Quantum ESPRESSO Analyzer

nexus.pwscf_analyzer.parse_float(text)

Return a finite floating-point value from a complete numeric token.

class nexus.pwscf_analyzer.PwscfOutData(filepath, calculation=None, *, md_only=False)

Bases: DevBaseNexus

Read and store physical data from PWSCF text output.

Parameters:

filepathstr or os.PathLike

Path to the PWSCF text-output file.

calculationstr, optional

Explicit calculation type. When omitted, the type is inferred only from output-text records. PwscfAnalyzer always uses inference so that input and output calculation types remain independent.

Attributes:

calculation{‘scf’, ‘nscf’, ‘bands’, ‘relax’, ‘vc-relax’, ‘md’, ‘vc-md’} or None

Calculation type inferred from the output text, or None when no recognized run marker is present.

run_type_detectedbool

Whether calculation was explicitly supplied or inferred from a recognized output-log marker.

Effloat or None

Final Fermi energy in eV.

fermi_energiesnumpy.ndarray or None

One-dimensional history of Fermi energies in eV.

bandsobj or None

Spin-resolved band records. The up and down members map k-point indices to objects containing eigenvalues, occupations, k-point coordinates, index, and polarization. When complete occupations are present, vbm, cbm, direct_gap, indirect_gap, and electronic_structure may also be present.

kpoints_cart, kpoints_unitnumpy.ndarray or None

Cartesian and crystal k-point arrays with shape (nkpoints, 3).

initial_structure_dataobj or None

Initial QE-generated cell axes and Cartesian ion positions in bohr.

kweightsnumpy.ndarray or None

One-dimensional k-point weight array.

volumefloat or None

Final unit-cell volume in bohr cubed.

cputime, walltimefloat or None

Total CPU and wall-clock time in hours.

Efloat or None

Final total energy in Ry.

relax_energiesnumpy.ndarray or None

Completed SCF total-energy history in Ry.

scf_conv_energy, scf_conv_accuracynumpy.ndarray or None

Electronic SCF iteration energies and accuracy estimates in Ry.

pressurefloat or None

Final pressure in kbar.

stressnumpy.ndarray or None

Stress-tensor history in kbar with shape (nsteps, 3, 3).

forcesnumpy.ndarray or None

Atomic-force history with shape (nsteps, natoms, 3) in Ry/bohr.

tot_forces, max_forcesnumpy.ndarray or None

Histories of reported total-force and maximum atomic-force magnitudes.

relax_structureslist or None

Structure records containing atom labels, Cartesian positions, and, when reported, cell axes.

Methods

copy()
md_statistics([equil])	Return mean and standard error for each MD history.
read_bands(lines)	Read and bind band data for each reported k-point.
read_calculation(lines[, calculation])	Infer and bind the PWSCF calculation type from log records.
read_energies(lines)	Read and bind completed SCF total energies.
read_fermi_energies(lines)	Read and bind the sequence of reported Fermi energies.
read_forces(lines)	Read and bind atomic-force histories.
read_initial_structure(lines)	Read QE-generated initial axes and ion positions in bohr.
read_kpoints(lines)	Read and bind paired k-point tables and their weights.
read_md(lines)	Read complete molecular-dynamics records from text output.
read_pressure(lines)	Read the final reported pressure.
read_scf_convergence(lines)	Read electronic SCF iteration energies and accuracy estimates.
read_stress(lines)	Read and bind the sequence of reported stress tensors.
read_structures(lines)	Read and bind structures from ionic-step output blocks.
read_timing(lines)	Read total PWSCF CPU and wall-clock time in hours.
read_volume(lines)	Read the final reported unit-cell volume in bohr cubed.
save([filepath])

clear
error
items
keys
load
nxs_print
update
values
warn

Notes

Every result attribute is retained for every calculation type. Readers appropriate to a detected type are called selectively; when no type can be detected, every reader is attempted permissively. An attribute remains None when its reader is not selected or its record cannot be parsed.

read_calculation(lines, calculation=None)

Infer and bind the PWSCF calculation type from log records.

read_md(lines)

Read complete molecular-dynamics records from text output.

md_statistics(equil=None)

Return mean and standard error for each MD history.

read_fermi_energies(lines)

Read and bind the sequence of reported Fermi energies.

fermi_energies is a one-dimensional NumPy array containing every successfully parsed value in eV, and Ef is its final value. Both remain None when no Fermi-energy record is available.

read_energies(lines)

Read and bind completed SCF total energies.

E is the final completed total energy marked with ! in the output, in Ry.

read_scf_convergence(lines)

Read electronic SCF iteration energies and accuracy estimates.

read_bands(lines)

Read and bind band data for each reported k-point.

bands is an obj with up and down members. Each member maps a zero-based k-point index to an obj containing eigs and occs. Eigenvalues and occupations are one-dimensional NumPy arrays in eV and electrons, respectively.

Non-spin-polarized output places all records in bands.up. Spin-polarized output separates records into up and down. Occupation arrays can be empty. When complete occupations are present, band-edge and gap metadata is added to bands.

read_initial_structure(lines)

Read QE-generated initial axes and ion positions in bohr.

This is the authoritative geometry fallback for Bravais lattices generated by QE from a nonzero ibrav value.

read_structures(lines)

Read and bind structures from ionic-step output blocks.

relax_structures is a list of configuration objects. Each configuration contains atoms as a list of element labels and positions as an (natoms, 3) NumPy array. An axes (3, 3) array is included when a preceding CELL_PARAMETERS block is available. Crystal positions are converted to Cartesian coordinates when those axes are known.

Fixed-cell output can omit cell blocks, while variable-cell output normally supplies new axes with each structure.

read_pressure(lines)

Read the final reported pressure.

read_volume(lines)

Read the final reported unit-cell volume in bohr cubed.

read_stress(lines)

Read and bind the sequence of reported stress tensors.

stress is a NumPy array containing complete stress tensors in kbar, with shape (nsteps, 3, 3).

read_forces(lines)

Read and bind atomic-force histories. forces is a NumPy array with shape (nsteps, natoms, 3) in Ry/bohr. Atomic-force blocks with a known atom count are retained only when all atoms are present.

read_timing(lines)

Read total PWSCF CPU and wall-clock time in hours.

read_kpoints(lines)

Read and bind paired k-point tables and their weights.

A complete Cartesian table and its following crystal-coordinate table are required. kpoints_cart and kpoints_unit are NumPy arrays with shape (nkpoints, 3) in units of 2 pi/alat and crystal reciprocal coordinates, respectively. kweights is the matching one-dimensional weight array. No member is updated when either table is incomplete.

class nexus.pwscf_analyzer.PwscfXmlData(filepath)

Bases: DevBaseNexus

Read primary physical results from QE schema XML output.

Methods

copy()
extract_results(root)	Extract structures, energies, forces, and electronic arrays.
save([filepath])

clear
error
items
keys
load
nxs_print
update
values
warn

extract_results(root)

Extract structures, energies, forces, and electronic arrays.

class nexus.pwscf_analyzer.Pw2CasinoAnalyzer(filepath)

Bases: DevBaseNexus

Read kinetic energy reported by a PW2CASINO output file.

Parameters:

filepathstr or os.PathLike

Path to the PW2CASINO text-output file.

Attributes:

Kfloat or None

Kinetic energy parsed from the last applicable Kinetic ... = record. It remains None when no valid record is present.

Methods

copy()
save([filepath])

clear
error
items
keys
load
nxs_print
update
values
warn

class nexus.pwscf_analyzer.PwscfAnalyzer(input=None, outfile=None, *, analyze=False, path=None, xmlfile=None, pw2c_outfile=None, read_all=True, strict=True, required=None, md_only=False)

Bases: SimulationAnalyzer

Analyze output produced by Quantum ESPRESSO PWscf calculations.

The analyzer coordinates PWSCF text, legacy XML, and optional PW2CASINO readers for SCF, NSCF, relaxation, and variable-cell relaxation calculations.

Parameters:

inputSimulation, PwscfInput, str, os.PathLike, or None, optional

PWSCF simulation, parsed input, input-file path, or directory in which a single *.in input can be discovered.

outfilestr, os.PathLike, or None, optional

Path to PWSCF text output. Relative paths are resolved below path.

analyzebool, default=False

If True, parse the available log, legacy XML, and requested PW2CASINO output during initialization.

pathstr, os.PathLike, or None, optional

Base directory for relative paths and file discovery.

xmlfilestr, os.PathLike, or None, optional

Explicit modern data-file-schema.xml path.

pw2c_outfilestr, os.PathLike, or None, optional

Path to optional PW2CASINO text output.

read_allbool, default=True

Parse all available modern XML and text output. If False, parse XML first and parse text output only when a constructor-required quantity remains unavailable.

strictbool, default=True

Require explicitly supplied files, reject ambiguous discovery, and require at least one modern XML or text-output source. Parsed top-level calculation types must also agree. If False, missing or ambiguous files are skipped and disagreements are retained as a tuple.

requiredstr, iterable of str, or None, optional

Query quantities whose absence should raise RuntimeError instead of returning None. These quantities also control text-output fallback when read_all=False.

md_onlybool, default=False

For molecular-dynamics text output, stop after parsing MD histories.

Attributes:

pathstr

Directory containing the PWSCF input and output files.

abspathstr

Absolute path to the calculation directory.

infile_name, outfile_namestr or None

Names of the PWSCF input and text-output files.

pw2c_outfilestr or None

Path to the optional PW2CASINO output file, relative to path.

inputPwscfInput or None

Parsed PWSCF input when an input file is available.

simulation_structureStructure

Input structure supplied by a Simulation. This member is bound only when the analyzer is constructed from a simulation.

results_outPwscfOutData or None

Parsed PWSCF text-output data. It is None until analysis is performed.

results_xmlPwscfXmlData or obj or None

Parsed modern schema XML, or browse-only legacy XML when schema XML is absent. It remains None when XML is unavailable or cannot be parsed.

pw2casinoPw2CasinoAnalyzer or None

Parsed PW2CASINO data when an auxiliary output file is requested.

calculationstr, tuple, or None

Reconciled calculation type. A string is stored when all known parsed sources agree. Disagreement is represented by (input_type, xml_type, output_type), with None in unavailable or unparsed positions.

requiredset of str

Validated query quantities subject to required-data behavior.

source_statusobj

Diagnostic input, modern-XML, and text-output states, such as 'parsed', 'missing', 'ambiguous', 'parse_failed', or 'skipped'.

Methods

initial_structure(units=’A’)	(Structure or None) Initial structure in Angstrom ('A') or bohr ('B').
energy(units=’Ha’)	(float or None) Final total energy in 'eV', 'Ha', or 'Ry'.
kpoints(units=’B’)	(numpy.ndarray or None) Cartesian k-points in inverse Angstrom or inverse bohr with shape (nkpoints, 3). The unit argument is 'A' or 'B'.
kweights()	(numpy.ndarray or None) Dimensionless k-point weights with shape (nkpoints,).
eigenvalues(units=’eV’)	(numpy.ndarray or None) Kohn–Sham eigenvalues in 'eV', 'Ha', or 'Ry'. The leading dimension has length nkpoints; remaining dimensions represent spin, when present, and bands.
occupations()	(numpy.ndarray or None) Dimensionless Kohn–Sham occupations with the same layout as the eigenvalue array.
Ef(units=’eV’)	(float or None) Final Fermi energy in 'eV', 'Ha', or 'Ry'.
Evbm(units=’eV’)	(float or None) Final valence-band maximum in selected energy units.
Ecbm(units=’eV’)	(float or None) Final conduction-band minimum in selected energy units.
band_gap(units=’eV’)	(float or None) Fundamental electronic band gap in selected energy units.
fractional_occs(tol=1e-3)	(bool or None) Whether any occupation differs from both empty and full by more than tol.
relaxed_structure(units=’A’)	(Structure or None) Final relaxed structure in Angstrom ('A') or bohr ('B').
forces(units=’eV/A’)	(numpy.ndarray or None) Final ionic forces with shape (natoms, 3). Available units are 'eV/A', 'Ry/B', and 'Ha/B'.
stress(units=’GPa’)	(numpy.ndarray or None) Final stress tensor with shape (3, 3). Available units are 'Pa', 'bar', 'kbar', 'Mbar', 'GPa', and 'atm', 'eV/A^3', 'Ha/Bohr^3', and 'Ry/Bohr^3'.
pressure(units=’GPa’)	(float or None) Final hydrostatic pressure in the units accepted by stress.
require(*quantities)	Add query quantities to the required-data policy without parsing.
available(*quantities)	(bool) Report whether every named quantity is currently queryable.
make_movie(filename, filepath=None)	Write the parsed relaxation trajectory as a tiled XYZ movie.
plot_bandstructure(…)	Plot analyzed band energies relative to the valence-band maximum.

Raises:

FileNotFoundError

During strict analysis, if a supplied input, output, modern XML, or requested PW2CASINO file does not exist.

RuntimeError

During strict analysis, if discovery is ambiguous or parsed top-level calculation types disagree.

Notes

Modern schema XML is the primary source for query data, with text output used as a field-by-field fallback. Legacy XML is browse-only. A query returns None when applicable data was not parsed unless the quantity is required. Calling a query before completed analysis or for a definitively unsupported calculation raises RuntimeError. Data that is present is returned even when unusual for the reconciled calculation type. Supplying unsupported units raises ValueError.

Initial structure, k-point, and electronic quantities apply to all supported calculation modes. Relaxed structures apply to relaxation and molecular-dynamics modes; forces, stress, and pressure apply to scf, relaxation, and molecular-dynamics modes.

all_modes = frozenset({'bands', 'md', 'nscf', 'relax', 'scf', 'vc-md', 'vc-relax'})

energy_modes = frozenset({'md', 'nscf', 'relax', 'scf', 'vc-md', 'vc-relax'})

electronic_modes = frozenset({'bands', 'md', 'nscf', 'relax', 'scf', 'vc-md', 'vc-relax'})

relaxation_modes = frozenset({'md', 'relax', 'vc-md', 'vc-relax'})

force_modes = frozenset({'md', 'relax', 'scf', 'vc-md', 'vc-relax'})

quantity_names = frozenset({'Ecbm', 'Ef', 'Evbm', 'band_gap', 'eigenvalues', 'energy', 'forces', 'fractional_occs', 'initial_structure', 'kpoints', 'kweights', 'occupations', 'pressure', 'relaxed_structure', 'stress'})

pressure_units = mappingproxy({'Pa': 1.0, 'bar': 100000.0, 'kbar': 100000000.0, 'Mbar': 100000000000.0, 'GPa': 1000000000.0, 'atm': 101325.0, 'eV/A^3': 160217646000.0, 'Ha/Bohr^3': 29421011107479.48, 'Ry/Bohr^3': 14710505553739.74})

initial_structure(units='A')

Return the initial structure.

Parameters:

units{‘A’, ‘B’}, default=’A’

Requested length unit: Angstrom or bohr.

Returns:

Structure or None

Initial structure with axes and pos arrays of shape (3, 3) and (natoms, 3), respectively, or None.

energy(units='Ha')

Return the final total energy.

Parameters:

units{‘eV’, ‘Ha’, ‘Ry’}, default=’Ha’

Requested energy unit.

Returns:

float or None

Final total energy, or None if it was not reported.

kpoints(units='B')

Return Cartesian k-points.

Parameters:

units{‘A’, ‘B’}, default=’B’

Reciprocal length unit, inverse Angstrom or inverse bohr.

Returns:

numpy.ndarray or None

Float array with shape (nkpoints, 3), or None.

kweights()

Return k-point integration weights.

Returns:

numpy.ndarray or None

One-dimensional float array of shape (nkpoints,), or None.

eigenvalues(units='eV')

Return Kohn–Sham eigenvalues.

Parameters:

units{‘eV’, ‘Ha’, ‘Ry’}, default=’eV’

Requested energy unit.

Returns:

numpy.ndarray or None

Float array shaped (nkpoints, nbands) for non-spin runs or (nkpoints, 2, nbands) for collinear spin runs, or None.

occupations()

Return Kohn–Sham occupations.

Returns:

numpy.ndarray or None

Dimensionless float array with the shape returned by eigenvalues, or None.

Ef(units='eV')

Return the final Fermi energy.

Parameters:

units{‘eV’, ‘Ha’, ‘Ry’}, default=’eV’

Requested energy unit.

Returns:

float or None

Fermi energy, or None when unavailable.

Evbm(units='eV')

Return the valence-band maximum.

Parameters:

units{‘eV’, ‘Ha’, ‘Ry’}, default=’eV’

Requested energy unit.

Returns:

float or None

Valence-band maximum, or None when band edges are unavailable.

Ecbm(units='eV')

Return the conduction-band minimum.

Parameters:

units{‘eV’, ‘Ha’, ‘Ry’}, default=’eV’

Requested energy unit.

Returns:

float or None

Conduction-band minimum, or None when unavailable.

band_gap(units='eV')

Return the fundamental band gap.

Parameters:

units{‘eV’, ‘Ha’, ‘Ry’}, default=’eV’

Requested energy unit.

Returns:

float or None

Conduction-minus-valence energy, or None when unavailable.

fractional_occs(tol=0.001)

Determine whether any occupation is fractional.

Parameters:

tolfloat, default=1e-3

Absolute tolerance for identifying empty and full occupations.

Returns:

bool or None

True when any occupation is fractional, or None when the occupation array is unavailable.

relaxed_structure(units='A')

Return the final ionic structure.

Parameters:

units{‘A’, ‘B’}, default=’A’

Requested length unit: Angstrom or bohr.

Returns:

Structure or None

Final structure with axes (3, 3) and positions (natoms, 3), or None.

forces(units='eV/A')

Return final ionic forces.

Parameters:

units{‘eV/A’, ‘Ry/B’, ‘Ha/B’}, default=’eV/A’

Requested energy-per-length unit.

Returns:

numpy.ndarray or None

Float array of shape (natoms, 3) containing final Cartesian forces, or None.

stress(units='GPa')

Return the final stress tensor.

Parameters:

units{‘Pa’, ‘bar’, ‘kbar’, ‘Mbar’, ‘GPa’, ‘atm’, ‘eV/A^3’, ‘Ha/Bohr^3’, ‘Ry/Bohr^3’}, default=’GPa’

Requested pressure or energy-density unit.

Returns:

numpy.ndarray or None

Float array of shape (3, 3), or None.

pressure(units='GPa')

Return final hydrostatic pressure.

Parameters:

units{‘Pa’, ‘bar’, ‘kbar’, ‘Mbar’, ‘GPa’, ‘atm’, ‘eV/A^3’, ‘Ha/Bohr^3’, ‘Ry/Bohr^3’}, default=’GPa’

Requested pressure or energy-density unit.

Returns:

float or None

Trace of the final stress tensor divided by three, or None.

require(*quantities)

Add query quantities to the required-data policy.

Parameters:

*quantitiesstr

Case-sensitive names from quantity_names.

Returns:

None

Notes

This method only updates required. It does not parse files, reanalyze existing results, or check current availability.

available(*quantities)

Return whether all named query quantities are available.

Parameters:

*quantitiesstr

Case-sensitive names from quantity_names.

Returns:

bool

True only when every named query returns a value other than None. With no names, returns True.

Raises:

RuntimeError

If analysis has not completed.

ValueError

If any quantity name is invalid.

Notes

Required-data and calculation-applicability errors are suppressed for this check. The method never parses or reanalyzes data.

analyze()

Analyze available PWSCF text, legacy XML, and PW2CASINO output.

analyze_xml(schema_file=None, *, discover=True)

Locate schema XML first, falling back to legacy PWscf XML.

analyze_legacy_xml(data, datadir)

Extract k-point and orbital data from legacy PWscf XML.

md_statistics(equil=None)

Return summary statistics for parsed molecular-dynamics histories.

md_plots(*, show=True)

Plot molecular-dynamics energy, temperature, and pressure histories.

make_movie(filename, filepath=None)

Write the parsed relaxation trajectory as a tiled XYZ movie.

plot_bandstructure(filename=None, filepath=None, max_min_e=None, *, show=False, save=True, show_vbm_cbm=True, k_labels=None)

Plot the analyzed band structure along a reciprocal-space path.

class nexus.pwscf_data_reader.QEXML

Bases: DevBaseNexus

Methods

copy()
save([filepath])

clear
error
finalize
items
keys
load
nxs_print
update
values
warn

array_keys = frozenset({'_value', 'columns', 'len', 'size', 'type'})

finalize()

nexus.pwscf_data_reader.readval(s)

nexus.pwscf_data_reader.read_qexml(inp)

nexus.pwscf_postprocessors.readval(val)

nexus.pwscf_postprocessors.writeval(val)

class nexus.pwscf_postprocessors.Namelist(text=None, **vals)

Bases: DevBaseNexus

Methods

copy()
save([filepath])

assign_values
check_names
class_init
clear
error
items
keys
load
nxs_print
read_text
update
values
warn
write_text

classmethod class_init()

check_names(label, names)

assign_values(label, **vals)

read_text(text)

write_text()

name_set = {}

namelist = 'unknown'

names = []

class nexus.pwscf_postprocessors.NamelistInput(filepath=None, **vals)

Bases: SimulationInput

Attributes:

working_directory

Methods

copy()
enter(directory, *[, changedir, msg])	Have Nexus enter a directory and change its current working directory.
nxs_print(*texts[, n, progress])	Write text to standard output.
save([filepath])

class_init
clear
error
incorporate_system
is_valid
items
keys
leave
load
mem_usage
read
read_file_text
read_text
return_structure
return_system
update
values
warn
write
write_file_text
write_text

classmethod class_init()

read_text(text, filepath=None)

write_text(filepath=None)

name_map

namelist_classes

namelist_set = {}

namelists = []

class nexus.pwscf_postprocessors.PostProcessSimulation(*, job: Job, identifier: str | None = None, path: PathLike = '', infile: PathLike | None = None, outfile: PathLike | None = None, errfile: PathLike | None = None, nexus_logfile: PathLike | None = None, imagefile: PathLike | None = None, input: SimulationInput | None = None, files: Collection[PathLike] | None = None, dependencies: tuple[Simulation, str] | list[tuple[Simulation, str]] | None = None, analysis_request: QmcpackAnalysisRequest | None = None, block: bool = False, block_subcascade: bool = False, app_name: str | PathLike | None = None, app_props: Collection[str] | None = None, system: PhysicalSystem | None = None, skip_submit: bool | None = None, force_write: bool = False, simlabel: str | None = None, fake_sim: bool | None = None, restartable: bool = False, force_restart: bool = False)

Bases: Simulation

Attributes:

working_directory

Methods

acquire_dependents(sim)
copy()
eliminate()
enter(directory, *[, changedir, msg])	Have Nexus enter a directory and change its current working directory.
nxs_print(*texts[, n, progress])	Write text to standard output.
save([filepath])
separate_inputs(kwargs[, overlapping_kw, sim_kw])
traverse_full_cascade(operation, *args, **kwargs)

active
analyze
analyzer_type
app_command
attempt_files
block_dependents
check_dependencies
check_result
check_sim_status
check_status
check_subcascade
clear
clear_all_sims
code_name
completed
condense_name
copy_file
create_directories
depends
downstream_simids
errfile_text
error
execute
fake
fill_produces
fill_products
get_dependencies
get_output
get_output_files
get_result
has_generic_input
idstr
incorporate_result
init_job
init_job_extra
input_type
items
keys
leave
load
load_analyzer_image
load_image
mem_usage
outfile_text
post_analyze
post_init
post_submit
pre_check_status
pre_create_directories
pre_init
pre_send_files
pre_write_inputs
progress
propagate_identifier
ready
reconstruct_cascade
record_timestamp
reset_indicators
reset_wait_ids
save_analyzer_image
save_attempt
save_image
send_files
set_app_name
set_directories
show_input
submit
traverse_cascade
undo_depends
update
update_process_id
values
warn
write_dependents
write_inputs
write_prep

analyzer_type

alias of NullSimulationAnalyzer

check_result(result_name, sim)

app_command()

check_sim_status()

get_output_files()

nexus.pwscf_postprocessors.generate_ppsim(gen_input=None, Sim=None, **kwargs)

class nexus.pwscf_postprocessors.PPInputppNamelist(text=None, **vals)

Bases: Namelist

Methods

copy()
save([filepath])

assign_values
check_names
class_init
clear
error
items
keys
load
nxs_print
read_text
update
values
warn
write_text

namelist = 'inputpp'

names = ('prefix', 'outdir', 'filplot', 'plot_num', 'spin_component', 'sample_bias', 'kpoint', 'kband', 'lsign', 'emin', 'emax')

name_set = {'emax', 'emin', 'filplot', 'kband', 'kpoint', 'lsign', 'outdir', 'plot_num', 'prefix', 'sample_bias', 'spin_component'}

class nexus.pwscf_postprocessors.PPPlotNamelist(text=None, **vals)

Bases: Namelist

Methods

copy()
save([filepath])

assign_values
check_names
class_init
clear
error
items
keys
load
nxs_print
read_text
update
values
warn
write_text

namelist = 'plot'

names = ('nfile', 'filepp', 'weight', 'iflag', 'output_format', 'fileout', 'interpolation', 'e1', 'e2', 'e3', 'x0', 'nx', 'ny', 'nz', 'radius')

name_set = {'e1', 'e2', 'e3', 'fileout', 'filepp', 'iflag', 'interpolation', 'nfile', 'nx', 'ny', 'nz', 'output_format', 'radius', 'weight', 'x0'}

class nexus.pwscf_postprocessors.PPInput(filepath=None, **vals)

Bases: NamelistInput

Attributes:

working_directory

Methods

copy()
enter(directory, *[, changedir, msg])	Have Nexus enter a directory and change its current working directory.
nxs_print(*texts[, n, progress])	Write text to standard output.
save([filepath])

class_init
clear
error
incorporate_system
is_valid
items
keys
leave
load
mem_usage
read
read_file_text
read_text
return_structure
return_system
update
values
warn
write
write_file_text
write_text

namelists = ('inputpp', 'plot')

namelist_classes = inputpp               type                   plot                  type                

name_map = e1                    str                    e2                    str                    e3                    str                    emax                  str                    emin                  str                    fileout               str                    filepp                str                    filplot               str                    iflag                 str                    interpolation         str                    kband                 str                    kpoint                str                    lsign                 str                    nfile                 str                    nx                    str                    ny                    str                    nz                    str                    outdir                str                    output_format         str                    plot_num              str                    prefix                str                    radius                str                    sample_bias           str                    spin_component        str                    weight                str                    x0                    str                 

namelist_set = {'inputpp', 'plot'}

class nexus.pwscf_postprocessors.PP(*, job: Job, identifier: str | None = None, path: PathLike = '', infile: PathLike | None = None, outfile: PathLike | None = None, errfile: PathLike | None = None, nexus_logfile: PathLike | None = None, imagefile: PathLike | None = None, input: SimulationInput | None = None, files: Collection[PathLike] | None = None, dependencies: tuple[Simulation, str] | list[tuple[Simulation, str]] | None = None, analysis_request: QmcpackAnalysisRequest | None = None, block: bool = False, block_subcascade: bool = False, app_name: str | PathLike | None = None, app_props: Collection[str] | None = None, system: PhysicalSystem | None = None, skip_submit: bool | None = None, force_write: bool = False, simlabel: str | None = None, fake_sim: bool | None = None, restartable: bool = False, force_restart: bool = False)

Bases: PostProcessSimulation

Attributes:

working_directory

Methods

acquire_dependents(sim)
copy()
eliminate()
enter(directory, *[, changedir, msg])	Have Nexus enter a directory and change its current working directory.
nxs_print(*texts[, n, progress])	Write text to standard output.
save([filepath])
separate_inputs(kwargs[, overlapping_kw, sim_kw])
traverse_full_cascade(operation, *args, **kwargs)

active
analyze
analyzer_type
app_command
attempt_files
block_dependents
check_dependencies
check_result
check_sim_status
check_status
check_subcascade
clear
clear_all_sims
code_name
completed
condense_name
copy_file
create_directories
depends
downstream_simids
errfile_text
error
execute
fake
fill_produces
fill_products
get_dependencies
get_output
get_output_files
get_result
has_generic_input
idstr
incorporate_result
init_job
init_job_extra
input_type
items
keys
leave
load
load_analyzer_image
load_image
mem_usage
outfile_text
post_analyze
post_init
post_submit
pre_check_status
pre_create_directories
pre_init
pre_send_files
pre_write_inputs
progress
propagate_identifier
ready
reconstruct_cascade
record_timestamp
reset_indicators
reset_wait_ids
save_analyzer_image
save_attempt
save_image
send_files
set_app_name
set_directories
show_input
submit
traverse_cascade
undo_depends
update
update_process_id
values
warn
write_dependents
write_inputs
write_prep

input_type

alias of PPInput

generic_identifier = 'pp'

application = 'pp.x'

nexus.pwscf_postprocessors.generate_pp_input

alias of PPInput

nexus.pwscf_postprocessors.generate_pp(**kwargs)

class nexus.pwscf_postprocessors.DosNamelist(text=None, **vals)

Bases: Namelist

Methods

copy()
save([filepath])

assign_values
check_names
class_init
clear
error
items
keys
load
nxs_print
read_text
update
values
warn
write_text

namelist = 'dos'

names = ('prefix', 'outdir', 'ngauss', 'degauss', 'Emin', 'Emax', 'DeltaE', 'fildos')

name_set = {'DeltaE', 'Emax', 'Emin', 'degauss', 'fildos', 'ngauss', 'outdir', 'prefix'}

class nexus.pwscf_postprocessors.DosInput(filepath=None, **vals)

Bases: NamelistInput

Attributes:

working_directory

Methods

copy()
enter(directory, *[, changedir, msg])	Have Nexus enter a directory and change its current working directory.
nxs_print(*texts[, n, progress])	Write text to standard output.
save([filepath])

class_init
clear
error
incorporate_system
is_valid
items
keys
leave
load
mem_usage
read
read_file_text
read_text
return_structure
return_system
update
values
warn
write
write_file_text
write_text

namelists = ('dos',)

namelist_classes = dos                   type                

name_map = DeltaE                str                    Emax                  str                    Emin                  str                    degauss               str                    fildos                str                    ngauss                str                    outdir                str                    prefix                str                 

namelist_set = {'dos'}

class nexus.pwscf_postprocessors.Dos(*, job: Job, identifier: str | None = None, path: PathLike = '', infile: PathLike | None = None, outfile: PathLike | None = None, errfile: PathLike | None = None, nexus_logfile: PathLike | None = None, imagefile: PathLike | None = None, input: SimulationInput | None = None, files: Collection[PathLike] | None = None, dependencies: tuple[Simulation, str] | list[tuple[Simulation, str]] | None = None, analysis_request: QmcpackAnalysisRequest | None = None, block: bool = False, block_subcascade: bool = False, app_name: str | PathLike | None = None, app_props: Collection[str] | None = None, system: PhysicalSystem | None = None, skip_submit: bool | None = None, force_write: bool = False, simlabel: str | None = None, fake_sim: bool | None = None, restartable: bool = False, force_restart: bool = False)

Bases: PostProcessSimulation

Attributes:

working_directory

Methods

acquire_dependents(sim)
copy()
eliminate()
enter(directory, *[, changedir, msg])	Have Nexus enter a directory and change its current working directory.
nxs_print(*texts[, n, progress])	Write text to standard output.
save([filepath])
separate_inputs(kwargs[, overlapping_kw, sim_kw])
traverse_full_cascade(operation, *args, **kwargs)

active
analyze
analyzer_type
app_command
attempt_files
block_dependents
check_dependencies
check_result
check_sim_status
check_status
check_subcascade
clear
clear_all_sims
code_name
completed
condense_name
copy_file
create_directories
depends
downstream_simids
errfile_text
error
execute
fake
fill_produces
fill_products
get_dependencies
get_output
get_output_files
get_result
has_generic_input
idstr
incorporate_result
init_job
init_job_extra
input_type
items
keys
leave
load
load_analyzer_image
load_image
mem_usage
outfile_text
post_analyze
post_init
post_submit
pre_check_status
pre_create_directories
pre_init
pre_send_files
pre_write_inputs
progress
propagate_identifier
ready
reconstruct_cascade
record_timestamp
reset_indicators
reset_wait_ids
save_analyzer_image
save_attempt
save_image
send_files
set_app_name
set_directories
show_input
submit
traverse_cascade
undo_depends
update
update_process_id
values
warn
write_dependents
write_inputs
write_prep

input_type

alias of DosInput

generic_identifier = 'dos'

application = 'dos.x'

nexus.pwscf_postprocessors.generate_dos_input

alias of DosInput

nexus.pwscf_postprocessors.generate_dos(**kwargs)

class nexus.pwscf_postprocessors.BandsNamelist(text=None, **vals)

Bases: Namelist

Methods

copy()
save([filepath])

assign_values
check_names
class_init
clear
error
items
keys
load
nxs_print
read_text
update
values
warn
write_text

namelist = 'bands'

names = ('prefix', 'outdir', 'filband', 'spin_component', 'lsigma', 'lp', 'filp', 'lsym', 'no_overlap', 'plot_2d', 'firstk', 'lastk')

name_set = {'filband', 'filp', 'firstk', 'lastk', 'lp', 'lsigma', 'lsym', 'no_overlap', 'outdir', 'plot_2d', 'prefix', 'spin_component'}

class nexus.pwscf_postprocessors.BandsInput(filepath=None, **vals)

Bases: NamelistInput

Attributes:

working_directory

Methods

copy()
enter(directory, *[, changedir, msg])	Have Nexus enter a directory and change its current working directory.
nxs_print(*texts[, n, progress])	Write text to standard output.
save([filepath])

class_init
clear
error
incorporate_system
is_valid
items
keys
leave
load
mem_usage
read
read_file_text
read_text
return_structure
return_system
update
values
warn
write
write_file_text
write_text

namelists = ('bands',)

namelist_classes = bands                 type                

name_map = filband               str                    filp                  str                    firstk                str                    lastk                 str                    lp                    str                    lsigma                str                    lsym                  str                    no_overlap            str                    outdir                str                    plot_2d               str                    prefix                str                    spin_component        str                 

namelist_set = {'bands'}

class nexus.pwscf_postprocessors.Bands(*, job: Job, identifier: str | None = None, path: PathLike = '', infile: PathLike | None = None, outfile: PathLike | None = None, errfile: PathLike | None = None, nexus_logfile: PathLike | None = None, imagefile: PathLike | None = None, input: SimulationInput | None = None, files: Collection[PathLike] | None = None, dependencies: tuple[Simulation, str] | list[tuple[Simulation, str]] | None = None, analysis_request: QmcpackAnalysisRequest | None = None, block: bool = False, block_subcascade: bool = False, app_name: str | PathLike | None = None, app_props: Collection[str] | None = None, system: PhysicalSystem | None = None, skip_submit: bool | None = None, force_write: bool = False, simlabel: str | None = None, fake_sim: bool | None = None, restartable: bool = False, force_restart: bool = False)

Bases: PostProcessSimulation

Attributes:

working_directory

Methods

acquire_dependents(sim)
copy()
eliminate()
enter(directory, *[, changedir, msg])	Have Nexus enter a directory and change its current working directory.
nxs_print(*texts[, n, progress])	Write text to standard output.
save([filepath])
separate_inputs(kwargs[, overlapping_kw, sim_kw])
traverse_full_cascade(operation, *args, **kwargs)

active
analyze
analyzer_type
app_command
attempt_files
block_dependents
check_dependencies
check_result
check_sim_status
check_status
check_subcascade
clear
clear_all_sims
code_name
completed
condense_name
copy_file
create_directories
depends
downstream_simids
errfile_text
error
execute
fake
fill_produces
fill_products
get_dependencies
get_output
get_output_files
get_result
has_generic_input
idstr
incorporate_result
init_job
init_job_extra
input_type
items
keys
leave
load
load_analyzer_image
load_image
mem_usage
outfile_text
post_analyze
post_init
post_submit
pre_check_status
pre_create_directories
pre_init
pre_send_files
pre_write_inputs
progress
propagate_identifier
ready
reconstruct_cascade
record_timestamp
reset_indicators
reset_wait_ids
save_analyzer_image
save_attempt
save_image
send_files
set_app_name
set_directories
show_input
submit
traverse_cascade
undo_depends
update
update_process_id
values
warn
write_dependents
write_inputs
write_prep

input_type

alias of BandsInput

generic_identifier = 'bands'

application = 'bands.x'

nexus.pwscf_postprocessors.generate_bands_input

alias of BandsInput

nexus.pwscf_postprocessors.generate_bands(**kwargs)

class nexus.pwscf_postprocessors.ProjwfcNamelist(text=None, **vals)

Bases: Namelist

Methods

copy()
save([filepath])

assign_values
check_names
class_init
clear
error
items
keys
load
nxs_print
read_text
update
values
warn
write_text

namelist = 'projwfc'

names = ('ngauss', 'degauss', 'Emin', 'Emax', 'deltaE', 'prefix', 'outdir', 'fildos', 'filproj', 'filpdos', 'lsym', 'pawproj', 'lwrite_overlaps', 'lbinary_data')

name_set = {'Emax', 'Emin', 'degauss', 'deltaE', 'fildos', 'filpdos', 'filproj', 'lbinary_data', 'lsym', 'lwrite_overlaps', 'ngauss', 'outdir', 'pawproj', 'prefix'}

class nexus.pwscf_postprocessors.ProjwfcInput(filepath=None, **vals)

Bases: NamelistInput

Attributes:

working_directory

Methods

copy()
enter(directory, *[, changedir, msg])	Have Nexus enter a directory and change its current working directory.
nxs_print(*texts[, n, progress])	Write text to standard output.
save([filepath])

class_init
clear
error
incorporate_system
is_valid
items
keys
leave
load
mem_usage
read
read_file_text
read_text
return_structure
return_system
update
values
warn
write
write_file_text
write_text

namelists = ('projwfc',)

namelist_classes = projwfc               type                

name_map = Emax                  str                    Emin                  str                    degauss               str                    deltaE                str                    fildos                str                    filpdos               str                    filproj               str                    lbinary_data          str                    lsym                  str                    lwrite_overlaps       str                    ngauss                str                    outdir                str                    pawproj               str                    prefix                str                 

namelist_set = {'projwfc'}

class nexus.pwscf_postprocessors.ProjwfcAnalyzer(arg0=None, outfile=None, *, analyze=False, warn=False, strict=False)

Bases: SimulationAnalyzer

Attributes:

working_directory

Methods

copy()
enter(directory, *[, changedir, msg])	Have Nexus enter a directory and change its current working directory.
nxs_print(*texts[, n, progress])	Write text to standard output.
save([filepath])

analyze
clear
close_log
error
items
keys
leave
load
mem_usage
open_log
read_lowdin
read_states
update
values
warn
write_lowdin

analyze()

open_log()

read_states()

read_lowdin()

write_lowdin(filepath=None, sum=None, tot=None, pol=None, up=None, down=None, *, all=True, long=False)

close_log()

class nexus.pwscf_postprocessors.Projwfc(*, job: Job, identifier: str | None = None, path: PathLike = '', infile: PathLike | None = None, outfile: PathLike | None = None, errfile: PathLike | None = None, nexus_logfile: PathLike | None = None, imagefile: PathLike | None = None, input: SimulationInput | None = None, files: Collection[PathLike] | None = None, dependencies: tuple[Simulation, str] | list[tuple[Simulation, str]] | None = None, analysis_request: QmcpackAnalysisRequest | None = None, block: bool = False, block_subcascade: bool = False, app_name: str | PathLike | None = None, app_props: Collection[str] | None = None, system: PhysicalSystem | None = None, skip_submit: bool | None = None, force_write: bool = False, simlabel: str | None = None, fake_sim: bool | None = None, restartable: bool = False, force_restart: bool = False)

Bases: PostProcessSimulation

Attributes:

working_directory

Methods

acquire_dependents(sim)
copy()
eliminate()
enter(directory, *[, changedir, msg])	Have Nexus enter a directory and change its current working directory.
nxs_print(*texts[, n, progress])	Write text to standard output.
save([filepath])
separate_inputs(kwargs[, overlapping_kw, sim_kw])
traverse_full_cascade(operation, *args, **kwargs)

active
analyze
analyzer_type
app_command
attempt_files
block_dependents
check_dependencies
check_result
check_sim_status
check_status
check_subcascade
clear
clear_all_sims
code_name
completed
condense_name
copy_file
create_directories
depends
downstream_simids
errfile_text
error
execute
fake
fill_produces
fill_products
get_dependencies
get_output
get_output_files
get_result
has_generic_input
idstr
incorporate_result
init_job
init_job_extra
input_type
items
keys
leave
load
load_analyzer_image
load_image
mem_usage
outfile_text
post_analyze
post_init
post_submit
pre_check_status
pre_create_directories
pre_init
pre_send_files
pre_write_inputs
progress
propagate_identifier
ready
reconstruct_cascade
record_timestamp
reset_indicators
reset_wait_ids
save_analyzer_image
save_attempt
save_image
send_files
set_app_name
set_directories
show_input
submit
traverse_cascade
undo_depends
update
update_process_id
values
warn
write_dependents
write_inputs
write_prep

input_type

alias of ProjwfcInput

analyzer_type

alias of ProjwfcAnalyzer

generic_identifier = 'projwfc'

application = 'projwfc.x'

post_analyze(analyzer)

nexus.pwscf_postprocessors.generate_projwfc_input(prefix='pwscf', outdir='pwscf_output', **vals)

nexus.pwscf_postprocessors.generate_projwfc(**kwargs)

class nexus.pwscf_postprocessors.CpppInputppNamelist(text=None, **vals)

Bases: Namelist

Methods

copy()
save([filepath])

assign_values
check_names
class_init
clear
error
items
keys
load
nxs_print
read_text
update
values
warn
write_text

namelist = 'inputpp'

names = ('prefix', 'fileout', 'output', 'outdir', 'lcharge', 'lforces', 'ldynamics', 'lpdb', 'lrotation', 'ns1', 'ns2', 'ns3', 'np1', 'np2', 'np3', 'nframes', 'ndr', 'atomic_number', 'charge_density', 'state', 'lbinary')

name_set = {'atomic_number', 'charge_density', 'fileout', 'lbinary', 'lcharge', 'ldynamics', 'lforces', 'lpdb', 'lrotation', 'ndr', 'nframes', 'np1', 'np2', 'np3', 'ns1', 'ns2', 'ns3', 'outdir', 'output', 'prefix', 'state'}

class nexus.pwscf_postprocessors.CpppInput(filepath=None, **vals)

Bases: NamelistInput

Attributes:

working_directory

Methods

copy()
enter(directory, *[, changedir, msg])	Have Nexus enter a directory and change its current working directory.
nxs_print(*texts[, n, progress])	Write text to standard output.
save([filepath])

class_init
clear
error
incorporate_system
is_valid
items
keys
leave
load
mem_usage
read
read_file_text
read_text
return_structure
return_system
update
values
warn
write
write_file_text
write_text

namelists = ('inputpp',)

namelist_classes = inputpp               type                

name_map = atomic_number         str                    charge_density        str                    fileout               str                    lbinary               str                    lcharge               str                    ldynamics             str                    lforces               str                    lpdb                  str                    lrotation             str                    ndr                   str                    nframes               str                    np1                   str                    np2                   str                    np3                   str                    ns1                   str                    ns2                   str                    ns3                   str                    outdir                str                    output                str                    prefix                str                    state                 str                 

namelist_set = {'inputpp'}

class nexus.pwscf_postprocessors.Cppp(*, job: Job, identifier: str | None = None, path: PathLike = '', infile: PathLike | None = None, outfile: PathLike | None = None, errfile: PathLike | None = None, nexus_logfile: PathLike | None = None, imagefile: PathLike | None = None, input: SimulationInput | None = None, files: Collection[PathLike] | None = None, dependencies: tuple[Simulation, str] | list[tuple[Simulation, str]] | None = None, analysis_request: QmcpackAnalysisRequest | None = None, block: bool = False, block_subcascade: bool = False, app_name: str | PathLike | None = None, app_props: Collection[str] | None = None, system: PhysicalSystem | None = None, skip_submit: bool | None = None, force_write: bool = False, simlabel: str | None = None, fake_sim: bool | None = None, restartable: bool = False, force_restart: bool = False)

Bases: PostProcessSimulation

Attributes:

working_directory

Methods

acquire_dependents(sim)
copy()
eliminate()
enter(directory, *[, changedir, msg])	Have Nexus enter a directory and change its current working directory.
nxs_print(*texts[, n, progress])	Write text to standard output.
save([filepath])
separate_inputs(kwargs[, overlapping_kw, sim_kw])
traverse_full_cascade(operation, *args, **kwargs)

active
analyze
analyzer_type
app_command
attempt_files
block_dependents
check_dependencies
check_result
check_sim_status
check_status
check_subcascade
clear
clear_all_sims
code_name
completed
condense_name
copy_file
create_directories
depends
downstream_simids
errfile_text
error
execute
fake
fill_produces
fill_products
get_dependencies
get_output
get_output_files
get_result
has_generic_input
idstr
incorporate_result
init_job
init_job_extra
input_type
items
keys
leave
load
load_analyzer_image
load_image
mem_usage
outfile_text
post_analyze
post_init
post_submit
pre_check_status
pre_create_directories
pre_init
pre_send_files
pre_write_inputs
progress
propagate_identifier
ready
reconstruct_cascade
record_timestamp
reset_indicators
reset_wait_ids
save_analyzer_image
save_attempt
save_image
send_files
set_app_name
set_directories
show_input
submit
traverse_cascade
undo_depends
update
update_process_id
values
warn
write_dependents
write_inputs
write_prep

input_type

alias of CpppInput

generic_identifier = 'cppp'

application = 'cppp.x'

nexus.pwscf_postprocessors.generate_cppp_input

alias of CpppInput

nexus.pwscf_postprocessors.generate_cppp(**kwargs)

class nexus.pwscf_postprocessors.PwexportInputppNamelist(text=None, **vals)

Bases: Namelist

Methods

copy()
save([filepath])

assign_values
check_names
class_init
clear
error
items
keys
load
nxs_print
read_text
update
values
warn
write_text

namelist = 'inputpp'

names = ('prefix', 'outdir', 'pseudo_dir', 'psfile', 'single_file', 'ascii', 'pp_file', 'uspp_spsi')

name_set = {'ascii', 'outdir', 'pp_file', 'prefix', 'pseudo_dir', 'psfile', 'single_file', 'uspp_spsi'}

class nexus.pwscf_postprocessors.PwexportInput(filepath=None, **vals)

Bases: NamelistInput

Attributes:

working_directory

Methods

copy()
enter(directory, *[, changedir, msg])	Have Nexus enter a directory and change its current working directory.
nxs_print(*texts[, n, progress])	Write text to standard output.
save([filepath])

class_init
clear
error
incorporate_system
is_valid
items
keys
leave
load
mem_usage
read
read_file_text
read_text
return_structure
return_system
update
values
warn
write
write_file_text
write_text

namelists = ('inputpp',)

namelist_classes = inputpp               type                

name_map = ascii                 str                    outdir                str                    pp_file               str                    prefix                str                    pseudo_dir            str                    psfile                str                    single_file           str                    uspp_spsi             str                 

namelist_set = {'inputpp'}

class nexus.pwscf_postprocessors.Pwexport(*, job: Job, identifier: str | None = None, path: PathLike = '', infile: PathLike | None = None, outfile: PathLike | None = None, errfile: PathLike | None = None, nexus_logfile: PathLike | None = None, imagefile: PathLike | None = None, input: SimulationInput | None = None, files: Collection[PathLike] | None = None, dependencies: tuple[Simulation, str] | list[tuple[Simulation, str]] | None = None, analysis_request: QmcpackAnalysisRequest | None = None, block: bool = False, block_subcascade: bool = False, app_name: str | PathLike | None = None, app_props: Collection[str] | None = None, system: PhysicalSystem | None = None, skip_submit: bool | None = None, force_write: bool = False, simlabel: str | None = None, fake_sim: bool | None = None, restartable: bool = False, force_restart: bool = False)

Bases: PostProcessSimulation

Attributes:

working_directory

Methods

acquire_dependents(sim)
copy()
eliminate()
enter(directory, *[, changedir, msg])	Have Nexus enter a directory and change its current working directory.
nxs_print(*texts[, n, progress])	Write text to standard output.
save([filepath])
separate_inputs(kwargs[, overlapping_kw, sim_kw])
traverse_full_cascade(operation, *args, **kwargs)

active
analyze
analyzer_type
app_command
attempt_files
block_dependents
check_dependencies
check_result
check_sim_status
check_status
check_subcascade
clear
clear_all_sims
code_name
completed
condense_name
copy_file
create_directories
depends
downstream_simids
errfile_text
error
execute
fake
fill_produces
fill_products
get_dependencies
get_output
get_output_files
get_result
has_generic_input
idstr
incorporate_result
init_job
init_job_extra
input_type
items
keys
leave
load
load_analyzer_image
load_image
mem_usage
outfile_text
post_analyze
post_init
post_submit
pre_check_status
pre_create_directories
pre_init
pre_send_files
pre_write_inputs
progress
propagate_identifier
ready
reconstruct_cascade
record_timestamp
reset_indicators
reset_wait_ids
save_analyzer_image
save_attempt
save_image
send_files
set_app_name
set_directories
show_input
submit
traverse_cascade
undo_depends
update
update_process_id
values
warn
write_dependents
write_inputs
write_prep

input_type

alias of PwexportInput

generic_identifier = 'pwexport'

application = 'pw_export.x'

nexus.pwscf_postprocessors.generate_pwexport_input

alias of PwexportInput

nexus.pwscf_postprocessors.generate_pwexport(**kwargs)

class nexus.pwscf_postprocessors.HpNamelist(text=None, **vals)

Bases: Namelist

Methods

copy()
save([filepath])

assign_values
check_names
class_init
clear
error
items
keys
load
nxs_print
read_text
update
values
warn
write_text

namelist = 'inputhp'

names = ('prefix', 'outdir', 'max_seconds', 'nq1', 'nq2', 'nq3', 'skip_equivalence_q', 'determine_num_pert_only', 'find_atpert', 'docc_thr', 'skip_type', 'equiv_type', 'perturb_only_atom', 'start_q', 'last_q', 'sum_pertq', 'compute_hp', 'conv_thr_chi', 'thresh_init', 'ethr_nscf', 'niter_max', 'alpha_mix(i)', 'nmix', 'num_neigh', 'lmin', 'rmax', 'dist_thr')

name_set = {'alpha_mix(i)', 'compute_hp', 'conv_thr_chi', 'determine_num_pert_only', 'dist_thr', 'docc_thr', 'equiv_type', 'ethr_nscf', 'find_atpert', 'last_q', 'lmin', 'max_seconds', 'niter_max', 'nmix', 'nq1', 'nq2', 'nq3', 'num_neigh', 'outdir', 'perturb_only_atom', 'prefix', 'rmax', 'skip_equivalence_q', 'skip_type', 'start_q', 'sum_pertq', 'thresh_init'}

class nexus.pwscf_postprocessors.HpInput(filepath=None, **vals)

Bases: NamelistInput

Attributes:

working_directory

Methods

copy()
enter(directory, *[, changedir, msg])	Have Nexus enter a directory and change its current working directory.
nxs_print(*texts[, n, progress])	Write text to standard output.
save([filepath])

class_init
clear
error
incorporate_system
is_valid
items
keys
leave
load
mem_usage
read
read_file_text
read_text
return_structure
return_system
update
values
warn
write
write_file_text
write_text

namelists = ('inputhp',)

namelist_classes = inputhp               type                

name_map = alpha_mix(i)          str                    compute_hp            str                    conv_thr_chi          str                    determine_num_pert_only  str                    dist_thr              str                    docc_thr              str                    equiv_type            str                    ethr_nscf             str                    find_atpert           str                    last_q                str                    lmin                  str                    max_seconds           str                    niter_max             str                    nmix                  str                    nq1                   str                    nq2                   str                    nq3                   str                    num_neigh             str                    outdir                str                    perturb_only_atom     str                    prefix                str                    rmax                  str                    skip_equivalence_q    str                    skip_type             str                    start_q               str                    sum_pertq             str                    thresh_init           str                 

namelist_set = {'inputhp'}

class nexus.pwscf_postprocessors.HpAnalyzer(arg0=None, outfile=None, *, analyze=False, warn=False, strict=False)

Bases: SimulationAnalyzer

Attributes:

working_directory

Methods

copy()
enter(directory, *[, changedir, msg])	Have Nexus enter a directory and change its current working directory.
nxs_print(*texts[, n, progress])	Write text to standard output.
save([filepath])

analyze
clear
close_hubbard_dat
error
items
keys
leave
load
mem_usage
open_hubbard_dat
read_hubbard_dat
update
values
warn

analyze()

open_hubbard_dat()

read_hubbard_dat()

close_hubbard_dat()

class nexus.pwscf_postprocessors.Hp(*, job: Job, identifier: str | None = None, path: PathLike = '', infile: PathLike | None = None, outfile: PathLike | None = None, errfile: PathLike | None = None, nexus_logfile: PathLike | None = None, imagefile: PathLike | None = None, input: SimulationInput | None = None, files: Collection[PathLike] | None = None, dependencies: tuple[Simulation, str] | list[tuple[Simulation, str]] | None = None, analysis_request: QmcpackAnalysisRequest | None = None, block: bool = False, block_subcascade: bool = False, app_name: str | PathLike | None = None, app_props: Collection[str] | None = None, system: PhysicalSystem | None = None, skip_submit: bool | None = None, force_write: bool = False, simlabel: str | None = None, fake_sim: bool | None = None, restartable: bool = False, force_restart: bool = False)

Bases: PostProcessSimulation

Attributes:

working_directory

Methods

acquire_dependents(sim)
copy()
eliminate()
enter(directory, *[, changedir, msg])	Have Nexus enter a directory and change its current working directory.
nxs_print(*texts[, n, progress])	Write text to standard output.
save([filepath])
separate_inputs(kwargs[, overlapping_kw, sim_kw])
traverse_full_cascade(operation, *args, **kwargs)

active
analyze
analyzer_type
app_command
attempt_files
block_dependents
check_dependencies
check_result
check_sim_status
check_status
check_subcascade
clear
clear_all_sims
code_name
completed
condense_name
copy_file
create_directories
depends
downstream_simids
errfile_text
error
execute
fake
fill_produces
fill_products
get_dependencies
get_output
get_output_files
get_result
has_generic_input
idstr
incorporate_result
init_job
init_job_extra
input_type
items
keys
leave
load
load_analyzer_image
load_image
mem_usage
outfile_text
post_analyze
post_init
post_submit
pre_check_status
pre_create_directories
pre_init
pre_send_files
pre_write_inputs
progress
propagate_identifier
ready
reconstruct_cascade
record_timestamp
reset_indicators
reset_wait_ids
save_analyzer_image
save_attempt
save_image
send_files
set_app_name
set_directories
show_input
submit
traverse_cascade
undo_depends
update
update_process_id
values
warn
write_dependents
write_inputs
write_prep

input_type

alias of HpInput

analyzer_type

alias of HpAnalyzer

generic_identifier = 'hp'

application = 'hp.x'

application_results = frozenset({'hubbard_parameters'})

check_result(result_name, sim)

get_result(result_name, sim)

nexus.pwscf_postprocessors.generate_hp_input(prefix='pwscf', outdir='pwscf_output', **vals)

nexus.pwscf_postprocessors.generate_hp(**kwargs)

nexus.pwscf_postprocessors.cls

alias of HpInput