SOF-7915: refactor espresso structure parser, support for non-zero ibrav

[pranabdas]

ASE parser is limited to ibrav==0, requires intermediate POSCAR generation.

[pranabdas]

pymatgen (at least v2025.10.7) does not handle ibrav != 0 either:

{
  context: { userId: 'RoinSzKaR2RR3srXJ' },
  useCase: 'MaterialsImportFromFile',
  runtime: 3857,
  params: {
    accountId: 'DrPRD4p6htEozr8ki',
    file: {
      content: '&CONTROL\n' +
        "    calculation = 'scf'\n" +
        "    title = ''\n" +
        "    verbosity = 'low'\n" +
        "    restart_mode = 'from_scratch'\n" +
        '    wf_collect = .true.\n' +
        '    tstress = .true.\n' +
        '    tprnfor = .true.\n' +
        "    outdir = './tmp/'\n" +
        "    wfcdir = './tmp/'\n" +
        "    prefix = 'si_u'\n" +
        "    pseudo_dir = './'\n" +
        '/\n' +
        '&SYSTEM\n' +
        '    ibrav = 2\n' +
        '    celldm(1) = 10.26\n' +
        '    nat = 2\n' +
        '    ntyp = 1\n' +
        '    ecutwfc = 40\n' +
        '    ecutrho = 200\n' +
        "    occupations = 'fixed'\n" +
        '    nbnd = 40\n' +
        '/\n' +
        '&ELECTRONS\n' +
        "    diagonalization = 'david'\n" +
        '    diago_david_ndim = 4\n' +
        '    diago_full_acc = .true.\n' +
        '    mixing_beta = 0.3\n' +
        "    startingwfc = 'atomic+random'\n" +
        '/\n' +
        '&IONS\n' +
        '/\n' +
        '&CELL\n' +
        '/\n' +
        'ATOMIC_SPECIES\n' +
        'Si 28.0855 si_pz_gbrv_1.0.upf\n' +
        '\n' +
        'ATOMIC_POSITIONS (alat)\n' +
        '  Si 0.0 0.0 0.0\n' +
        '  Si 0.25 0.25 0.25\n' +
        '\n' +
        'K_POINTS automatic\n' +
        '6 6 6 0 0 0\n' +
        '\n' +
        'HUBBARD (ortho-atomic)\n' +
        'U Si-3p 0.01\n' +
        '\n',
      format: 'espresso-in',
      config: [Object]
    }
  },
  result: '{"fields":{"message":"cannot reshape array of size 0 into shape (3,3)"},"code":"MATERIAL_IMPORT_ERROR","message":""}'
}

[pranabdas]

https://github.com/aiidateam/qe-tools

[timurbazhirov]

This might be in mat3ra-code or mat3ra-utils

[timurbazhirov]

The functions above can be in mat3ra-utils (strip comments might be there already) https://github.com/Exabyte-io/utils/blob/520308cb8a550634abb17501f9fa1aed5c3e9d02/src/py/mat3ra/utils/string.py#L62

[timurbazhirov]

I think we should consider the rounding precision for this. Such as RoundNumericValuesMixin in https://github.com/Exabyte-io/made/blob/bfa20b8e723baa55a3b1738e0c4dd100ebec8f50/src/py/mat3ra/made/lattice.py#L12

[timurbazhirov]

See if https://github.com/Exabyte-io/parsers/pull/1/changes is useful