Index

A

allow_gpu_batching (dopingflow.hardware.HardwareConfig attribute) allowed_totals (dopingflow.generate.GenerateConfig attribute)

alloy_hull_cmd() (in module dopingflow.cli) anion_species (dopingflow.formation.FormationConfig attribute) (dopingflow.scan.ScanConfig attribute)

B

backend (dopingflow.refs.RefConfig attribute) (dopingflow.relax.RelaxConfig attribute) (dopingflow.scan.ScanConfig attribute) bandgap_batch_size (dopingflow.hardware.HardwareConfig attribute) bandgap_cmd() (in module dopingflow.cli) BandgapConfig (class in dopingflow.bandgap)

base_poscar (dopingflow.generate.GenerateConfig attribute) batch_size (dopingflow.bandgap.BandgapConfig attribute) build_ase_calculator() (in module dopingflow.ml_backends) build_incremental_structure_from_counts() (in module dopingflow.generate) build_relaxation_target() (in module dopingflow.ml_relaxation) build_structure_from_counts() (in module dopingflow.generate)

C

candidate (dopingflow.formation.CandidateRecord attribute) candidate_dir (dopingflow.formation.CandidateRecord attribute) CandidateRecord (class in dopingflow.formation) cell_filter (dopingflow.relax.RelaxConfig attribute) check_backend_dependency() (in module dopingflow.ml_backends) chunksize (dopingflow.scan.ScanConfig attribute)

clean_outdir (dopingflow.generate.GenerateConfig attribute) collect_cmd() (in module dopingflow.cli) composition_tag() (in module dopingflow.generate) compositions (dopingflow.generate.GenerateConfig attribute) configure_tensorflow() (in module dopingflow.hardware) counts (dopingflow.formation.CandidateRecord attribute) cutoff (dopingflow.bandgap.BandgapConfig attribute)

D

DBConfig (class in dopingflow.collect) device (dopingflow.bandgap.BandgapConfig attribute) (dopingflow.hardware.HardwareConfig attribute) (dopingflow.refs.RefConfig attribute) (dopingflow.relax.RelaxConfig attribute) (dopingflow.scan.ScanConfig attribute) dopant_counts (dopingflow.formation.CandidateRecord attribute) dopants (dopingflow.generate.GenerateConfig attribute) dopingflow module dopingflow.bandgap module dopingflow.cli module dopingflow.collect module dopingflow.filtering module dopingflow.formation module dopingflow.generate module

dopingflow.hardware module dopingflow.logging module dopingflow.ml_backends module dopingflow.ml_relaxation module dopingflow.refs module dopingflow.relax module dopingflow.scan module dopingflow.utils.io module dopingflow.utils.parallel module dopingflow.utils.pymatgen_helpers module

E

E_doped (dopingflow.formation.CandidateRecord attribute)

enumerate_compositions() (in module dopingflow.generate)

F

filter_cmd() (in module dopingflow.cli) FilterConfig (class in dopingflow.filtering) final_fmax() (in module dopingflow.ml_relaxation) fmax (dopingflow.refs.RefConfig attribute) (dopingflow.relax.RelaxConfig attribute)

folder (dopingflow.formation.CandidateRecord attribute) formation_cmd() (in module dopingflow.cli) FormationConfig (class in dopingflow.formation)

G

gas_dir (dopingflow.refs.RefConfig attribute) gas_ref (dopingflow.refs.RefConfig attribute) generate_cmd() (in module dopingflow.cli) GenerateConfig (class in dopingflow.generate) get_mace_model_choices() (in module dopingflow.ml_backends)

get_optimizer_class() (in module dopingflow.ml_relaxation) gpu_id (dopingflow.bandgap.BandgapConfig attribute) (dopingflow.hardware.HardwareConfig attribute) (dopingflow.refs.RefConfig attribute) (dopingflow.relax.RelaxConfig attribute) (dopingflow.scan.ScanConfig attribute)

H

HardwareConfig (class in dopingflow.hardware) host (dopingflow.refs.RefConfig attribute) host_dir (dopingflow.refs.RefConfig attribute)

host_species (dopingflow.formation.FormationConfig attribute) (dopingflow.generate.GenerateConfig attribute) (dopingflow.scan.ScanConfig attribute)

I

incremental (dopingflow.generate.GenerateConfig attribute)

L

levels (dopingflow.generate.GenerateConfig attribute)

M

max_candidates (dopingflow.filtering.FilterConfig attribute) max_dopants_total (dopingflow.generate.GenerateConfig attribute) max_enum (dopingflow.scan.ScanConfig attribute) max_neighbors (dopingflow.bandgap.BandgapConfig attribute) max_steps (dopingflow.refs.RefConfig attribute) (dopingflow.relax.RelaxConfig attribute) max_unique (dopingflow.scan.ScanConfig attribute) metal_ref (dopingflow.refs.RefConfig attribute) metals_dir (dopingflow.refs.RefConfig attribute) mode (dopingflow.filtering.FilterConfig attribute) (dopingflow.generate.GenerateConfig attribute) (dopingflow.scan.ScanConfig attribute) model (dopingflow.refs.RefConfig attribute) (dopingflow.relax.RelaxConfig attribute) (dopingflow.scan.ScanConfig attribute) module dopingflow dopingflow.bandgap dopingflow.cli dopingflow.collect dopingflow.filtering dopingflow.formation dopingflow.generate dopingflow.hardware dopingflow.logging dopingflow.ml_backends dopingflow.ml_relaxation dopingflow.refs dopingflow.relax dopingflow.scan dopingflow.utils.io dopingflow.utils.parallel dopingflow.utils.pymatgen_helpers

muO_shift_ev (dopingflow.refs.RefConfig attribute) must_include (dopingflow.generate.GenerateConfig attribute)

N

n_workers (dopingflow.bandgap.BandgapConfig attribute) (dopingflow.relax.RelaxConfig attribute) (dopingflow.scan.ScanConfig attribute)

normalize (dopingflow.formation.FormationConfig attribute) normalize_backend_config() (in module dopingflow.ml_backends) normalize_incremental_counts() (in module dopingflow.generate) normalize_to_counts_and_effective() (in module dopingflow.generate)

O

omp_threads (dopingflow.refs.RefConfig attribute) (dopingflow.relax.RelaxConfig attribute) optimizer (dopingflow.refs.RefConfig attribute) (dopingflow.relax.RelaxConfig attribute) order (dopingflow.relax.RelaxConfig attribute) (dopingflow.scan.ScanConfig attribute) outdir (dopingflow.bandgap.BandgapConfig attribute) (dopingflow.collect.DBConfig attribute) (dopingflow.filtering.FilterConfig attribute) (dopingflow.formation.FormationConfig attribute) (dopingflow.generate.GenerateConfig attribute) (dopingflow.relax.RelaxConfig attribute)

oxides_dir (dopingflow.refs.RefConfig attribute) oxides_ref (dopingflow.refs.RefConfig attribute) oxygen_mode (dopingflow.refs.RefConfig attribute)

P

parse_hardware_config() (in module dopingflow.hardware) phase_diagram_cmd() (in module dopingflow.cli)

poscar_in (dopingflow.scan.ScanConfig attribute) poscar_order (dopingflow.generate.GenerateConfig attribute) prepare_backend_runtime() (in module dopingflow.ml_backends)

R

read_bandgap_summary() (in module dopingflow.collect) read_filtered_table() (in module dopingflow.collect) read_formation_csv() (in module dopingflow.collect) read_formation_meta() (in module dopingflow.collect) read_json() (in module dopingflow.collect) read_scan_ranking() (in module dopingflow.collect) read_selected_txt() (in module dopingflow.collect) RefConfig (class in dopingflow.refs) reference_mode (dopingflow.refs.RefConfig attribute) reference_results (dopingflow.formation.CandidateRecord attribute) refs_build_cmd() (in module dopingflow.cli) relative_enabled (dopingflow.formation.FormationConfig attribute) relative_endpoint_x (dopingflow.formation.FormationConfig attribute) relax_batch_size (dopingflow.hardware.HardwareConfig attribute) relax_cmd() (in module dopingflow.cli) relax_mode (dopingflow.relax.RelaxConfig attribute) relax_structure_with_calculator() (in module dopingflow.ml_relaxation) RelaxConfig (class in dopingflow.relax)

reorder_structure_by_species() (in module dopingflow.generate) resolve_torch_device() (in module dopingflow.hardware) run_all_cmd() (in module dopingflow.cli) run_bandgap() (in module dopingflow.bandgap) run_bandgap_from_toml() (in module dopingflow.bandgap) run_collect() (in module dopingflow.collect) run_collect_from_toml() (in module dopingflow.collect) run_filtering() (in module dopingflow.filtering) run_filtering_from_toml() (in module dopingflow.filtering) run_formation() (in module dopingflow.formation) run_formation_from_toml() (in module dopingflow.formation) run_generate() (in module dopingflow.generate) run_generate_from_toml() (in module dopingflow.generate) run_refs_build() (in module dopingflow.refs) run_refs_build_from_toml() (in module dopingflow.refs) run_relax() (in module dopingflow.relax) run_relax_from_toml() (in module dopingflow.relax) run_scan() (in module dopingflow.scan) run_scan_from_toml() (in module dopingflow.scan)

S

safe_get() (in module dopingflow.collect) sample_batch_size (dopingflow.scan.ScanConfig attribute) sample_budget (dopingflow.scan.ScanConfig attribute) sample_max_saved (dopingflow.scan.ScanConfig attribute) sample_patience (dopingflow.scan.ScanConfig attribute) sample_seed (dopingflow.scan.ScanConfig attribute) scan_cmd() (in module dopingflow.cli) ScanConfig (class in dopingflow.scan) seed_base (dopingflow.generate.GenerateConfig attribute) sequential_run_cmd() (in module dopingflow.cli) set_default_runtime_env() (in module dopingflow.ml_backends) setup_logging() (in module dopingflow.logging)

skip_candidate_if_done (dopingflow.relax.RelaxConfig attribute) skip_if_done (dopingflow.bandgap.BandgapConfig attribute) (dopingflow.collect.DBConfig attribute) (dopingflow.filtering.FilterConfig attribute) (dopingflow.formation.FormationConfig attribute) (dopingflow.refs.RefConfig attribute) (dopingflow.relax.RelaxConfig attribute) (dopingflow.scan.ScanConfig attribute) stable_seed_from_tag() (in module dopingflow.generate) structure_energy_with_calculator() (in module dopingflow.ml_relaxation) supercell (dopingflow.refs.RefConfig attribute) symprec (dopingflow.scan.ScanConfig attribute)

T

task (dopingflow.refs.RefConfig attribute) (dopingflow.relax.RelaxConfig attribute) (dopingflow.scan.ScanConfig attribute)

tf_threads (dopingflow.refs.RefConfig attribute) (dopingflow.relax.RelaxConfig attribute) topk (dopingflow.scan.ScanConfig attribute)

V

validate_composition_minimal() (in module dopingflow.generate)

W

window_meV (dopingflow.filtering.FilterConfig attribute)

X

x_dopant (dopingflow.formation.CandidateRecord attribute)