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🐛 PwOutput: fix StopIteration error when XML is missing
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‎src/qe_tools/outputs/pw.py‎

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@@ -83,7 +83,7 @@ def from_dir(cls, directory: str | Path):
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raise ValueError(f"Path `{directory}` is not a valid directory.")
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stdout_file = None
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xml_file = next(directory.rglob("data-file*.xml"))
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xml_file = next(directory.rglob("data-file*.xml"), None)
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for file in [path for path in directory.iterdir() if path.is_file()]:
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with file.open("r") as handle:

‎tests/outputs/fixtures/pw/failed_no_xml/pw.out‎

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Program PWSCF v.7.5 starts on 12Oct2025 at 6:10:24
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This program is part of the open-source Quantum ESPRESSO suite
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for quantum simulation of materials; please cite
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"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
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"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
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"P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
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URL http://www.quantum-espresso.org",
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in publications or presentations arising from this work. More details at
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http://www.quantum-espresso.org/quote
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Parallel version (MPI), running on 1 processors
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MPI processes distributed on 1 nodes
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0 MiB available memory on the printing compute node when the environment starts
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Reading input from aiida.in
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Current dimensions of program PWSCF are:
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Max number of different atomic species (ntypx) = 10
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Max number of k-points (npk) = 40000
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Max angular momentum in pseudopotentials (lmaxx) = 4
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Subspace diagonalization in iterative solution of the eigenvalue problem:
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a serial algorithm will be used
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G-vector sticks info
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--------------------
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sticks: dense smooth PW G-vecs: dense smooth PW
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Sum 1649 829 241 50733 17941 2721
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Using Slab Decomposition
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bravais-lattice index = 0
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lattice parameter (alat) = 7.6156 a.u.
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unit-cell volume = 441.6841 (a.u.)^3
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number of atoms/cell = 8
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number of atomic types = 2
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number of electrons = 40.00
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number of Kohn-Sham states= 24
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kinetic-energy cutoff = 45.0000 Ry
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charge density cutoff = 360.0000 Ry
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scf convergence threshold = 3.2E-09
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mixing beta = 0.4000
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number of iterations used = 8 plain mixing
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Exchange-correlation= SLA PW PSX PSC
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( 1 4 10 8 0 0 0)
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celldm(1)= 7.615596 celldm(2)= 0.000000 celldm(3)= 0.000000
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celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
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crystal axes: (cart. coord. in units of alat)
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a(1) = ( 1.000000 0.000000 0.000000 )
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a(2) = ( 0.000000 1.000000 0.000000 )
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a(3) = ( 0.000000 0.000000 1.000000 )
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reciprocal axes: (cart. coord. in units 2 pi/alat)
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b(1) = ( 1.000000 0.000000 0.000000 )
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b(2) = ( 0.000000 1.000000 0.000000 )
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b(3) = ( 0.000000 0.000000 1.000000 )
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PseudoPot. # 1 for F read from file:
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./pseudo/f_pbesol_v1.4.uspp.F.UPF
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MD5 check sum: d2815ecb49b17b99c5724ffd2f9bbd8d
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Pseudo is Ultrasoft, Zval = 7.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 799 points, 4 beta functions with:
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l(1) = 0
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l(2) = 0
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l(3) = 1
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l(4) = 1
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Q(r) pseudized with 8 coefficients, rinner = 0.950 0.950 0.950
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PseudoPot. # 2 for Li read from file:
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./pseudo/li_pbesol_v1.4.uspp.F.UPF
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MD5 check sum: aa28d9aeea6a965f2dc95ee9517b3536
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Pseudo is Ultrasoft, Zval = 3.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 751 points, 5 beta functions with:
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l(1) = 0
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l(2) = 0
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l(3) = 0
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l(4) = 1
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l(5) = 1
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Q(r) pseudized with 10 coefficients, rinner = 1.150 1.150 1.150
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atomic species valence mass pseudopotential
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F 7.00 18.99840 F ( 1.00)
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Li 3.00 6.94100 Li( 1.00)
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Dense grid: 50733 G-vectors FFT dimensions: ( 45, 45, 45)
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Smooth grid: 17941 G-vectors FFT dimensions: ( 36, 36, 36)
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Estimated static dynamical RAM per process > 22.38 MB
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Estimated max dynamical RAM per process > 83.15 MB
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Initial potential from superposition of free atoms
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starting charge 38.1968, renormalised to 40.0000
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Starting wfcs are 36 randomized atomic wfcs
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total cpu time spent up to now is 0.3 secs
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Self-consistent Calculation
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iteration # 1 ecut= 45.00 Ry beta= 0.40
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Davidson diagonalization with overlap
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---- Real-time Memory Report at c_bands before calling an iterative solver
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0 MiB given to the printing process from OS
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0 MiB allocation reported by mallinfo(arena+hblkhd)
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0 MiB available memory on the node where the printing process lives
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------------------
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ethr = 1.00E-02, avg # of iterations = 2.0
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Threshold (ethr) on eigenvalues was too large:
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Diagonalizing with lowered threshold
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Davidson diagonalization with overlap
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---- Real-time Memory Report at c_bands before calling an iterative solver
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0 MiB given to the printing process from OS
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0 MiB allocation reported by mallinfo(arena+hblkhd)
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0 MiB available memory on the node where the printing process lives
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------------------
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ethr = 3.58E-04, avg # of iterations = 4.5
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total cpu time spent up to now is 0.5 secs
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total energy = -252.68390504 Ry
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estimated scf accuracy < 0.14911372 Ry
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iteration # 2 ecut= 45.00 Ry beta= 0.40
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Davidson diagonalization with overlap
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---- Real-time Memory Report at c_bands before calling an iterative solver
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0 MiB given to the printing process from OS
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0 MiB allocation reported by mallinfo(arena+hblkhd)
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0 MiB available memory on the node where the printing process lives
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------------------
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ethr = 3.73E-04, avg # of iterations = 2.0
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total cpu time spent up to now is 0.7 secs
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total energy = -252.68775082 Ry
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estimated scf accuracy < 0.02466882 Ry

‎tests/outputs/test_pw_output.py‎

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@@ -32,6 +32,27 @@ def test_default_xml(data_regression, xml_format):
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)
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@pytest.mark.parametrize(
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"fixture_directory",
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[
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"failed_no_xml",
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],
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)
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def test_failed(data_regression, fixture_directory):
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"""Test failed calculations of pw.x."""
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pw_directory = Path(__file__).parent / "fixtures" / "pw" / fixture_directory
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pw_out = PwOutput.from_dir(pw_directory)
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data_regression.check(
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{
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"base_outputs": pw_out.get_output_dict(),
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"raw_outputs": pw_out.raw_outputs,
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}
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)
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def test_ase_outputs(robust_data_regression_check):
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pw_directory = Path(__file__).parent / "fixtures" / "pw" / "default_xml_240411"
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‎tests/outputs/test_pw_output/test_failed_failed_no_xml_.yml‎

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

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