Functions — github.com/SZAILAB/MaterialDFT-Demo

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Functions2,216 in github.com/SZAILAB/MaterialDFT-Demo

⨍ Functions 2,216◇ Types & classes 211↳ Endpoints 18

↓ 1 callersMethod__init__

Plane-wave basis mode. Only one of ``dedecut`` and ``pulay_stress`` can be used. Parameters ========== ecut: float

docs/kb_sources/open_source_dft_docs/gpaw/pw.py:31

↓ 1 callersMethod__sub__

(self, other: float | Jet2)

scripts/verify_g013b_lda_derivatives.py:28

↓ 1 callersMethod__truediv__

(self, other: float | Jet2)

scripts/verify_g013b_lda_derivatives.py:48

↓ 1 callersFunction_al_fcc_primitive

()

tests/test_symmetry_step27.py:48

↓ 1 callersFunction_append_eigenvalues

(calc: ET.Element, output: dict[str, Any])

src/materialdft/backends/vasp_like_io.py:1414

↓ 1 callersFunction_append_incar_section

(lines: list[str], run_meta: dict[str, Any])

src/materialdft/backends/vasp_like_io.py:449

↓ 1 callersFunction_append_k_lattice_section

(lines: list[str], run_meta: dict[str, Any])

src/materialdft/backends/vasp_like_io.py:564

↓ 1 callersFunction_append_kpoints

(root: ET.Element, output: dict[str, Any])

src/materialdft/backends/vasp_like_io.py:1430

↓ 1 callersFunction_append_poscar_section

( lines: list[str], atoms: list[dict[str, Any]], run_meta: dict[str, Any], )

src/materialdft/backends/vasp_like_io.py:503

↓ 1 callersFunction_append_primitive_cell_section

( lines: list[str], run_meta: dict[str, Any], )

src/materialdft/backends/vasp_like_io.py:522

↓ 1 callersFunction_as_int

(value: Any)

src/materialdft/parsers/vasprun.py:182

↓ 1 callersFunction_as_list_of_dicts

(value: Any)

src/materialdft/api/app.py:73

↓ 1 callersFunction_atom_count_from_manifest

Extract atom count from input.structure.atoms.

scripts/evaluate_parity_gate_b.py:100

↓ 1 callersFunction_atomic_permutation_for_rotation

( rot: Mat3, elements: list[str], frac_positions: list[Vec3], tol_frac: float, )

src/materialdft/backends/symmetry.py:211

↓ 1 callersFunction_available_cpu_count

()

scripts/run_eval_bridge.py:64

↓ 1 callersFunction_better_ibz_representative

(candidate: Vec3, current: Vec3)

src/materialdft/backends/symmetry.py:49

↓ 1 callersFunction_binary_bulk_request

()

tests/test_multispecies_step12_13.py:113

↓ 1 callersFunction_build_atominfo

(root: ET.Element, atoms: list[dict[str, Any]])

src/materialdft/backends/vasp_like_io.py:1396

↓ 1 callersFunction_build_cpp_core_enabled

()

setup.py:59

↓ 1 callersFunction_build_equivalent_groups

(permutations: Iterable[list[int]], n_atoms: int)

src/materialdft/backends/symmetry.py:253

↓ 1 callersFunction_build_potcar

(spec: SimulationSpec, poscar_path: Path, potcar_root: Path, target_path: Path)

src/materialdft/execution/io.py:120

↓ 1 callersFunction_build_runtime_policy

( *, case_dir: Path, potcar_root: Path, radial_onsite: bool, apply_core_shift: bool, )

scripts/p2_round9_s01_diagnostic.py:85

↓ 1 callersFunction_build_runtime_policy

( *, case_dir: Path, potcar_root: Path, alpha_enabled: bool, eatom_enabled: bool, onsi

scripts/p2_round8_component_audit.py:111

↓ 1 callersMethod_build_selective_mask

(self, atoms_meta: list[dict[str, Any]], *, isif: int)

src/materialdft/backends/cpp_core.py:1064

↓ 1 callersFunction_candidate_integer_rotations

()

src/materialdft/backends/symmetry.py:177

↓ 1 callersFunction_canonical_lreal_value

(value: Any)

src/materialdft/parsers/vasprun.py:90

↓ 1 callersFunction_canonical_prec_value

(value: Any)

src/materialdft/parsers/vasprun.py:69

↓ 1 callersFunction_canonicalize_bz_component

(x: float)

src/materialdft/backends/symmetry.py:32

↓ 1 callersFunction_cart_from_frac

(frac: list[float], lattice: list[list[float]])

src/materialdft/backends/cpp_core.py:100

↓ 1 callersMethod_cell_metric_kbar

(self, stress_kbar: list[list[float]] | None, isif: int)

src/materialdft/backends/cpp_core.py:1267

↓ 1 callersMethod_cg_direction

( self, force_flat: list[float], prev_force_flat: list[float] | None, prev_dir

src/materialdft/backends/cpp_core.py:1194

↓ 1 callersFunction_compare_case

(case_id: str, oracle: dict[str, Any], replica: dict[str, Any])

scripts/evaluate_parity_gate_b.py:213

↓ 1 callersMethod_compute_stress_requested

(self, spec: SimulationSpec)

src/materialdft/backends/cpp_core.py:739

↓ 1 callersMethod_convert_stress_to_vasp_convention

(self, output: dict[str, Any])

src/materialdft/backends/cpp_core.py:717

↓ 1 callersFunction_default_omp_threads

()

scripts/run_eval_bridge.py:77

↓ 1 callersMethod_derive_run_status

(self, output: dict[str, Any])

src/materialdft/execution/service.py:66

↓ 1 callersFunction_det3

(m: list[list[float]])

src/materialdft/backends/cpp_core.py:74

↓ 1 callersFunction_det_int

(rot: tuple[int, ...])

src/materialdft/backends/symmetry.py:165

↓ 1 callersFunction_dftk_mp_kshift

(kgrid: tuple[int, int, int])

tests/test_stress_step18.py:51

↓ 1 callersFunction_dftk_si_ewald_ha

(julia_bin: str)

tests/test_ewald_step7_dftk.py:38

↓ 1 callersFunction_dict_has_str_key_case_insensitive

(mapping: dict[str, Any], key: str)

src/materialdft/api/app.py:83

↓ 1 callersFunction_discover_case_manifests

(cases_root: Path)

scripts/run_eval_bridge.py:313

↓ 1 callersMethod_dump_cpp_core_payload_enabled

(self, spec: SimulationSpec)

src/materialdft/backends/cpp_core.py:227

↓ 1 callersFunction_dump_json

(path: Path, obj: dict[str, Any])

scripts/run_eval_bridge.py:173

↓ 1 callersFunction_dump_json

(path: Path, payload: dict[str, Any])

scripts/diagnose_paw_energy_bookkeeping.py:21

↓ 1 callersFunction_effective_isym

(settings: dict[str, Any], run_meta: dict[str, Any])

src/materialdft/backends/vasp_like_io.py:121

↓ 1 callersFunction_element_has_potcar

( manifest: dict[str, Any], *, source_case_dir: Path, potcar_root: Path, potcar_set: str |

scripts/run_eval_bridge.py:409

↓ 1 callersFunction_element_has_upf

(manifest: dict[str, Any], *, source_case_dir: Path, upf_root: Path, element: str)

scripts/run_eval_bridge.py:359

↓ 1 callersMethod_ensure_module

(self)

src/materialdft/backends/cpp_core.py:204

↓ 1 callersFunction_execute_case

(case_dir: Path, potcar_root: Path)

scripts/p2_round11_s01_onsite_decomposition.py:90

↓ 1 callersFunction_execute_case

(case_dir: Path, potcar_root: Path)

scripts/p2_round13_rho_normalization_probe.py:68

↓ 1 callersFunction_execute_case

( *, case_dir: Path, potcar_root: Path, apply_nloc: bool, ref_scale: float, enable_eba

scripts/p2_round19_cycle12_ebar_spotcheck.py:110

↓ 1 callersFunction_execute_case

( *, case_dir: Path, potcar_root: Path, apply_nloc: bool, ref_scale: float, )

scripts/p2_round16_cycle9_formalism_reaudit.py:117

↓ 1 callersFunction_execute_case

(*, case_dir: Path, potcar_root: Path)

scripts/p2_round21_cycle14_dc_channel_reconcile.py:75

↓ 1 callersFunction_execute_case

(*, case_dir: Path, potcar_root: Path)

scripts/p2_round22_cycle15_optionA_authoritative_hxc.py:75

↓ 1 callersFunction_execute_case

( *, case_dir: Path, potcar_root: Path, radial_onsite: bool, apply_core_shift: bool, )

scripts/p2_round9_s01_diagnostic.py:112

↓ 1 callersFunction_execute_case

(case_dir: Path, potcar_root: Path)

scripts/p2_round13_s01_channel_audit.py:137

↓ 1 callersFunction_execute_case

( *, case_dir: Path, potcar_root: Path, apply_nloc: bool, local_subtract_z: bool, ref_

scripts/p2_round14_cycle7_nuclear_local_reconcile.py:79

↓ 1 callersFunction_execute_case

(case_dir: Path, potcar_root: Path)

scripts/p2_round12_s01_path_reconcile.py:82

↓ 1 callersFunction_execute_case

( *, case_dir: Path, potcar_root: Path, apply_nloc: bool, ref_scale: float, normalizat

scripts/p2_round17_cycle10_reference_norm_mode_sweep.py:119

↓ 1 callersFunction_execute_case

(*, case_dir: Path, potcar_root: Path)

scripts/p2_round20_cycle13_tewen_reconcile.py:103

↓ 1 callersFunction_execute_static_paw

( *, potcar_path: Path, atoms: list[dict[str, object]], return_density: bool = False, )

tests/test_paw_step31.py:127

↓ 1 callersFunction_extract_potcar_display_metadata

(block_lines: list[str])

src/materialdft/backends/vasp_like_io.py:335

↓ 1 callersFunction_extract_relax_rmsd_ang

RMSD between final structures (Angstrom), when both are available.

scripts/evaluate_parity_gate_b.py:190

↓ 1 callersFunction_extract_sq_terms

(out: dict[str, Any])

scripts/p2_round9_s01_diagnostic.py:138

↓ 1 callersMethod_extract_symmetry_context

(self, input_obj: dict[str, Any])

src/materialdft/backends/cpp_core.py:814

↓ 1 callersFunction_extract_tag_hint

(raw_tag: str)

scripts/run_eval_bridge.py:345

↓ 1 callersMethod_extract_termination_msg

(self, *, stderr_tail: str, stdout_tail: str)

src/materialdft/backends/vasp_wrapper.py:39

↓ 1 callersFunction_fe_dense_spin_request

()

tests/test_spin_step17.py:171

↓ 1 callersFunction_fe_reduced_spin_request

()

tests/test_spin_step17.py:129

↓ 1 callersFunction_fft_grid_from_density

( run_meta: dict[str, Any], rho_count: int, output: dict[str, Any] | None = None, )

src/materialdft/backends/vasp_like_io.py:215

↓ 1 callersFunction_file_ref

(path: Path, base_dir: Path)

src/materialdft/contracts/manifest.py:19

↓ 1 callersFunction_file_ref_path

(spec: SimulationSpec, source_case_dir: Path, name: str)

src/materialdft/execution/io.py:42

↓ 1 callersFunction_fill_missing_incar_scalar_settings

( settings: dict[str, Any], *, source_case_dir: Path, )

scripts/run_eval_bridge.py:298

↓ 1 callersFunction_find_int

(root: ET.Element, name: str)

src/materialdft/parsers/vasprun.py:41

↓ 1 callersFunction_find_isym_in_outcar

(path: Path)

scripts/run_eval_bridge.py:212

↓ 1 callersFunction_find_isym_in_vasprun

(path: Path)

scripts/run_eval_bridge.py:193

↓ 1 callersFunction_find_julia

()

tests/test_spin_step17.py:35

↓ 1 callersFunction_find_julia

()

tests/test_ewald_step7_dftk.py:31

↓ 1 callersFunction_find_julia

()

tests/test_smearing_step16.py:34

↓ 1 callersFunction_find_julia

()

tests/test_gga_step14_15.py:36

↓ 1 callersMethod_flatten_cart_positions

(self, lattice: list[list[float]], frac_positions: list[list[float]])

src/materialdft/backends/cpp_core.py:1091

↓ 1 callersFunction_format_chgcar_value

(value: float)

src/materialdft/backends/vasp_like_io.py:233

↓ 1 callersFunction_format_markdown_table

(rows: list[dict[str, Any]])

scripts/p2_round8_component_audit.py:206

↓ 1 callersFunction_frac_from_cart

(cart: list[float], lattice: list[list[float]])

src/materialdft/backends/vasp_like_io.py:61

↓ 1 callersMethod_gate_min_nelm

(self, spec: SimulationSpec)

src/materialdft/backends/cpp_core.py:233

↓ 1 callersMethod_get_wave_function_array

(self, u, n, realspace=True, periodic=False)

docs/kb_sources/open_source_dft_docs/gpaw/lcao_wavefunctions.py:416

↓ 1 callersMethod_get_wave_function_array

(self, u, n, realspace=True, periodic=False)

docs/kb_sources/open_source_dft_docs/gpaw/pw.py:464

↓ 1 callersFunction_h_potcar_path

()

tests/test_vext_potcar.py:23

↓ 1 callersFunction_h_retry_stress_request

()

tests/test_refactor_formula_parity.py:103

↓ 1 callersFunction_h_spin2_return_density_request

()

tests/test_refactor_formula_parity.py:67

↓ 1 callersFunction_has_nc_pp_for_all_species

(manifest: dict[str, Any], *, source_case_dir: Path, upf_root: Path)

scripts/run_eval_bridge.py:402

↓ 1 callersFunction_has_paw_for_all_species

( manifest: dict[str, Any], *, source_case_dir: Path, potcar_root: Path, potcar_set: str |

scripts/run_eval_bridge.py:472

↓ 1 callersFunction_ibz_sort_key

(k: Vec3)

src/materialdft/backends/symmetry.py:64

↓ 1 callersMethod_init

(self, functional_id: int)

scripts/verify_g013_pbe_formula.py:160

↓ 1 callersFunction_inverse3

(a: Mat3)

src/materialdft/backends/symmetry.py:106

↓ 1 callersFunction_inverse3

(m: list[list[float]])

src/materialdft/backends/cpp_core.py:48

↓ 1 callersFunction_inverse3

(m: list[list[float]])

src/materialdft/backends/vasp_like_io.py:35

↓ 1 callersMethod_invoke_cpp_with_symmetry

(self, module: Any, request: dict[str, Any])

src/materialdft/backends/cpp_core.py:1013

↓ 1 callersFunction_last_float

(text: str, pattern: str)

scripts/p2_round12_s01_path_reconcile.py:21

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