectors analysis”’ for momatrix

parse_basis_set()

Parse the BasisSet dataframe.

parse_basis_set_order()

parse_roa()

Parse the Polarizability dataframe. This will parse the output from the Raman Optical Activity outputs.

Note

We generate a 3D tensor with the 2D tensor code. 3D tensors will have 3 rows labeled with the same name.

parse_frequency()

Parse the Frequency dataframe.

Note

This code removes all negative frequencies.

parse_gradient()

Parse exatomic.core.gradient.Gradient dataframe.

parse_frame()

Create a minimal Frame from the (parsed) Atom object.

property atom

property basis_set

property basis_set_order

property frame

property frequency

property gradient

property momatrix

property orbital

property roa

class exatomic.nwchem.output.Ecce(*args, **kwargs)

Bases: Editor

parse_momatrix()

parse()

property atom

property basis_set

property basis_set_order

property frame

property frequency

property gradient

property momatrix

property orbital

property roa

exatomic.nwchem.output.parse_nwchem(file_path, ecce=None, kind='scf')

Will parse an NWChem output file. Optionally it will attempt to parse an ECCE (extensible computational chemistry environment) output containing the C matrix to be used in visualization of molecular orbitals. The kind parameter chooses the ‘scf’ or ‘dft’ C matrix in the ecce output.

Parameters:

• file_path (str) – file path to the output file

• ecce (str) – name of the ecce output in the same directory

Returns:

parsed (Editor) –

contains many attributes similar to the

exatomic Universe