dopingflow

• dopingflow package
  • Submodules
  • dopingflow.bandgap module
    • BandgapConfig
      • BandgapConfig.outdir
      • BandgapConfig.skip_if_done
      • BandgapConfig.cutoff
      • BandgapConfig.max_neighbors
      • BandgapConfig.n_workers
      • BandgapConfig.device
      • BandgapConfig.gpu_id
      • BandgapConfig.batch_size
    • run_bandgap()
    • run_bandgap_from_toml()
  • dopingflow.cli module
    • refs_build_cmd()
    • generate_cmd()
    • scan_cmd()
    • relax_cmd()
    • filter_cmd()
    • bandgap_cmd()
    • formation_cmd()
    • collect_cmd()
    • run_all_cmd()
    • surface_cmd()
  • dopingflow.collect module
    • DBConfig
      • DBConfig.outdir
      • DBConfig.skip_if_done
    • read_json()
    • safe_get()
    • read_selected_txt()
    • read_filtered_table()
    • read_scan_ranking()
    • read_bandgap_summary()
    • read_formation_csv()
    • read_formation_meta()
    • run_collect()
    • run_collect_from_toml()
  • dopingflow.filtering module
    • FilterConfig
      • FilterConfig.outdir
      • FilterConfig.mode
      • FilterConfig.window_meV
      • FilterConfig.max_candidates
      • FilterConfig.skip_if_done
    • run_filtering()
    • run_filtering_from_toml()
  • dopingflow.formation module
    • FormationConfig
      • FormationConfig.outdir
      • FormationConfig.host_species
      • FormationConfig.anion_species
      • FormationConfig.skip_if_done
      • FormationConfig.normalize
    • run_formation()
    • run_formation_from_toml()
  • dopingflow.generate module
    • GenerateConfig
      • GenerateConfig.outdir
      • GenerateConfig.poscar_order
      • GenerateConfig.seed_base
      • GenerateConfig.clean_outdir
      • GenerateConfig.mode
      • GenerateConfig.host_species
      • GenerateConfig.compositions
      • GenerateConfig.dopants
      • GenerateConfig.must_include
      • GenerateConfig.max_dopants_total
      • GenerateConfig.allowed_totals
      • GenerateConfig.levels
    • validate_composition_minimal()
    • normalize_to_counts_and_effective()
    • composition_tag()
    • stable_seed_from_tag()
    • build_structure_from_counts()
    • reorder_structure_by_species()
    • enumerate_compositions()
    • run_generate()
    • run_generate_from_toml()
  • dopingflow.hardware module
    • HardwareConfig
      • HardwareConfig.device
      • HardwareConfig.gpu_id
      • HardwareConfig.allow_gpu_batching
      • HardwareConfig.relax_batch_size
      • HardwareConfig.bandgap_batch_size
    • resolve_torch_device()
    • configure_tensorflow()
    • parse_hardware_config()
  • dopingflow.logging module
    • setup_logging()
  • dopingflow.ml_backends module
    • set_default_runtime_env()
    • normalize_backend_config()
    • check_backend_dependency()
    • prepare_backend_runtime()
    • build_ase_calculator()
  • dopingflow.ml_relaxation module
    • get_optimizer_class()
    • final_fmax()
    • structure_energy_with_calculator()
    • relax_structure_with_calculator()
  • dopingflow.refs module
    • RefConfig
      • RefConfig.reference_mode
      • RefConfig.skip_if_done
      • RefConfig.fmax
      • RefConfig.max_steps
      • RefConfig.tf_threads
      • RefConfig.omp_threads
      • RefConfig.device
      • RefConfig.gpu_id
      • RefConfig.backend
      • RefConfig.model
      • RefConfig.task
      • RefConfig.optimizer
      • RefConfig.host
      • RefConfig.host_dir
      • RefConfig.supercell
      • RefConfig.metal_ref
      • RefConfig.metals_dir
      • RefConfig.oxides_ref
      • RefConfig.oxides_dir
      • RefConfig.gas_ref
      • RefConfig.gas_dir
      • RefConfig.oxygen_mode
      • RefConfig.muO_shift_ev
    • run_refs_build()
    • run_refs_build_from_toml()
  • dopingflow.relax module
    • RelaxConfig
      • RelaxConfig.fmax
      • RelaxConfig.max_steps
      • RelaxConfig.n_workers
      • RelaxConfig.tf_threads
      • RelaxConfig.omp_threads
      • RelaxConfig.order
      • RelaxConfig.outdir
      • RelaxConfig.skip_if_done
      • RelaxConfig.skip_candidate_if_done
      • RelaxConfig.device
      • RelaxConfig.gpu_id
      • RelaxConfig.backend
      • RelaxConfig.model
      • RelaxConfig.task
      • RelaxConfig.optimizer
    • run_relax()
    • run_relax_from_toml()
  • dopingflow.scan module
    • ScanConfig
      • ScanConfig.poscar_in
      • ScanConfig.topk
      • ScanConfig.symprec
      • ScanConfig.max_enum
      • ScanConfig.n_workers
      • ScanConfig.chunksize
      • ScanConfig.order
      • ScanConfig.anion_species
      • ScanConfig.host_species
      • ScanConfig.max_unique
      • ScanConfig.skip_if_done
      • ScanConfig.device
      • ScanConfig.gpu_id
      • ScanConfig.backend
      • ScanConfig.model
      • ScanConfig.task
      • ScanConfig.mode
      • ScanConfig.sample_budget
      • ScanConfig.sample_batch_size
      • ScanConfig.sample_patience
      • ScanConfig.sample_seed
      • ScanConfig.sample_max_saved
    • run_scan()
    • run_scan_from_toml()
  • dopingflow.surface module
  • dopingflow.utils.io module
  • dopingflow.utils.parallel module
  • dopingflow.utils.pymatgen_helpers module
  • Module contents