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 callersFunction_last_pair

(text: str, pattern: str)

scripts/p2_round15_cycle8_reference_occupancy_audit.py:21

↓ 1 callersFunction_last_pair

(text: str, pattern: str)

scripts/p2_round11_s01_onsite_decomposition.py:28

↓ 1 callersFunction_last_pair

(text: str, pattern: str)

scripts/p2_round13_rho_normalization_probe.py:22

↓ 1 callersFunction_last_pair

(text: str, pattern: str, label: str)

scripts/p2_round19_cycle12_ebar_spotcheck.py:28

↓ 1 callersFunction_last_pair

(text: str, pattern: str, label: str)

scripts/p2_round16_cycle9_formalism_reaudit.py:28

↓ 1 callersFunction_last_pair

(text: str, pattern: str, label: str)

scripts/p2_round21_cycle14_dc_channel_reconcile.py:21

↓ 1 callersFunction_last_pair

(text: str, pattern: str, label: str)

scripts/p2_round22_cycle15_optionA_authoritative_hxc.py:21

↓ 1 callersFunction_last_pair

(text: str, pattern: str)

scripts/p2_round9_s01_diagnostic.py:28

↓ 1 callersFunction_last_pair

(text: str, pattern: str)

scripts/p2_round13_s01_channel_audit.py:36

↓ 1 callersFunction_last_pair

(text: str, pattern: str)

scripts/p2_round14_cycle7_nuclear_local_reconcile.py:21

↓ 1 callersFunction_last_pair

(text: str, pattern: str)

scripts/p2_round12_s01_path_reconcile.py:28

↓ 1 callersFunction_last_pair

(text: str, pattern: str, label: str)

scripts/p2_round17_cycle10_reference_norm_mode_sweep.py:28

↓ 1 callersFunction_last_pair

(text: str, pattern: str, label: str)

scripts/diagnose_paw_energy_bookkeeping.py:33

↓ 1 callersFunction_last_pair

(text: str, pattern: str, label: str)

scripts/p2_round20_cycle13_tewen_reconcile.py:28

↓ 1 callersFunction_lattice_volume_ang3

(lattice: list[list[float]])

src/materialdft/parsers/vasprun.py:170

↓ 1 callersFunction_lattice_volume_from_rows

(lattice: list[list[float]])

src/materialdft/backends/vasp_like_io.py:207

↓ 1 callersMethod_lbfgs_direction

( self, grad: list[float], history: list[tuple[list[float], list[float], float]],

src/materialdft/backends/cpp_core.py:1222

↓ 1 callersFunction_libxc_available

()

scripts/run_eval_bridge.py:685

↓ 1 callersFunction_load_cycle10_summary

(cycle10_csv: Path)

scripts/p2_round18_cycle11_formalism_content_audit.py:35

↓ 1 callersFunction_load_json

(path: Path)

scripts/p2_round9_s01_diagnostic.py:17

↓ 1 callersFunction_load_json

(path: Path)

scripts/diagnose_paw_energy_bookkeeping.py:17

↓ 1 callersFunction_load_manifest

(path: Path)

src/materialdft/api/app.py:27

↓ 1 callersFunction_load_native

()

src/materialdft_cpp_core/__init__.py:9

↓ 1 callersFunction_make_spec

( base_manifest: dict[str, Any], *, source_case_dir: Path, upf_root: Path, potential_mode:

scripts/run_eval_bridge.py:494

↓ 1 callersMethod_mark_missing_requested_stress_error

( self, output: dict[str, Any], diagnostics: dict[str, Any], run_meta: dict[st

src/materialdft/backends/cpp_core.py:748

↓ 1 callersFunction_max_abs_diff

(a: Mat3, b: Mat3)

src/materialdft/backends/symmetry.py:131

↓ 1 callersFunction_max_norm

(vectors: list[tuple[float, float, float]])

tests/test_paw_step33.py:103

↓ 1 callersFunction_mode_from_settings

(settings: dict[str, Any])

src/materialdft/contracts/vasp_input_manifest.py:259

↓ 1 callersFunction_mode_supports_sigma0_fallback

Sigma0->per-atom fallback is valid only for static/relax-like single-structure runs.

scripts/evaluate_parity_gate_b.py:114

↓ 1 callersFunction_na_smearing_request

(*, ismear: int, sigma_ev: float, ecut_ha: float = 10.0)

tests/test_smearing_step16.py:61

↓ 1 callersMethod_new_run_id

(self)

src/materialdft/core/store.py:38

↓ 1 callersMethod_normalize_backend_output

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

src/materialdft/execution/service.py:74

↓ 1 callersMethod_normalize_diagnostics

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

src/materialdft/backends/cpp_core.py:505

↓ 1 callersFunction_normalize_inputs_payload

(payload: dict[str, Any])

src/materialdft/api/app.py:159

↓ 1 callersMethod_normalize_runtime_policy_for_request

( self, spec: SimulationSpec, runtime_policy: dict[str, Any], )

src/materialdft/backends/cpp_core.py:310

↓ 1 callersFunction_output_files_refs

(paths: RunPaths)

src/materialdft/contracts/manifest.py:28

↓ 1 callersFunction_output_has_real_fields

(output: dict[str, Any])

scripts/run_eval_bridge.py:695

↓ 1 callersFunction_parse_atomic_occupancy_matrix

(potcar_path: Path, nproj: int)

scripts/p2_round15_cycle8_reference_occupancy_audit.py:104

↓ 1 callersFunction_parse_bool

(value: str)

src/materialdft/contracts/vasp_input_manifest.py:29

↓ 1 callersFunction_parse_chgcar_grid_and_values

(path: Path, n_atoms: int)

tests/test_io_step28.py:110

↓ 1 callersFunction_parse_contcar

(path: Path)

tests/test_io_step28.py:74

↓ 1 callersMethod_parse_density_guess

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

src/materialdft/backends/cpp_core.py:790

↓ 1 callersFunction_parse_eigenval_counts

(path: Path)

tests/test_io_step28.py:85

↓ 1 callersFunction_parse_elements

(root: ET.Element)

src/materialdft/parsers/vasprun.py:128

↓ 1 callersMethod_parse_forces

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

src/materialdft/backends/cpp_core.py:665

↓ 1 callersFunction_parse_incar_scalar_settings

(source_case_dir: Path)

scripts/run_eval_bridge.py:242

↓ 1 callersFunction_parse_materialdft_converged_electronic

(root: ET.Element)

src/materialdft/parsers/vasprun.py:258

↓ 1 callersFunction_parse_materialdft_electronic_stop_reason

(root: ET.Element)

src/materialdft/parsers/vasprun.py:270

↓ 1 callersFunction_parse_numbers

(text: str)

src/materialdft/parsers/vasprun.py:15

↓ 1 callersFunction_parse_oracle_outcar

(path: Path)

scripts/diagnose_paw_energy_bookkeeping.py:41

↓ 1 callersFunction_parse_oracle_paw_dc_sum_ev

(case_dir: Path)

scripts/p2_round15_cycle8_reference_occupancy_audit.py:29

↓ 1 callersFunction_parse_oracle_paw_dc_sum_ev

(case_dir: Path)

scripts/p2_round14_cycle7_nuclear_local_reconcile.py:29

↓ 1 callersFunction_parse_outcar_paw_dc_sum

(path: Path)

scripts/p2_round13_rho_normalization_probe.py:30

↓ 1 callersFunction_parse_outcar_paw_dc_sum_ev

(case_dir: Path)

scripts/p2_round21_cycle14_dc_channel_reconcile.py:29

↓ 1 callersFunction_parse_outcar_paw_dc_sum_ev

(case_dir: Path)

scripts/p2_round22_cycle15_optionA_authoritative_hxc.py:29

↓ 1 callersFunction_parse_outcar_positions

(path: Path, n_atoms: int)

tests/test_io_step28.py:91

↓ 1 callersFunction_parse_outcar_reference_terms

(case_dir: Path)

scripts/p2_round19_cycle12_ebar_spotcheck.py:36

↓ 1 callersFunction_parse_outcar_reference_terms

(case_dir: Path)

scripts/p2_round16_cycle9_formalism_reaudit.py:36

↓ 1 callersFunction_parse_outcar_reference_terms

(case_dir: Path)

scripts/p2_round17_cycle10_reference_norm_mode_sweep.py:36

↓ 1 callersFunction_parse_outcar_reference_terms

(case_dir: Path)

scripts/p2_round20_cycle13_tewen_reconcile.py:36

↓ 1 callersFunction_parse_outcar_terms

(path: Path)

scripts/p2_round11_s01_onsite_decomposition.py:36

↓ 1 callersFunction_parse_outcar_terms

(path: Path)

scripts/p2_round9_s01_diagnostic.py:36

↓ 1 callersFunction_parse_outcar_terms

(path: Path)

scripts/p2_round13_s01_channel_audit.py:44

↓ 1 callersFunction_parse_outcar_terms

(path: Path)

scripts/p2_round8_component_audit.py:21

↓ 1 callersFunction_parse_outcar_terms

(path: Path)

scripts/p2_round12_s01_path_reconcile.py:36

↓ 1 callersFunction_parse_relax_convergence

( calculations: list[ET.Element], forces: list[list[float]], energy_free: float | None, nsw: i

src/materialdft/parsers/vasprun.py:280

↓ 1 callersMethod_parse_stress

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

src/materialdft/backends/cpp_core.py:691

↓ 1 callersFunction_parse_value

(value: str)

src/materialdft/contracts/vasp_input_manifest.py:51

↓ 1 callersFunction_parse_vasprun_terms

(path: Path)

scripts/p2_round13_s01_channel_audit.py:81

↓ 1 callersFunction_poscar_species

(poscar_path: Path, spec: SimulationSpec)

src/materialdft/execution/io.py:85

↓ 1 callersFunction_potcar_nonlocal_entries

(block_lines: list[str])

src/materialdft/backends/vasp_like_io.py:363

↓ 1 callersFunction_potential_hint_map

(spec: SimulationSpec)

src/materialdft/execution/io.py:106

↓ 1 callersFunction_potentials_from_meta

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

src/materialdft/contracts/vasp_input_manifest.py:267

↓ 1 callersFunction_prepare_input

(manifest: dict[str, Any])

scripts/p2_round15_cycle8_reference_occupancy_audit.py:38

↓ 1 callersFunction_prepare_input

(manifest: dict[str, Any])

scripts/p2_round11_s01_onsite_decomposition.py:61

↓ 1 callersFunction_prepare_input

(manifest: dict[str, Any])

scripts/p2_round13_rho_normalization_probe.py:39

↓ 1 callersFunction_prepare_input

(manifest: dict[str, Any])

scripts/p2_round19_cycle12_ebar_spotcheck.py:66

↓ 1 callersFunction_prepare_input

(manifest: dict[str, Any])

scripts/p2_round16_cycle9_formalism_reaudit.py:76

↓ 1 callersFunction_prepare_input

(manifest: dict[str, Any])

scripts/p2_round21_cycle14_dc_channel_reconcile.py:39

↓ 1 callersFunction_prepare_input

(manifest: dict[str, Any])

scripts/p2_round22_cycle15_optionA_authoritative_hxc.py:39

↓ 1 callersFunction_prepare_input

(manifest: dict[str, Any])

scripts/p2_round9_s01_diagnostic.py:69

↓ 1 callersFunction_prepare_input

(manifest: dict[str, Any])

scripts/p2_round13_s01_channel_audit.py:108

↓ 1 callersFunction_prepare_input

(manifest: dict[str, Any], *, force_ispin1: bool)

scripts/p2_round8_component_audit.py:74

↓ 1 callersFunction_prepare_input

(manifest: dict[str, Any])

scripts/p2_round14_cycle7_nuclear_local_reconcile.py:38

↓ 1 callersFunction_prepare_input

(manifest: dict[str, Any])

scripts/p2_round12_s01_path_reconcile.py:53

↓ 1 callersFunction_prepare_input

(manifest: dict[str, Any])

scripts/p2_round17_cycle10_reference_norm_mode_sweep.py:76

↓ 1 callersFunction_prepare_input

(manifest_input: dict[str, Any], *, bounded_profile: bool)

scripts/diagnose_paw_energy_bookkeeping.py:170

↓ 1 callersFunction_prepare_input

(manifest: dict[str, Any])

scripts/p2_round20_cycle13_tewen_reconcile.py:66

↓ 1 callersFunction_prepare_runtime_policy

( *, case_dir: Path, potcar_root: Path, potcar_set: str | None, paw_runtime_experimental:

scripts/diagnose_paw_energy_bookkeeping.py:138

↓ 1 callersFunction_projector_l_sequence

(potcar_path: Path)

scripts/p2_round15_cycle8_reference_occupancy_audit.py:147

↓ 1 callersFunction_read_cycle12_baseline

(path: Path)

scripts/p2_round20_cycle13_tewen_reconcile.py:137

↓ 1 callersFunction_read_cycle13_missing

(path: Path)

scripts/p2_round21_cycle14_dc_channel_reconcile.py:116

↓ 1 callersFunction_read_cycle14_gap

(path: Path)

scripts/p2_round22_cycle15_optionA_authoritative_hxc.py:109

↓ 1 callersFunction_read_potcar_block

(path: Path, titel: str)

src/materialdft/backends/vasp_like_io.py:316

↓ 1 callersFunction_request

(second_atom_frac: list[float])

tests/test_force_step5c.py:22

↓ 1 callersFunction_reshape_square

(flat: list[float], n: int)

scripts/p2_round13_rho_normalization_probe.py:91

↓ 1 callersFunction_resolve_archive

(filename: str, env_var: str)

tests/test_paw_step33.py:19

↓ 1 callersFunction_resolve_archive

(filename: str, env_var: str)

tests/test_paw_step31.py:16

↓ 1 callersFunction_resolve_archive

(filename: str, env_var: str)

tests/test_paw_step32.py:16

↓ 1 callersMethod_resolve_existing_file_path

(self, raw_path: str, spec: SimulationSpec)

src/materialdft/backends/cpp_core.py:289

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