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✨ PwOutput: Add parameters sub-mapping of run settings
Users inspecting a finished pw.x run often need to know *what the calculation actually ran with* — the cutoffs, k-point mesh, smearing, XC functional, spin/symmetry flags — without having to dig into the raw XML. Introduce a `_PwParametersMapping` exposed as `PwOutput.parameters`, collecting the settings the run used: `ecutwfc`/`ecutrho` (converted to eV), `fft_grid` and `smooth_fft_grid`, `xc_functional`, `monkhorst_pack_grid`/`_offset`, `smearing_type`, `degauss` (eV), `occupations`, `noncolin`, `lspinorb`, `noinv`, `no_t_rev`, and `assume_isolated`. The mapping deliberately mixes user inputs with values QE resolves at runtime (effective FFT grids, the functional inferred from pseudopotentials when `input_dft` is unset), since from the caller's perspective both describe parameters of the calculation.
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‎src/qe_tools/outputs/pw.py‎

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from qe_tools import CONSTANTS
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@output_mapping
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class _PwParametersMapping:
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"""Parameters the pw.x calculation ran with.
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Includes both user-supplied inputs (cutoffs, k-points, smearing, ...) and values
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resolved by QE at runtime (effective FFT grids, functional from pseudopotentials
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when `input_dft` is unset).
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"""
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ecutwfc: float = Spec(
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(
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"xml.input.basis.ecutwfc",
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lambda ecut: ecut * CONSTANTS.hartree_to_ev,
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)
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)
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"""Kinetic-energy cutoff for wavefunctions in eV."""
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ecutrho: float = Spec(
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(
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"xml.input.basis.ecutrho",
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lambda ecut: ecut * CONSTANTS.hartree_to_ev,
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)
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)
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"""Kinetic-energy cutoff for the charge density and potential in eV."""
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fft_grid: list = Spec(
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(
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"xml.output.basis_set.fft_grid",
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lambda grid: [grid["@nr1"], grid["@nr2"], grid["@nr3"]],
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)
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)
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"""Charge-density FFT grid dimensions `[nr1, nr2, nr3]` (used for the density and potentials)."""
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smooth_fft_grid: list = Spec(
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(
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"xml.output.basis_set.fft_smooth",
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lambda grid: [grid["@nr1"], grid["@nr2"], grid["@nr3"]],
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)
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)
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"""Smooth FFT grid dimensions `[nr1, nr2, nr3]` (used for wavefunctions)."""
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xc_functional: str = Spec("xml.output.dft.functional")
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"""Name of the exchange-correlation functional (e.g. `PBESOL`)."""
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monkhorst_pack_grid: list = Spec(
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(
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"xml.input.k_points_IBZ.monkhorst_pack",
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lambda mp: [mp["@nk1"], mp["@nk2"], mp["@nk3"]],
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)
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)
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"""Monkhorst-Pack k-point mesh `[nk1, nk2, nk3]`."""
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monkhorst_pack_offset: list = Spec(
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(
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"xml.input.k_points_IBZ.monkhorst_pack",
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lambda mp: [mp["@k1"], mp["@k2"], mp["@k3"]],
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)
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)
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"""Monkhorst-Pack k-point shift flags `[k1, k2, k3]` (each 0 or 1; `1` shifts by half a grid step along that axis)."""
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smearing_type: str = Spec("xml.input.bands.smearing.$")
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"""Smearing function (e.g. `mv`, `gaussian`, `fd`, `mp`)."""
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degauss: float = Spec(
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(
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"xml.input.bands.smearing.@degauss",
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lambda d: d * CONSTANTS.hartree_to_ev,
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)
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)
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"""Smearing width in eV."""
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occupations: str = Spec("xml.input.bands.occupations")
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"""Occupations scheme (e.g. `smearing`, `tetrahedra`, `fixed`)."""
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noncolin: bool = Spec("xml.input.spin.noncolin")
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"""Whether a non-collinear magnetic calculation was performed."""
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lspinorb: bool = Spec("xml.input.spin.spinorbit")
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"""Whether spin-orbit coupling was included."""
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noinv: bool = Spec("xml.input.symmetry_flags.noinv")
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"""Whether inversion symmetry was disabled (`noinv=.true.`)."""
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no_t_rev: bool = Spec("xml.input.symmetry_flags.no_t_rev")
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"""Whether time-reversal symmetry was disabled (`no_t_rev=.true.`)."""
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assume_isolated: str = Spec("xml.input.boundary_conditions.assume_isolated")
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"""Boundary-conditions / isolation scheme (e.g. `makov-payne`, `martyna-tuckerman`)."""
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@output_mapping
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class _PwMapping:
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"""Typed outputs of a pw.x calculation."""
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parameters: _PwParametersMapping
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"""Parameters the calculation ran with: cutoffs, grids, XC functional, k-points, spin/symmetry flags."""
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structure: dict = Spec(
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{
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"atomic_species": (

‎tests/outputs/test_pw_output/test_default_xml_211101_.yml‎

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- 1.0
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number_of_bands: 8
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number_of_k_points: 2
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parameters:
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degauss: 0.136056917253
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ecutrho: 3265.366014072
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ecutwfc: 408.170751759
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fft_grid:
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- 40
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- 40
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- 40
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lspinorb: false
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no_t_rev: false
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noinv: false
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noncolin: false
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occupations: smearing
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smearing_type: mv
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smooth_fft_grid:
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- 32
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- 32
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- 32
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xc_functional: PBE
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stress:
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- - 19.802407083925143
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- 3.18983295531761e-15

‎tests/outputs/test_pw_output/test_default_xml_220603_.yml‎

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- 0.75
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number_of_bands: 8
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number_of_k_points: 4
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parameters:
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degauss: 0.136056917253
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ecutrho: 3265.366014072
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ecutwfc: 408.170751759
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fft_grid:
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- 40
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- 40
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- 40
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lspinorb: false
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monkhorst_pack_grid:
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- 2
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- 2
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- 2
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monkhorst_pack_offset:
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- 0
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- 0
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- 0
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no_t_rev: false
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noinv: false
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noncolin: false
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occupations: smearing
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smearing_type: mv
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smooth_fft_grid:
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- 32
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- 32
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- 32
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xc_functional: PBE
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stress:
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- - 7.558511471674453
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- 2.3923747164882088e-15

‎tests/outputs/test_pw_output/test_default_xml_230310_.yml‎

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- 0.03125
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number_of_bands: 16
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number_of_k_points: 13
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parameters:
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ecutrho: 3265.366014072
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ecutwfc: 408.170751759
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fft_grid:
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- 48
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- 48
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- 48
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lspinorb: false
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monkhorst_pack_grid:
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- 4
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- 4
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- 4
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monkhorst_pack_offset:
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- 0
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- 0
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- 0
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no_t_rev: false
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noinv: false
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noncolin: false
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occupations: fixed
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smooth_fft_grid:
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- 36
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- 36
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- 36
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xc_functional: PBE
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stress:
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- - -62.88281405555692
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- -2.551866364254089e-14

‎tests/outputs/test_pw_output/test_default_xml_240411_.yml‎

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number_of_bands: 8
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number_of_k_points: 13
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parameters:
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degauss: 0.136056917253
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ecutrho: 3265.366014072
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ecutwfc: 408.170751759
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fft_grid:
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- 36
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- 36
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- 36
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lspinorb: false
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monkhorst_pack_grid:
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- 4
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- 4
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- 4
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monkhorst_pack_offset:
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- 0
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- 0
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- 0
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no_t_rev: false
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noinv: false
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noncolin: false
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occupations: smearing
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smearing_type: mv
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smooth_fft_grid:
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- 32
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- 32
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- 32
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xc_functional: PBESOL
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stress:
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- - 0.00831212176267791
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- 5.84098538270437e-18

‎tests/outputs/test_pw_output/test_default_xml_250521_.yml‎

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- 1.0
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number_of_bands: 24
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number_of_k_points: 2
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parameters:
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degauss: 0.37415652244575
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ecutrho: 4898.049021108
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ecutwfc: 612.2561276385
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fft_grid:
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- 45
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- 45
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- 45
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lspinorb: false
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monkhorst_pack_grid:
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- 2
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- 1
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- 1
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monkhorst_pack_offset:
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- 0
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- 0
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- 0
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no_t_rev: false
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noinv: false
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noncolin: false
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occupations: smearing
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smearing_type: mv
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smooth_fft_grid:
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- 36
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- 36
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- 36
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xc_functional: PBESOL
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stress:
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- - 3.345625870189871
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- 0.6180019560502391

‎tests/outputs/test_pw_output/test_failed_failed_no_xml_.yml‎

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base_outputs: {}
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base_outputs:
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parameters: {}
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raw_outputs:
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stdout:
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code_version: '7.5'

‎tests/outputs/test_pw_output/test_success_base_collinear_.yml‎

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- 0.5
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number_of_bands: 24
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number_of_k_points: 2
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parameters:
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ecutrho: 4898.049021108
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ecutwfc: 612.2561276385
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fft_grid:
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- 45
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- 45
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- 45
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lspinorb: false
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monkhorst_pack_grid:
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- 2
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- 1
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- 1
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monkhorst_pack_offset:
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- 0
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- 0
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- 0
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no_t_rev: false
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noinv: false
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noncolin: false
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occupations: tetrahedra_opt
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smooth_fft_grid:
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- 36
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- 36
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- 36
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xc_functional: PBESOL
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structure:
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atomic_species:
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- F

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