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

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

↓ 1 callersFunction_resolve_missing_isym

(source_case_dir: Path)

scripts/run_eval_bridge.py:226

↓ 1 callersMethod_resolve_paw_root

(self, spec: SimulationSpec)

src/materialdft/backends/cpp_core.py:317

↓ 1 callersFunction_resolve_potcar_entry

(potcar_root: Path, element: str, potcar_set: str | None)

src/materialdft/contracts/vasp_input_manifest.py:223

↓ 1 callersFunction_resolve_potcar_root

(spec: SimulationSpec, default_root: Path | None, default_set: str | None)

src/materialdft/execution/io.py:61

↓ 1 callersFunction_resolve_potentials_payload

(payload: dict[str, Any])

src/materialdft/api/app.py:217

↓ 1 callersFunction_resolve_setting_float

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

src/materialdft/parsers/vasprun.py:216

↓ 1 callersFunction_resolve_setting_str

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

src/materialdft/parsers/vasprun.py:224

↓ 1 callersMethod_resolve_source_case_dir

(self, spec: SimulationSpec)

src/materialdft/backends/cpp_core.py:283

↓ 1 callersMethod_resolve_vasp_bin

src/materialdft/backends/vasp_wrapper.py:47

↓ 1 callersFunction_rho_matrix_from_flat

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

scripts/p2_round13_s01_channel_audit.py:160

↓ 1 callersFunction_run_cpp_component_stress_fd_kbar

( *, a_ang: float, strain_delta: float, xc: str, ecut_ha: float, kgrid: tuple[int, int

tests/test_stress_step18.py:157

↓ 1 callersFunction_run_cpp_h_total_energy

(ecut_ha: float, box_bohr: float)

tests/test_dftk_energy_step8_step10.py:84

↓ 1 callersFunction_run_cpp_si_total_energy

(ecut_ha: float)

tests/test_dftk_energy_step8_step10.py:45

↓ 1 callersFunction_run_dftk_binary_bulk_total_energy_ha

(julia_bin: str, dftk_project: Path)

tests/test_multispecies_step12_13.py:193

↓ 1 callersFunction_run_dftk_component_stress_fd_kbar

( *, julia_bin: str, dftk_project: Path, a_ang: float, strain_delta: float, ecut_ha: f

tests/test_stress_step18.py:190

↓ 1 callersFunction_run_dftk_h_total_and_entropy_ha

( julia_bin: str, dftk_project: Path, ecut_ha: float, box_bohr: float, )

tests/test_dftk_energy_step8_step10.py:154

↓ 1 callersFunction_run_dftk_na_fermi_ha

(*, julia_bin: str, dftk_project: Path, sigma_ev: float)

tests/test_smearing_step16.py:134

↓ 1 callersFunction_run_dftk_si_diamond_total_energy_ha

(*, julia_bin: str, dftk_project: Path, a_ang: float, xc: str)

tests/test_gga_step14_15.py:135

↓ 1 callersFunction_run_dftk_si_spin_total_energy_ha

(*, julia_bin: str, dftk_project: Path)

tests/test_spin_step17.py:213

↓ 1 callersFunction_run_dftk_si_total_energy

(julia_bin: str, dftk_project: Path, ecut_ha: float)

tests/test_dftk_energy_step8_step10.py:120

↓ 1 callersFunction_run_dftk_sigma_xx_kbar

(*, julia_bin: str, dftk_project: Path, a_ang: float, strain_delta: float)

tests/test_stress_step18.py:274

↓ 1 callersFunction_run_dftk_sih4_total_energy_ha

(julia_bin: str, dftk_project: Path, displacement_bohr: float = 0.0)

tests/test_multispecies_step12_13.py:149

↓ 1 callersFunction_runtime_policy

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

scripts/p2_round15_cycle8_reference_occupancy_audit.py:53

↓ 1 callersFunction_runtime_policy

(case_dir: Path, potcar_root: Path)

scripts/p2_round11_s01_onsite_decomposition.py:76

↓ 1 callersFunction_runtime_policy

(case_dir: Path, potcar_root: Path)

scripts/p2_round13_rho_normalization_probe.py:54

↓ 1 callersFunction_runtime_policy

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

scripts/p2_round19_cycle12_ebar_spotcheck.py:82

↓ 1 callersFunction_runtime_policy

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

scripts/p2_round16_cycle9_formalism_reaudit.py:92

↓ 1 callersFunction_runtime_policy

(*, case_dir: Path, potcar_root: Path)

scripts/p2_round21_cycle14_dc_channel_reconcile.py:55

↓ 1 callersFunction_runtime_policy

(*, case_dir: Path, potcar_root: Path)

scripts/p2_round22_cycle15_optionA_authoritative_hxc.py:54

↓ 1 callersFunction_runtime_policy

(case_dir: Path, potcar_root: Path)

scripts/p2_round13_s01_channel_audit.py:123

↓ 1 callersFunction_runtime_policy

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

scripts/p2_round14_cycle7_nuclear_local_reconcile.py:53

↓ 1 callersFunction_runtime_policy

(case_dir: Path, potcar_root: Path)

scripts/p2_round12_s01_path_reconcile.py:68

↓ 1 callersFunction_runtime_policy

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

scripts/p2_round17_cycle10_reference_norm_mode_sweep.py:92

↓ 1 callersFunction_runtime_policy

(*, case_dir: Path, potcar_root: Path)

scripts/p2_round20_cycle13_tewen_reconcile.py:82

↓ 1 callersFunction_sanitize_output_for_contract

(output: dict[str, Any])

src/materialdft/contracts/manifest.py:45

↓ 1 callersFunction_scale_matrix

(mat: list[list[float]], scale: float)

scripts/p2_round13_rho_normalization_probe.py:102

↓ 1 callersMethod_scf_diagnostics

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

src/materialdft/backends/vasp_wrapper.py:82

↓ 1 callersFunction_setting_value_case_insensitive

(settings: dict[str, Any], key: str, default: Any = None)

src/materialdft/backends/cpp_core.py:129

↓ 1 callersFunction_si_diamond_primitive

tests/test_symmetry_step27.py:24

↓ 1 callersFunction_si_gaussian_request

tests/test_smearing_step16.py:96

↓ 1 callersFunction_source_case_dir

(spec: SimulationSpec)

src/materialdft/execution/io.py:29

↓ 1 callersFunction_spec_from_manifest

(req: ManifestRunRequest)

src/materialdft/api/app.py:31

↓ 1 callersFunction_species_order

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

src/materialdft/contracts/vasp_input_manifest.py:214

↓ 1 callersMethod_species_order_from_structure

(self, spec: SimulationSpec)

src/materialdft/backends/cpp_core.py:265

↓ 1 callersFunction_split_potcar_blocks

src/materialdft/backends/vasp_like_io.py:303

↓ 1 callersFunction_sq_term_map

(energy_components_ha: dict[str, Any])

scripts/diagnose_paw_energy_bookkeeping.py:90

↓ 1 callersFunction_stepwise_spin2_request

tests/test_scf_stepwise_cycle.py:67

↓ 1 callersFunction_stepwise_unpolarized_request

tests/test_scf_stepwise_cycle.py:31

↓ 1 callersFunction_strip_comment

src/materialdft/contracts/vasp_input_manifest.py:22

↓ 1 callersFunction_summarize

Build aggregate parity summary.

scripts/evaluate_parity_gate_b.py:308

↓ 1 callersFunction_synthetic_potcar_text_with_local_rmax_header

tests/test_cpp_core.py:105

↓ 1 callersFunction_synthetic_two_channel_potcar_text

tests/test_paw_step31.py:57

↓ 1 callersFunction_temporary_env

(name: str, value: str)

src/materialdft/backends/cpp_core.py:36

↓ 1 callersFunction_to_col_matrix

(row_lattice: Mat3)

src/materialdft/backends/symmetry.py:127

↓ 1 callersMethod_update_lattice_from_stress

( self, lattice: list[list[float]], stress_kbar: list[list[float]] | None, isi

src/materialdft/backends/cpp_core.py:1289

↓ 1 callersFunction_validate_inputs_payload

(payload: dict[str, Any])

src/materialdft/api/app.py:121

↓ 1 callersFunction_validate_required_ok_fields

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

src/materialdft/parsers/vasprun.py:338

↓ 1 callersFunction_validate_schema

(manifest: dict[str, Any], validator: Draft202012Validator)

scripts/run_eval_bridge.py:714

↓ 1 callersFunction_vec_add

(a: Vec3, b: Vec3)

src/materialdft/backends/symmetry.py:249

↓ 1 callersFunction_vec_norm

(vec: list[float])

src/materialdft/backends/cpp_core.py:149

↓ 1 callersFunction_wrap_to_first_bz

tests/test_kpoints_step6.py:15

↓ 1 callersFunction_write_celtot_iter

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

src/materialdft/backends/vasp_like_io.py:279

↓ 1 callersFunction_write_chgcar

( path: Path, structure: dict[str, Any], output: dict[str, Any], run_meta: dict[str, Any], )

src/materialdft/backends/vasp_like_io.py:243

↓ 1 callersFunction_write_contcar

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

src/materialdft/backends/vasp_like_io.py:190

↓ 1 callersFunction_write_csv

(path: Path, rows: list[dict[str, Any]], fieldnames: list[str])

scripts/p2_round11_s01_onsite_decomposition.py:105

↓ 1 callersFunction_write_csv

(path: Path, rows: list[dict[str, Any]], fieldnames: list[str])

scripts/p2_round19_cycle12_ebar_spotcheck.py:149

↓ 1 callersFunction_write_csv

(path: Path, rows: list[dict[str, Any]], fieldnames: list[str])

scripts/p2_round21_cycle14_dc_channel_reconcile.py:108

↓ 1 callersFunction_write_csv

(path: Path, rows: list[dict[str, Any]], fieldnames: list[str])

scripts/p2_round22_cycle15_optionA_authoritative_hxc.py:101

↓ 1 callersFunction_write_csv

(path: Path, rows: list[dict[str, Any]], fieldnames: list[str])

scripts/p2_round17_cycle10_reference_norm_mode_sweep.py:162

↓ 1 callersFunction_write_csv

(path: Path, rows: list[dict[str, Any]], fieldnames: list[str])

scripts/p2_round20_cycle13_tewen_reconcile.py:129

↓ 1 callersFunction_write_debug_payload

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

src/materialdft/backends/cpp_core.py:31

↓ 1 callersFunction_write_doscar

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

src/materialdft/backends/vasp_like_io.py:1336

↓ 1 callersFunction_write_eigenval

(path: Path, output: dict[str, Any], run_meta: dict[str, Any])

src/materialdft/backends/vasp_like_io.py:1293

↓ 1 callersFunction_write_input_incar

(case_dir: Path, text: str)

tests/test_gate_step29.py:145

↓ 1 callersFunction_write_oracle_outcar

(case_dir: Path, *, isym: int)

tests/test_gate_step29.py:136

↓ 1 callersFunction_write_oracle_vasprun

(case_dir: Path, *, isym: int)

tests/test_gate_step29.py:119

↓ 1 callersFunction_write_oszicar_if_missing

(path: Path, output: dict[str, Any], diagnostics: dict[str, Any])

src/materialdft/backends/vasp_like_io.py:1262

↓ 1 callersFunction_write_potcar_meta

(case_dir: Path, species: list[str], potcar_root: Path, potcar_set: str | None)

src/materialdft/contracts/vasp_input_manifest.py:249

↓ 1 callersFunction_write_potcar_section

Append POTCAR metadata section to OUTCAR lines, matching VASP format.

src/materialdft/backends/vasp_like_io.py:383

↓ 1 callersFunction_write_vasprun_xml

( path: Path, spec_input: dict[str, Any], output: dict[str, Any], diagnostics: dict[str, Any],

src/materialdft/backends/vasp_like_io.py:1448

↓ 1 callersFunctionabs_weighted_eigenvalue_change

cpp_core/src/scf.cpp:861

↓ 1 callersMethodadd_to_density_from_k_point_with_occupation_nc

(self, nt_xR, kpt, f_n)

docs/kb_sources/open_source_dft_docs/gpaw/pw.py:336

↓ 1 callersMethodadd_to_ke_crossterms_kpt

(self, kpt, psit_xG, taut_xR)

docs/kb_sources/open_source_dft_docs/gpaw/pw.py:371

↓ 1 callersMethodadd_to_kinetic_energy_density_kpt

(self, kpt, psit_xG, taut_xR)

docs/kb_sources/open_source_dft_docs/gpaw/pw.py:348

↓ 1 callersFunctionadjust_nbands_for_parallelism

cpp_core/src/scf.cpp:3391

↓ 1 callersFunctionall_finite_forces

cpp_core/src/paw_forces_stress.cpp:328

↓ 1 callersFunctionanalyze_full_grid_hermitian_symmetry

cpp_core/src/module_pseudopotential_tests.cpp:196

↓ 1 callersFunctionangular_l_l_plus_1

Formula: l_term = l * (l + 1) Example input: l=2 Example output: l_term=6

cpp_core/src/paw_one_center.cpp:272

↓ 1 callersFunctionappend_module_energy_run_meta

cpp_core/src/module_energy_output.cpp:544

↓ 1 callersFunctionappend_oszicar_summary

cpp_core/src/oszicar_io.cpp:155

↓ 1 callersFunctionappend_raw_spectrum_surface_output

cpp_core/src/module_py_utils.cpp:183

↓ 1 callersFunctionapply_fft_grid_overrides_from_settings

cpp_core/src/module_impl.cpp:290

↓ 1 callersFunctionapply_lmaxmix_lm_tail

cpp_core/src/module_impl.cpp:153

↓ 1 callersFunctionapply_paw_dense_reference

cpp_core/src/paw_hamiltonian.cpp:760

↓ 1 callersFunctionapply_paw_operator_model

cpp_core/src/paw_hamiltonian.cpp:701

↓ 1 callersMethodapply_pseudo_hamiltonian_nc

(self, kpt, ham, psit_xG, Htpsit_xG)

docs/kb_sources/open_source_dft_docs/gpaw/pw.py:300

↓ 1 callersFunctionassert_case

(name: str, q_grid: list[float], expected_accept: bool)

scripts/verify_g003a_uniform_q_step.py:50

↓ 1 callersFunctionassert_case

( name: str, n_projectors: int, multipole_lmax: int, term_rows: list[list[list[int]]], exp

scripts/verify_g015a_lm_occupancy_size.py:29

↓ 1 callersFunctionassociated_legendre_polynomial

cpp_core/src/nonlocal.cpp:247

↓ 1 callersFunctionassociated_legendre_polynomial_runtime

cpp_core/src/paw_runtime.cpp:68

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