Index

A

allowed_totals (dopingflow.generate.GenerateConfig attribute)

anion_species (dopingflow.formation.FormationConfig attribute) (dopingflow.scan.ScanConfig attribute)

B

bandgap_cmd() (in module dopingflow.cli) BandgapConfig (class in dopingflow.bandgap)

batch_size (dopingflow.bandgap.BandgapConfig attribute) build_structure_from_counts() (in module dopingflow.generate)

C

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) cutoff (dopingflow.bandgap.BandgapConfig attribute)

D

DBConfig (class in dopingflow.collect) device (dopingflow.bandgap.BandgapConfig attribute) (dopingflow.relax.RelaxConfig attribute) (dopingflow.scan.ScanConfig 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.logging module dopingflow.refs module dopingflow.relax module dopingflow.scan module

E

enumerate_compositions() (in module dopingflow.generate)

F

filter_cmd() (in module dopingflow.cli) FilterConfig (class in dopingflow.filtering) fmax (dopingflow.refs.RefConfig attribute) (dopingflow.relax.RelaxConfig 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) gpu_id (dopingflow.bandgap.BandgapConfig attribute) (dopingflow.relax.RelaxConfig attribute) (dopingflow.scan.ScanConfig attribute)

H

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)

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_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) module dopingflow dopingflow.bandgap dopingflow.cli dopingflow.collect dopingflow.filtering dopingflow.formation dopingflow.generate dopingflow.logging dopingflow.refs dopingflow.relax dopingflow.scan

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_to_counts_and_effective() (in module dopingflow.generate)

O

omp_threads (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

poscar_in (dopingflow.scan.ScanConfig attribute)

poscar_order (dopingflow.generate.GenerateConfig attribute)

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) refs_build_cmd() (in module dopingflow.cli) relax_cmd() (in module dopingflow.cli) RelaxConfig (class in dopingflow.relax) reorder_structure_by_species() (in module dopingflow.generate) 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) 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) supercell (dopingflow.refs.RefConfig attribute) symprec (dopingflow.scan.ScanConfig attribute)

T

tf_threads (dopingflow.relax.RelaxConfig attribute)

topk (dopingflow.scan.ScanConfig attribute)

V

validate_composition_minimal() (in module dopingflow.generate)

W

window_meV (dopingflow.filtering.FilterConfig attribute)