schrodinger.application.matsci.espresso.qeinput module¶
Classes and functions to deal with XML input generation for Quantum Espresso.
Copyright Schrodinger, LLC. All rights reserved.
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class
schrodinger.application.matsci.espresso.qeinput.
DataType
(engine, path)¶ Bases:
tuple
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__contains__
¶ Return key in self.
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__init__
¶ Initialize self. See help(type(self)) for accurate signature.
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__len__
¶ Return len(self).
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count
(value) → integer -- return number of occurrences of value¶
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engine
¶ Alias for field number 0
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index
(value[, start[, stop]]) → integer -- return first index of value.¶ Raises ValueError if the value is not present.
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path
¶ Alias for field number 1
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schrodinger.application.matsci.espresso.qeinput.
deep_update
(source, overrides)¶ Override/append source dict values using overrides dict, return a new dict. Everything is deepcopied to prevent unexpected changes.
Parameters: - source (dict) – Source dictionary
- overrides (dict) – Dictionary to override with
Return type: dict
Returns: Updated dictionary
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schrodinger.application.matsci.espresso.qeinput.
validate_value
(name, value, allowed_values)¶ Check that value is in list of allowed values.
Parameters: - name (str) – Name of the variable
- value (str or int or float) – Value of the variable
- allowed_values (list) – List of values
Raises: ValueError – If value is not in list
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class
schrodinger.application.matsci.espresso.qeinput.
GenericType
¶ Bases:
object
Generic class for different input types.
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__init__
()¶ Initialize GenericType object and update attributes from data.
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updateWithData
(data)¶ Update attributes from data. Set object attribute from data. Example: self.attribute = self.data.get(attribute)
Parameters: data (dict) – Dictionary of settings
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class
schrodinger.application.matsci.espresso.qeinput.
BandsType
¶ Bases:
schrodinger.application.matsci.espresso.qeinput.GenericType
Class to generate QE input XML section related to bands.
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TOT_CHARGE_KEY
= 'total_charge'¶
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TOT_MAG_KEY
= 'total_magnetization'¶
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MIN_EMPTY_BANDS
= 10¶
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DEFAULTS
= {'nbnd': 0, 'nbnd_empty_percent': 20.0, 'occupations': 'smearing', 'smearing_degauss': 0.01, 'smearing_type': 'gaussian', 'spline_ps': False, 'total_charge': 0.0, 'total_magnetization': -1.0}¶
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__init__
()¶ Initialize GenericType object and update attributes from data.
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updateWithData
(data)¶ Update attributes from data. Set object attribute from data. Example: self.attribute = self.data.get(attribute)
Parameters: data (dict) – Dictionary of settings
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class
schrodinger.application.matsci.espresso.qeinput.
BasisType
¶ Bases:
schrodinger.application.matsci.espresso.qeinput.GenericType
Class to generate QE input XML section related to basis.
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GAMMA_ONLY_KEY
= 'gamma_only'¶
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DEFAULTS
= {'ecutrho': 0.0, 'ecutwfc': 0.0, 'fft_grid': [], 'fft_smooth_grid': [], 'gamma_only': False}¶
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__init__
()¶ Initialize GenericType object and update attributes from data.
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updateWithData
(data)¶ Update attributes from data. Set object attribute from data. Example: self.attribute = self.data.get(attribute)
Parameters: data (dict) – Dictionary of settings
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class
schrodinger.application.matsci.espresso.qeinput.
ElectronControlType
¶ Bases:
schrodinger.application.matsci.espresso.qeinput.GenericType
Class to generate QE input XML section related to electron control.
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DEFAULTS
= {'conv_thr': 1e-06, 'diago_cg_maxiter': 20, 'diago_full_acc': False, 'diago_thr_init': 0.0, 'diagonalization': 'davidson', 'max_steps': 100, 'mixing_beta': 0.7, 'mixing_mode': 'plain', 'mixing_ndim': 8, 'real_space_q': False}¶
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__init__
()¶ Initialize GenericType object and update attributes from data.
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updateWithData
(data)¶ Update attributes from data. Set object attribute from data. Example: self.attribute = self.data.get(attribute)
Parameters: data (dict) – Dictionary of settings
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class
schrodinger.application.matsci.espresso.qeinput.
KpointsType
¶ Bases:
schrodinger.application.matsci.espresso.qeinput.GenericType
Class to generate QE input XML section related to k-points.
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KPTS_MESH_KEY
= 'kpts_mesh'¶
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AUTOMATIC_BAND
= 'automatic'¶
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DEFAULTS
= {'kpts_band': False, 'kpts_band_line_density': 20, 'kpts_dens': 0, 'kpts_dens_force_gamma': False, 'kpts_list': [], 'kpts_mesh': [6, 6, 6, 1, 1, 1], 'kpts_spacing': 0, 'kpts_spacing_force_gamma': False}¶
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KPTS_TYPES
= {'kpts_band', 'kpts_dens', 'kpts_list', 'kpts_mesh', 'kpts_spacing'}¶
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setStructure
(struct)¶ Set structure in self.struct and several other attributes: self.vecs and self.alat.
Parameters: struct ( structure.Structure
) – Structure used for k-point generation (‘kpts_dens’ case)
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static
getFromSpacing
(spacing, rvecs, force_gamma=False)¶ Get MP mesh from K-point spacing.
Parameters: - rvecs (numpy.array) – Reciprocal lattice vectors
- spacing (float) – K-point spacing in 1/A
- force_gamma (bool) – Enforce Gamma-centered mesh
Return type: list of 6 floats
Returns: First 3 floats represent the number of kpoints in grid directions, next 3 floats, offsets in the corresponding direction
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getNKpts
()¶ Get total number of k-points based on k-points definition. If k-points type is defined, throw a ValueError.
Return type: int Returns: Number of k-points Raises: ValueError – If k-points type is not defined
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matdynStr
()¶ Get kpoint list suitable for matdyn input.
Return type: str Returns: Kpoint list
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__init__
()¶ Initialize GenericType object and update attributes from data.
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updateWithData
(data)¶ Update attributes from data. Set object attribute from data. Example: self.attribute = self.data.get(attribute)
Parameters: data (dict) – Dictionary of settings
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class
schrodinger.application.matsci.espresso.qeinput.
SpinType
¶ Bases:
schrodinger.application.matsci.espresso.qeinput.GenericType
Class to generate QE input XML section related to spin.
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DEFAULTS
= {'spin_type': ''}¶
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SPIN_NON_LSDA_ID
= 1¶
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SPIN_LSDA_ID
= 2¶
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__init__
()¶ Initialize SpinType object from string.
Parameters: data (dict) – Dictionary of settings
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getNSpin
()¶ Get nspin based on the spin settings.
Returns: Spin type in the PW integer representation Return type: int
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updateWithData
(data)¶ Update attributes from data. Set object attribute from data. Example: self.attribute = self.data.get(attribute)
Parameters: data (dict) – Dictionary of settings
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class
schrodinger.application.matsci.espresso.qeinput.
VdwType
¶ Bases:
schrodinger.application.matsci.espresso.qeinput.GenericType
Class to generate QE input XML section related to vdw type.
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DEFAULTS
= {'correction': '', 'london_rcut': 200, 'london_s6': 0.75, 'xdm_a1': 0.6836, 'xdm_a2': 1.5045}¶
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__init__
()¶ Initialize VdwType object from dictionary.
Parameters: data (dict) – Dictionary of settings
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updateWithData
(data)¶ Update attributes from data. Set object attribute from data. Example: self.attribute = self.data.get(attribute)
Parameters: data (dict) – Dictionary of settings
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class
schrodinger.application.matsci.espresso.qeinput.
HybridType
¶ Bases:
schrodinger.application.matsci.espresso.qeinput.GenericType
Class to generate QE input XML section related to hybrid functional type.
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SCREEN_PARAM_KEY
= 'screening_parameter'¶
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DEFAULTS
= {'ecutfock': None, 'ecutvcut': 0.7, 'exxdiv_treatment': 'gygi-baldereschi', 'qpts_mesh': [1, 1, 1], 'screening_parameter': 0.106, 'x_gamma_extrapolation': True}¶
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__init__
()¶ Initialize GenericType object and update attributes from data.
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updateWithData
(data)¶ Update attributes from data. Set object attribute from data. Example: self.attribute = self.data.get(attribute)
Parameters: data (dict) – Dictionary of settings
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class
schrodinger.application.matsci.espresso.qeinput.
DftUType
¶ Bases:
schrodinger.application.matsci.espresso.qeinput.GenericType
Class to generate QE input XML section related to Dft U.
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DEFAULTS
= {'dftu_type': '', 'structure_type': None}¶
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__init__
()¶ Initialize GenericType object and update attributes from data.
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updateWithData
(data)¶ Update attributes from data. Set object attribute from data. Example: self.attribute = self.data.get(attribute)
Parameters: data (dict) – Dictionary of settings
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class
schrodinger.application.matsci.espresso.qeinput.
DftType
¶ Bases:
schrodinger.application.matsci.espresso.qeinput.GenericType
Class to generate QE input XML section related to dft type.
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DEFAULTS
= {'dftu': {'dftu_type': '', 'structure_type': None}, 'functional': '', 'hybrid': {'ecutfock': None, 'ecutvcut': 0.7, 'exxdiv_treatment': 'gygi-baldereschi', 'qpts_mesh': [1, 1, 1], 'screening_parameter': 0.106, 'x_gamma_extrapolation': True}, 'vdw': {'correction': '', 'london_rcut': 200, 'london_s6': 0.75, 'xdm_a1': 0.6836, 'xdm_a2': 1.5045}}¶
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vdw
¶
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hybrid
¶ Get hybrid attribute (self._hybrid).
Returns: Hybrid attribute Return type: HybridType
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dftu
¶ Get DftU attribute from self._dftu.
Returns: Hybrid attribute Return type: HybridType
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__init__
()¶ Initialize GenericType object and update attributes from data.
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updateWithData
(data)¶ Update attributes from data. Set object attribute from data. Example: self.attribute = self.data.get(attribute)
Parameters: data (dict) – Dictionary of settings
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class
schrodinger.application.matsci.espresso.qeinput.
PseudopotentialsType
¶ Bases:
schrodinger.application.matsci.espresso.qeinput.GenericType
Class to generate QE input XML section related to pseudopotentials.
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DEFAULTS
= {'species': {}}¶
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setStructureType
(struct_type)¶ Set structure_type in self.struct_type and atom types in self.st_species.
Parameters: struct_type (StructureType) – Structure type used to calculate number of valence electrons in the cell
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getData
()¶ Get pseudopotentials file paths and other related data from the database having the same functional and family.
Return type: dict, float, float, float Returns: Dict with paths to PPs ({‘element’: ‘path’}), number of valence electrons, max ecutwfc, max ecutrho for elements
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__init__
()¶ Initialize GenericType object and update attributes from data.
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updateWithData
(data)¶ Update attributes from data. Set object attribute from data. Example: self.attribute = self.data.get(attribute)
Parameters: data (dict) – Dictionary of settings
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class
schrodinger.application.matsci.espresso.qeinput.
StructureType
(struct, use_symmetry)¶ Bases:
object
Class to generate QE input XML section related to structure.
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X
= 0¶
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Y
= 1¶
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Z
= 2¶
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__init__
(struct, use_symmetry)¶ Initialize StructureType object.
Parameters: - struct (List of
structure.Structure
) – Structures to generate XML from - use_symmetry (bool) – If true, try to convert structure to primitive cell
- struct (List of
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setPrimitiveCell
()¶ Set and use primitive cell found by spglib, if any.
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setElements
()¶ Set elements in self.elements and atomic numbers for spglib in self.anums.
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getAtomicStructure
()¶ Generate XML input related to atomic_structure.
Return type: str Returns: cell xml data
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getAtomicSpecies
(ppfiles)¶ Generate XML input related to atomic species.
Param: Dictionary containing paths to PPs ({‘Element’: ‘Path’}) Return type: str Returns: species xml data
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fetchPPDB
(functional)¶ Get pseudopotentials file paths and other related data from the database having the same functional and family.
Parameters: functional (str) – DFT Functional (one of the DFT_FUNCTIONALS) Return type: dict, float, float, float Returns: Dict with paths to PPs ({‘element’: ‘path’}), number of valence electrons, max ecutwfc, max ecutrho for elements
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alignStructWithPlane
(vector_index)¶ Slide structure (self.struct) along the axis such that all atoms are on top of the plane perpendicular to the axis defined by vector_index.
Parameters: vector_index (int) – Vector index (X or Y or Z) to align structure to the perpendicular plane
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validateStruct
(struct)¶ Validate provided structure against self.struct.
Parameters: struct ( schrodinger.structure.Structure
) – Structure to validateRaises: ValueError – If number of atoms or atomic types differ compared to the initial structure (self.structure)
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class
schrodinger.application.matsci.espresso.qeinput.
ControlType
¶ Bases:
schrodinger.application.matsci.espresso.qeinput.GenericType
Class to generate QE input XML section related to control.
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DEFAULTS
= {'calculation_type': '', 'etot_conv_thr': 1e-05, 'forc_conv_thr': 0.001, 'forces': False, 'prefix': '', 'press_conv_thr': 0.5, 'relax_steps': 50, 'stress': False, 'title': 'Default Title', 'wf_collect': False, 'wf_keep': False}¶
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__init__
()¶ Initialize GenericType object and update attributes from data.
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updateWithData
(data)¶ Update attributes from data. Set object attribute from data. Example: self.attribute = self.data.get(attribute)
Parameters: data (dict) – Dictionary of settings
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class
schrodinger.application.matsci.espresso.qeinput.
SymmetryType
¶ Bases:
schrodinger.application.matsci.espresso.qeinput.GenericType
Class to generate QE input XML section related to symmetry.
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USE_SYMM_KEY
= 'use_symmetry'¶
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USE_PRIM_KEY
= 'use_primitive'¶
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GET_STD_CELL
= 'get_std_cell'¶
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USE_ALL_FRAC_KEY
= 'use_all_frac'¶
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NO_INV_KEY
= 'noinv'¶
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DEFAULTS
= {'get_std_cell': False, 'noinv': False, 'use_all_frac': False, 'use_primitive': False, 'use_symmetry': False}¶
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__init__
()¶ Initialize GenericType object and update attributes from data.
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updateWithData
(data)¶ Update attributes from data. Set object attribute from data. Example: self.attribute = self.data.get(attribute)
Parameters: data (dict) – Dictionary of settings
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class
schrodinger.application.matsci.espresso.qeinput.
FreePositionsType
¶ Bases:
schrodinger.application.matsci.espresso.qeinput.GenericType
Class to generate QE input XML section related to Cartesian atomic constraints.
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DEFAULTS
= {}¶
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static
saveConstraint
(data, atom)¶ Static method to save Cartesian atomic constraint.
Parameters: - data (list of 3 integers) – Cartesian constraints for each coordinate: 1 - not constrained, 0 - constrained (QE convention)
- atom (
structure._StructureAtom
) – Atom to add/modify constraint to
Raises: ValueError – If data is not a list of 3 elements
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static
saveTorsionConstraint
(struct, indices)¶ Static method to save torsion angle constraint.
Parameters: - struct (structure.Structure) – Structure to add constraint to as a property
- indices (list) – Atomic indices that describe a torsion angle
Raises: ValueError – If data is not a list of 3 elements
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__init__
()¶ Initialize GenericType object and update attributes from data.
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updateWithData
(data)¶ Update attributes from data. Set object attribute from data. Example: self.attribute = self.data.get(attribute)
Parameters: data (dict) – Dictionary of settings
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class
schrodinger.application.matsci.espresso.qeinput.
InputType
(data)¶ Bases:
object
Class to generate QE input XML section related to input.
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__init__
(data)¶ Initialize InputType object from the string.
Param: Tuple that contains XML for different part of the input
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class
schrodinger.application.matsci.espresso.qeinput.
NEBInputType
(data)¶ Bases:
schrodinger.application.matsci.espresso.qeinput.InputType
Class to generate QE input XML section related to NEB input.
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__init__
(data)¶ Initialize InputType object from the string.
Param: Tuple that contains XML for different part of the input
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class
schrodinger.application.matsci.espresso.qeinput.
PHInputType
(data)¶ Bases:
schrodinger.application.matsci.espresso.qeinput.InputType
Class to generate QE input XML section related to PHonon input.
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__init__
(data)¶ Initialize InputType object from the string.
Param: Tuple that contains XML for different part of the input
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class
schrodinger.application.matsci.espresso.qeinput.
MdType
¶ Bases:
schrodinger.application.matsci.espresso.qeinput.GenericType
Class to generate XML section related to MD control.
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DEFAULTS
= {'deltat': 1.0, 'ion_temperature': 'rescale-v', 'nraise': 1, 'tempw': 300.0, 'timestep': 2.0}¶
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__init__
()¶ Initialize GenericType object and update attributes from data.
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updateWithData
(data)¶ Update attributes from data. Set object attribute from data. Example: self.attribute = self.data.get(attribute)
Parameters: data (dict) – Dictionary of settings
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class
schrodinger.application.matsci.espresso.qeinput.
IonControlType
¶ Bases:
schrodinger.application.matsci.espresso.qeinput.GenericType
Class to generate QE ionic control XML section related to control.
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ION_DYNAMICS_KEY
= 'ion_dynamics'¶
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DEFAULTS
= {'dynamics': {'deltat': 1.0, 'ion_temperature': 'rescale-v', 'nraise': 1, 'tempw': 300.0, 'timestep': 2.0}, 'ion_dynamics': 'bfgs'}¶
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__init__
()¶ Initialize GenericType object and update attributes from data.
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updateWithData
(data)¶ Update attributes from data. Set object attribute from data. Example: self.attribute = self.data.get(attribute)
Parameters: data (dict) – Dictionary of settings
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class
schrodinger.application.matsci.espresso.qeinput.
CellControlType
¶ Bases:
schrodinger.application.matsci.espresso.qeinput.GenericType
Class to generate QE cell control XML section related to control.
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CELL_DYNAMICS_KEY
= 'cell_dynamics'¶
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PRESSURE_KEY
= 'pressure'¶
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CELL_FACTOR_KEY
= 'cell_factor'¶
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CELL_DOFREE_KEY
= 'cell_dofree'¶
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DEFAULTS
= {'cell_dofree': 'all', 'cell_dynamics': 'bfgs', 'cell_factor': 2.0, 'pressure': 0.0}¶
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CELL_DOFREE_XML
= {'2Dshape': 'fix_area', '2Dxy': 'fix_xy', 'shape': 'fix_volume'}¶
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__init__
()¶ Initialize GenericType object and update attributes from data.
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updateWithData
(data)¶ Update attributes from data. Set object attribute from data. Example: self.attribute = self.data.get(attribute)
Parameters: data (dict) – Dictionary of settings
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class
schrodinger.application.matsci.espresso.qeinput.
EsmType
¶ Bases:
schrodinger.application.matsci.espresso.qeinput.GenericType
Class to generate QE input XML section related to esm type.
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BC_KEY
= 'bc'¶
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BC_W_KEY
= 'offset'¶
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BC_EFIELD_KEY
= 'efield'¶
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DEFAULTS
= {'bc': 'bc1', 'efield': 0.0, 'offset': 0.0}¶
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__init__
()¶ Initialize GenericType object and update attributes from data.
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updateWithData
(data)¶ Update attributes from data. Set object attribute from data. Example: self.attribute = self.data.get(attribute)
Parameters: data (dict) – Dictionary of settings
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class
schrodinger.application.matsci.espresso.qeinput.
BoundaryType
¶ Bases:
schrodinger.application.matsci.espresso.qeinput.GenericType
Class to generate QE input XML section related to boundary conditions type.
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ASSUME_ISOLATED_KEY
= 'assume_isolated'¶
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ESM_KEY
= 'esm'¶
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EFERMI_KEY
= 'efermi'¶
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RELATIVE_POT_KEY
= 'relative_pot'¶
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DEFAULTS
= {'assume_isolated': '', 'efermi': 0.0, 'esm': {'bc': 'bc1', 'efield': 0.0, 'offset': 0.0}, 'relative_pot': None}¶
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__init__
()¶ Initialize GenericType object and update attributes from data.
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updateWithData
(data)¶ Update attributes from data. Set object attribute from data. Example: self.attribute = self.data.get(attribute)
Parameters: data (dict) – Dictionary of settings
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class
schrodinger.application.matsci.espresso.qeinput.
NEBPathType
¶ Bases:
schrodinger.application.matsci.espresso.qeinput.GenericType
Class to generate QE input XML section related to the NEB path.
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MIMAGE_KEY
= 'minimum_image'¶
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DEFAULTS
= {'climbing_image': 'no-CI', 'esm': False, 'esm_efermi': 0.0, 'esm_first_image_charge': 0.0, 'esm_last_image_charge': 0.0, 'minimum_image': True, 'nimages': 4, 'nsteps': 50, 'optimization_scheme': 'broyden', 'optimize_first_last': False, 'restart_mode': 'from_scratch', 'string_method': 'neb', 'use_masses': False}¶
-
__init__
()¶ Initialize GenericType object and update attributes from data.
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updateWithData
(data)¶ Update attributes from data. Set object attribute from data. Example: self.attribute = self.data.get(attribute)
Parameters: data (dict) – Dictionary of settings
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class
schrodinger.application.matsci.espresso.qeinput.
PHControlType
¶ Bases:
schrodinger.application.matsci.espresso.qeinput.GenericType
Class to generate phonon control input XML section related to control.
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QPTS_MESH_KEY
= 'qpts_mesh'¶
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QPTS_SPACING_KEY
= 'qpts_spacing'¶
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DEFAULTS
= {'epsil': False, 'prefix': '', 'qpts_mesh': [1, 1, 1]}¶
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__init__
()¶ Initialize GenericType object and update attributes from data.
-
updateWithData
(data)¶ Update attributes from data. Set object attribute from data. Example: self.attribute = self.data.get(attribute)
Parameters: data (dict) – Dictionary of settings
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class
schrodinger.application.matsci.espresso.qeinput.
ElasticType
¶ Bases:
schrodinger.application.matsci.espresso.qeinput.GenericType
Elastic settings class.
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STRAIN_DEFO_KEY
= 'deformation_matrix'¶
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DEFAULTS
= {'deformation_matrix': []}¶
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__init__
()¶ Initialize GenericType object and update attributes from data.
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updateWithData
(data)¶ Update attributes from data. Set object attribute from data. Example: self.attribute = self.data.get(attribute)
Parameters: data (dict) – Dictionary of settings
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class
schrodinger.application.matsci.espresso.qeinput.
GIPAWType
¶ Bases:
schrodinger.application.matsci.espresso.qeinput.GenericType
gipaw.x input file class.
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JOBTYPE
= 'jobtype'¶
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Q_GIPAW
= 'q_gipaw'¶
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SPLINE_PS
= 'spline_ps'¶
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USE_NMR_MACROSCOPIC_SHAPE
= 'use_nmr_macroscopic_shape'¶
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DEFAULTS
= {'jobtype': 'nmr', 'q_gipaw': 0.01, 'spline_ps': True, 'use_nmr_macroscopic_shape': False}¶
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__init__
()¶ Initialize GenericType object and update attributes from data.
-
updateWithData
(data)¶ Update attributes from data. Set object attribute from data. Example: self.attribute = self.data.get(attribute)
Parameters: data (dict) – Dictionary of settings
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class
schrodinger.application.matsci.espresso.qeinput.
EpsilonType
¶ Bases:
schrodinger.application.matsci.espresso.qeinput.GenericType
Epsilon.x input file class.
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SMEARTYPES
= ['lorentz', 'gauss']¶
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CALCULATIONS
= ['eps', 'jdos', 'offdiag']¶
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INTERSMEAR_KEY
= 'intersmear'¶
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INTRASMEAR_KEY
= 'intrasmear'¶
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DEFAULTS
= {'calculation': 'eps', 'intersmear': 0.136, 'intrasmear': 0.0, 'nw': 60, 'prefix': '', 'shift': 0.0, 'smeartype': 'lorentz', 'wmax': 30.0, 'wmin': 0.0}¶
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__init__
()¶ Initialize GenericType object and update attributes from data.
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updateWithData
(data)¶ Update attributes from data. Set object attribute from data. Example: self.attribute = self.data.get(attribute)
Parameters: data (dict) – Dictionary of settings
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class
schrodinger.application.matsci.espresso.qeinput.
PPlotType
¶ Bases:
schrodinger.application.matsci.espresso.qeinput.GenericType
pp.x input file class.
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DEFAULTS
= {'plot_num': 0, 'spin_component': 0}¶
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__init__
()¶ Initialize GenericType object and update attributes from data.
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updateWithData
(data)¶ Update attributes from data. Set object attribute from data. Example: self.attribute = self.data.get(attribute)
Parameters: data (dict) – Dictionary of settings
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class
schrodinger.application.matsci.espresso.qeinput.
HPType
¶ Bases:
schrodinger.application.matsci.espresso.qeinput.GenericType
hp.x input file class.
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__init__
()¶ Initialize GenericType object and update attributes from data.
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updateWithData
(data)¶ Update attributes from data. Set object attribute from data. Example: self.attribute = self.data.get(attribute)
Parameters: data (dict) – Dictionary of settings
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QPTS_MESH_KEY
= 'qpts_mesh'¶
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QPTS_SPACING_KEY
= 'qpts_spacing'¶
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DISABLE_TYPE_KEY
= 'disable_type_analysis'¶
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DEFAULTS
= {'disable_type_analysis': True, 'qpts_mesh': [2, 2, 2], 'qpts_spacing': 0}¶
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