Index

_

__str__() (calypso.formula.Formula method)

A

a (calypso.data.math_refer_of_group.CrystalFamilyEnum attribute) (calypso.data.math_refer_of_group.LatticeSystemEnum attribute) A (calypso.data.math_refer_of_group.Prim2UnitFactor attribute) add_parser() (in module calypso.plugins.cli_cleancache) (in module calypso.plugins.cli_cleanjobs) (in module calypso.plugins.cli_compressjobs) (in module calypso.plugins.cli_convert) (in module calypso.plugins.cli_findkpath) (in module calypso.plugins.cli_plot_band_dos) (in module calypso.plugins.cli_supercell) (in module calypso.plugins.cli_wyckcomb) (in module calypso.plugins.cond_cdvae_deploy_v1.cli) (in module calypso.plugins.landscape_spn_deploy_v1.cli) (in module calypso.plugins.landscape_spn_deploy_v1.cli_tools) (in module calypso.plugins.legacy_calypso.cli) (in module calypso.plugins.legacy_calypso.cli_cak)

ADSORPTION (calypso.config.config.IType attribute) AdsorptionStyle (class in calypso.config.config) ALPHABET (calypso.formula.FormulaFmt attribute) analize_advanced() (in module calypso.plugins.landscape_spn_deploy_v1.cal_spg) angle() (in module calypso.plugins.landscape_spn_deploy_v1.GHiSD) anonymous_formula (calypso.formula.Formula property) aP (calypso.data.math_refer_of_group.BraviasLattice attribute) as_dict() (calypso.data.math_refer_of_group.CrystallographicPointGroupSymbolEnum method) as_numbers() (calypso.symbols.Symbols method) as_strings() (calypso.symbols.Symbols method) associated_legendre_polynomials() (in module calypso.plugins.cond_cdvae_deploy_v1.pl_modules.gemnet.layers.basis_utils) ATLAS (calypso.config.config.ICode attribute)

B

BCM (calypso.config.config.ISim attribute) bessel_basis() (in module calypso.plugins.cond_cdvae_deploy_v1.pl_modules.gemnet.layers.basis_utils) block (calypso.data.atomic.Element property) (calypso.data.Element property)

BravaisLattice (class in calypso.data.math_refer_of_group) BraviasLattice (class in calypso.data.math_refer_of_group)

C

c (calypso.data.math_refer_of_group.CrystalFamilyEnum attribute) (calypso.data.math_refer_of_group.LatticeSystemEnum attribute) C (calypso.data.math_refer_of_group.Prim2UnitFactor attribute) C1 (calypso.data.math_refer_of_group.CrystallographicPointGroupSymbolEnum attribute) C2 (calypso.data.math_refer_of_group.CrystallographicPointGroupSymbolEnum attribute) C2h (calypso.data.math_refer_of_group.CrystallographicPointGroupSymbolEnum attribute) C2v (calypso.data.math_refer_of_group.CrystallographicPointGroupSymbolEnum attribute) C3 (calypso.data.math_refer_of_group.CrystallographicPointGroupSymbolEnum attribute) C3h (calypso.data.math_refer_of_group.CrystallographicPointGroupSymbolEnum attribute) C3i (calypso.data.math_refer_of_group.CrystallographicPointGroupSymbolEnum attribute) C3v (calypso.data.math_refer_of_group.CrystallographicPointGroupSymbolEnum attribute) C4 (calypso.data.math_refer_of_group.CrystallographicPointGroupSymbolEnum attribute) C4h (calypso.data.math_refer_of_group.CrystallographicPointGroupSymbolEnum attribute) C4v (calypso.data.math_refer_of_group.CrystallographicPointGroupSymbolEnum attribute) C6 (calypso.data.math_refer_of_group.CrystallographicPointGroupSymbolEnum attribute) C6h (calypso.data.math_refer_of_group.CrystallographicPointGroupSymbolEnum attribute) C6v (calypso.data.math_refer_of_group.CrystallographicPointGroupSymbolEnum attribute) cal_ccf_d() (in module calypso.plugins.landscape_spn_deploy_v1.cal_ccf) (in module calypso.plugins.landscape_spn_deploy_v1.h2l) cal_eps() (in module calypso.plugins.landscape_spn_deploy_v1.GHiSD) cal_inter_atomic_d() (in module calypso.plugins.landscape_spn_deploy_v1.cal_ccf) (in module calypso.plugins.landscape_spn_deploy_v1.h2l) caly_velo (calypso.site.Site property) calypso module, [1] calypso.cli module calypso.config module calypso.config.config module calypso.config.read_dat module calypso.constants module calypso.data module calypso.data.atomic module calypso.data.math_refer_of_group module calypso.descriptors.nan module calypso.dispatchers module calypso.dispatchers.dispatcher module calypso.fitnesses.enthalpy module calypso.fitnesses.nan module calypso.formula module calypso.local_env module calypso.logo module calypso.plugins module calypso.plugins.cli_cleancache module calypso.plugins.cli_cleanjobs module calypso.plugins.cli_compressjobs module calypso.plugins.cli_convert module calypso.plugins.cli_findkpath module calypso.plugins.cli_plot_band_dos module calypso.plugins.cli_supercell module calypso.plugins.cli_wyckcomb module calypso.plugins.cond_cdvae_deploy_v1 module calypso.plugins.cond_cdvae_deploy_v1.cli module calypso.plugins.cond_cdvae_deploy_v1.common module calypso.plugins.cond_cdvae_deploy_v1.pl_modules module calypso.plugins.cond_cdvae_deploy_v1.pl_modules.embeddings module calypso.plugins.cond_cdvae_deploy_v1.pl_modules.embeddings.atomic_radii module calypso.plugins.cond_cdvae_deploy_v1.pl_modules.embeddings.continuous_embeddings module calypso.plugins.cond_cdvae_deploy_v1.pl_modules.embeddings.khot_embeddings module calypso.plugins.cond_cdvae_deploy_v1.pl_modules.gemnet module calypso.plugins.cond_cdvae_deploy_v1.pl_modules.gemnet.layers module calypso.plugins.cond_cdvae_deploy_v1.pl_modules.gemnet.layers.basis_utils module calypso.plugins.landscape_spn_deploy_v1 module calypso.plugins.landscape_spn_deploy_v1.cal_ccf module calypso.plugins.landscape_spn_deploy_v1.cal_spg module calypso.plugins.landscape_spn_deploy_v1.cli module calypso.plugins.landscape_spn_deploy_v1.cli_tools module calypso.plugins.landscape_spn_deploy_v1.GHiSD module calypso.plugins.landscape_spn_deploy_v1.h2l module

calypso.plugins.landscape_spn_deploy_v1.pre_get_data module calypso.plugins.landscape_spn_deploy_v1.pre_spg module calypso.plugins.landscape_spn_deploy_v1.spn_start2end module calypso.plugins.landscape_spn_deploy_v1.spn_start_ana module calypso.plugins.legacy_calypso module calypso.plugins.legacy_calypso.cli module calypso.plugins.legacy_calypso.cli_cak module calypso.plugins.run_mlp module calypso.plugins.synth_deploy_v1 module calypso.site module calypso.symbols module calypso.tools module calypso.utils module calypso.utils.detect_seperator module calypso.utils.factory module calypso.utils.hash module calypso.utils.lazyloader module calypso.utils.level_json module calypso.utils.log module calypso.utils.proxy_attrs module calypso.utils.registry module calypso.utils.rotate_dir module calypso.utils.seed module calypso.utils.singleton module calypso.utils.str_parser module calypso.utils.to_toml module CalypsoFiles (class in calypso.constants) cartpos (calypso.site.Site property) CCF (calypso.config.config.ISim attribute) cell_range() (in module calypso.plugins.landscape_spn_deploy_v1.cal_ccf) (in module calypso.plugins.landscape_spn_deploy_v1.h2l) cell_to_cellpar() (in module calypso.plugins.landscape_spn_deploy_v1.GHiSD) cellpar_to_cell() (in module calypso.plugins.landscape_spn_deploy_v1.GHiSD) cF (calypso.data.math_refer_of_group.BraviasLattice attribute) check_dtype() (calypso.site.Site method) check_V() (in module calypso.plugins.landscape_spn_deploy_v1.GHiSD) cI (calypso.data.math_refer_of_group.BraviasLattice attribute) Ci (calypso.data.math_refer_of_group.CrystallographicPointGroupSymbolEnum attribute) clean_handlers() (in module calypso.utils.log) cleancache() (in module calypso.plugins.cli_cleancache) cli_func() (in module calypso.plugins.cli_cleanjobs) (in module calypso.plugins.cli_compressjobs) (in module calypso.plugins.cli_convert) (in module calypso.plugins.cli_findkpath) (in module calypso.plugins.cli_plot_band_dos) (in module calypso.plugins.cli_supercell) (in module calypso.plugins.cli_wyckcomb) (in module calypso.plugins.cond_cdvae_deploy_v1.cli) (in module calypso.plugins.landscape_spn_deploy_v1.cli) (in module calypso.plugins.legacy_calypso.cli) (in module calypso.plugins.legacy_calypso.cli_cak) cli_getdata() (in module calypso.plugins.landscape_spn_deploy_v1.cli_tools) cli_main() (in module calypso.cli) cli_prespg() (in module calypso.plugins.landscape_spn_deploy_v1.cli_tools) cli_spnmep() (in module calypso.plugins.landscape_spn_deploy_v1.cli_tools) cli_strccf() (in module calypso.plugins.landscape_spn_deploy_v1.cli_tools) cli_strspg() (in module calypso.plugins.landscape_spn_deploy_v1.cli_tools) CLUSTER (calypso.config.config.IType attribute) Config (class in calypso.config) (class in calypso.config.config) convert() (in module calypso.config.config) copy() (calypso.site.Site method) copy_files() (in module calypso.plugins.landscape_spn_deploy_v1.pre_spg) count (calypso.formula.Formula property) count() (calypso.formula.Formula method) count_atoms_dict() (in module calypso.plugins.landscape_spn_deploy_v1.cal_ccf) (in module calypso.plugins.landscape_spn_deploy_v1.h2l) covalent_radius (calypso.data.atomic.DummyElement property) (calypso.data.atomic.Element property) (calypso.data.Element property) covalent_volume (calypso.data.atomic.DummyElement property) (calypso.data.atomic.Element property) (calypso.data.Element property) cP (calypso.data.math_refer_of_group.BraviasLattice attribute) create() (calypso.constants.CalypsoFiles method) cry_sub_group (calypso.data.math_refer_of_group.pointgroup_subgroup_mapping property) CRYSTAL (calypso.config.config.IType attribute) CrystalFamily (class in calypso.data.math_refer_of_group) CrystalFamilyEnum (class in calypso.data.math_refer_of_group) CrystallographicPointGroupSymbolEnum (class in calypso.data.math_refer_of_group) CrystalSystem (class in calypso.data.math_refer_of_group) CrystalSystemEnum (class in calypso.data.math_refer_of_group) Cs (calypso.data.math_refer_of_group.CrystallographicPointGroupSymbolEnum attribute) cubic (calypso.data.math_refer_of_group.CrystalSystemEnum attribute)

D

D2 (calypso.data.math_refer_of_group.CrystallographicPointGroupSymbolEnum attribute) d2ccf() (in module calypso.plugins.landscape_spn_deploy_v1.cal_ccf) (in module calypso.plugins.landscape_spn_deploy_v1.h2l) D2d (calypso.data.math_refer_of_group.CrystallographicPointGroupSymbolEnum attribute) D2h (calypso.data.math_refer_of_group.CrystallographicPointGroupSymbolEnum attribute) D3 (calypso.data.math_refer_of_group.CrystallographicPointGroupSymbolEnum attribute) D3d (calypso.data.math_refer_of_group.CrystallographicPointGroupSymbolEnum attribute) D3h (calypso.data.math_refer_of_group.CrystallographicPointGroupSymbolEnum attribute) D4 (calypso.data.math_refer_of_group.CrystallographicPointGroupSymbolEnum attribute) D4h (calypso.data.math_refer_of_group.CrystallographicPointGroupSymbolEnum attribute) D6 (calypso.data.math_refer_of_group.CrystallographicPointGroupSymbolEnum attribute) D6h (calypso.data.math_refer_of_group.CrystallographicPointGroupSymbolEnum attribute)

DEBUG (calypso.config.config.IDisp attribute) describe() (calypso.descriptors.nan.NANDescriptor method) detect_seperator() (in module calypso.utils.detect_seperator) dfs_paths_V4() (in module calypso.plugins.landscape_spn_deploy_v1.spn_start_ana) dfs_paths_V5() (in module calypso.plugins.landscape_spn_deploy_v1.spn_start_ana) dict_to_toml() (in module calypso.utils.to_toml) Dispatcher (class in calypso.dispatchers.dispatcher) disturb() (in module calypso.plugins.landscape_spn_deploy_v1.GHiSD) drop_duplicates_new() (in module calypso.plugins.landscape_spn_deploy_v1.pre_get_data) drop_incomplete() (in module calypso.plugins.landscape_spn_deploy_v1.pre_get_data) DUMMY (calypso.config.config.IType attribute) DummyElement (class in calypso.data.atomic) dumps_json() (in module calypso.data.math_refer_of_group)

E

Element (class in calypso.data) (class in calypso.data.atomic) element_tag() (in module calypso.plugins.landscape_spn_deploy_v1.cal_ccf) (in module calypso.plugins.landscape_spn_deploy_v1.h2l) elements (calypso.formula.Formula property) ENTHALPY (calypso.config.config.IFit attribute) EnthalpyFitness (class in calypso.fitnesses.enthalpy) equal() (calypso.descriptors.nan.NANDescriptor method)

EV_plot (class in calypso.plugins.landscape_spn_deploy_v1.GHiSD) example module extract_index() (in module calypso.plugins.landscape_spn_deploy_v1.pre_get_data) extract_lmp() (in module calypso.plugins.landscape_spn_deploy_v1.GHiSD) extract_name() (in module calypso.plugins.landscape_spn_deploy_v1.pre_get_data) extract_search_type() (in module calypso.plugins.landscape_spn_deploy_v1.pre_get_data) extract_vasp() (in module calypso.plugins.landscape_spn_deploy_v1.GHiSD)

F

F (calypso.data.math_refer_of_group.Prim2UnitFactor attribute) F_function() (in module calypso.plugins.landscape_spn_deploy_v1.GHiSD) F_ljlmp() (in module calypso.plugins.landscape_spn_deploy_v1.GHiSD) F_lmp() (in module calypso.plugins.landscape_spn_deploy_v1.GHiSD) F_multi() (in module calypso.plugins.landscape_spn_deploy_v1.GHiSD) F_num() (in module calypso.plugins.landscape_spn_deploy_v1.GHiSD) F_vasp() (in module calypso.plugins.landscape_spn_deploy_v1.GHiSD) Factory (class in calypso.utils.factory) FAS (calypso.config.config.AdsorptionStyle attribute) find_file_map() (calypso.formula.FormulaUnit method) find_pointgroup_from_layergroup() (in module calypso.data.math_refer_of_group)

find_pointgroup_from_spacegroup() (in module calypso.data.math_refer_of_group) fix (calypso.site.Site property) force (calypso.site.Site property) format() (calypso.formula.Formula method) format_list() (in module calypso.utils.to_toml) format_value() (in module calypso.utils.to_toml) formula (calypso.symbols.Symbols property) Formula (class in calypso.formula) FormulaFmt (class in calypso.formula) FormulaUnit (class in calypso.formula) from_row_and_group() (calypso.data.atomic.Element class method) (calypso.data.Element class method)

G

gaussian_f() (in module calypso.plugins.landscape_spn_deploy_v1.cal_ccf) (in module calypso.plugins.landscape_spn_deploy_v1.h2l) get_anonymous_formula() (calypso.formula.Formula method) get_barrier_from_path() (in module calypso.plugins.landscape_spn_deploy_v1.spn_start2end) get_barrier_from_path_v3() (in module calypso.plugins.landscape_spn_deploy_v1.spn_start_ana) get_bravais_lattice_pearson_symbol() (in module calypso.data.math_refer_of_group) get_cache_dir() (in module calypso.constants) get_calculator() (in module calypso.plugins.run_mlp) get_calculator_chgnet030() (in module calypso.plugins.run_mlp) get_calculator_config() (calypso.config.Config method) (calypso.config.config.Config method) get_calculator_dp() (in module calypso.plugins.run_mlp) get_calculator_eqv2() (in module calypso.plugins.run_mlp) get_calculator_m3gnet() (in module calypso.plugins.run_mlp) get_calculator_mace_mp() (in module calypso.plugins.run_mlp) get_calculator_mace_off() (in module calypso.plugins.run_mlp) get_calculator_orb() (in module calypso.plugins.run_mlp) get_calculator_sevenn() (in module calypso.plugins.run_mlp) get_config_dict() (in module calypso.utils.log) get_covalent_volume() (in module calypso.data) (in module calypso.data.atomic) get_crystal_family() (in module calypso.data.math_refer_of_group) get_crystal_system() (in module calypso.data.math_refer_of_group) get_dispatcher_config() (calypso.config.Config method) (calypso.config.config.Config method) get_down() (in module calypso.plugins.landscape_spn_deploy_v1.pre_spg) get_edge_node() (in module calypso.plugins.landscape_spn_deploy_v1.pre_get_data) get_G() (in module calypso.plugins.landscape_spn_deploy_v1.spn_start2end) (in module calypso.plugins.landscape_spn_deploy_v1.spn_start_ana)

get_generator_config() (calypso.config.Config method) (calypso.config.config.Config method) get_hisd() (in module calypso.plugins.landscape_spn_deploy_v1.pre_spg) get_lattice_system() (in module calypso.data.math_refer_of_group) get_Mass() (in module calypso.plugins.landscape_spn_deploy_v1.GHiSD) get_n_f_lmp() (in module calypso.plugins.landscape_spn_deploy_v1.GHiSD) get_nspec() (in module calypso.plugins.landscape_spn_deploy_v1.cal_ccf) (in module calypso.plugins.landscape_spn_deploy_v1.h2l) get_optimizer_algo() (in module calypso.plugins.run_mlp) get_parallel() (in module calypso.plugins.landscape_spn_deploy_v1.h2l) get_plugins_module_name() (in module calypso.cli) get_point_group_2d() (in module calypso.data.math_refer_of_group) get_point_group_3d() (in module calypso.data.math_refer_of_group) get_pseudo_formula() (calypso.formula.FormulaUnit method) get_reduced_formula() (calypso.formula.Formula method) get_results() (calypso.dispatchers.dispatcher.Dispatcher method) get_results_done() (calypso.dispatchers.dispatcher.Dispatcher method) get_structure_template() (calypso.formula.FormulaUnit method) get_total() (in module calypso.plugins.landscape_spn_deploy_v1.pre_get_data) get_unique() (in module calypso.plugins.landscape_spn_deploy_v1.pre_get_data) get_unique_by_eth() (in module calypso.plugins.landscape_spn_deploy_v1.pre_get_data) get_up() (in module calypso.plugins.landscape_spn_deploy_v1.pre_spg) get_V_3zero() (in module calypso.plugins.landscape_spn_deploy_v1.GHiSD) get_V_Direc() (in module calypso.plugins.landscape_spn_deploy_v1.h2l) GIBBS (calypso.config.config.IFit attribute) GPSO (calypso.config.config.IAlgo attribute) group (calypso.data.atomic.Element property) (calypso.data.Element property) GULP (calypso.config.config.ICode attribute)

H

h (calypso.data.math_refer_of_group.CrystalFamilyEnum attribute) (calypso.data.math_refer_of_group.LatticeSystemEnum attribute) HARDNESS (calypso.config.config.IFit attribute) hash_str() (in module calypso.utils.hash) hash_uints() (in module calypso.utils.hash)

hexagonal (calypso.data.math_refer_of_group.CrystalSystemEnum attribute) HILL (calypso.formula.FormulaFmt attribute) HiSD() (in module calypso.plugins.landscape_spn_deploy_v1.GHiSD) hP (calypso.data.math_refer_of_group.BraviasLattice attribute) hR (calypso.data.math_refer_of_group.BraviasLattice attribute)

I

I (calypso.data.math_refer_of_group.Prim2UnitFactor attribute) IAlgo (class in calypso.config.config) ICode (class in calypso.config.config) IDisp (class in calypso.config.config) IFit (class in calypso.config.config) inherit_default() (calypso.config.Config class method) (calypso.config.config.Config class method) inherit_default_and_from_file() (calypso.config.Config class method) (calypso.config.config.Config class method) init() (in module calypso.utils.log) INTERFACE (calypso.config.config.IType attribute) international (calypso.data.math_refer_of_group.PointGroupSymbol attribute) IRunner (class in calypso.config.config) is_actinoid (calypso.data.atomic.Element property) (calypso.data.Element property) is_alkali (calypso.data.atomic.Element property) (calypso.data.Element property) is_alkaline (calypso.data.atomic.Element property) (calypso.data.Element property) is_centrosymmetric (calypso.data.math_refer_of_group.CrystallographicPointGroupSymbolEnum property) is_chalcogen (calypso.data.atomic.Element property) (calypso.data.Element property) is_enantiomorphic (calypso.data.math_refer_of_group.CrystallographicPointGroupSymbolEnum property)

is_halogen (calypso.data.atomic.Element property) (calypso.data.Element property) is_lanthanoid (calypso.data.atomic.Element property) (calypso.data.Element property) is_metal (calypso.data.atomic.Element property) (calypso.data.Element property) is_metalloid (calypso.data.atomic.Element property) (calypso.data.Element property) is_new() (calypso.descriptors.nan.NANDescriptor method) is_noble_gas (calypso.data.atomic.Element property) (calypso.data.Element property) is_polar (calypso.data.math_refer_of_group.CrystallographicPointGroupSymbolEnum property) is_post_transition_metal (calypso.data.atomic.Element property) (calypso.data.Element property) is_radioactive (calypso.data.atomic.Element property) (calypso.data.Element property) is_rare_earth (calypso.data.atomic.Element property) (calypso.data.Element property) is_transition_metal (calypso.data.atomic.Element property) (calypso.data.Element property) ISim (class in calypso.config.config) iterencode() (calypso.utils.level_json.MontyLevelEncoder method) IType (class in calypso.config.config)

J

Jn() (in module calypso.plugins.cond_cdvae_deploy_v1.pl_modules.gemnet.layers.basis_utils)

Jn_zeros() (in module calypso.plugins.cond_cdvae_deploy_v1.pl_modules.gemnet.layers.basis_utils)

K

keys() (calypso.data.math_refer_of_group.pointgroup_subgroup_mapping class method)

L

LAMMPS (calypso.config.config.ICode attribute) LatticeSystem (class in calypso.data.math_refer_of_group) LatticeSystemEnum (class in calypso.data.math_refer_of_group) LAYER (calypso.config.config.IType attribute) LAYER_MOLECULAR (calypso.config.config.IType attribute) lazy_import() (in module calypso.utils.lazyloader) LazyLoader (class in calypso.utils) (class in calypso.utils.lazyloader)

liner() (in module calypso.plugins.landscape_spn_deploy_v1.GHiSD) loadingx() (in module calypso.plugins.landscape_spn_deploy_v1.GHiSD) log_if_fail() (in module calypso.utils.log) log_init() (in module calypso.utils) LogAdapter (class in calypso.utils.log) LogicLine (class in calypso.config.read_dat) LPSO (calypso.config.config.IAlgo attribute)

M

m (calypso.data.math_refer_of_group.CrystalFamilyEnum attribute) (calypso.data.math_refer_of_group.LatticeSystemEnum attribute) MAGMOM (calypso.config.config.IFit attribute) magmom (calypso.site.Site property) main() (in module calypso.plugins.landscape_spn_deploy_v1.cal_ccf) (in module calypso.plugins.landscape_spn_deploy_v1.cal_spg) (in module calypso.plugins.landscape_spn_deploy_v1.h2l) (in module calypso.plugins.landscape_spn_deploy_v1.pre_get_data) (in module calypso.plugins.landscape_spn_deploy_v1.pre_spg) (in module calypso.plugins.landscape_spn_deploy_v1.spn_start2end) (in module calypso.plugins.landscape_spn_deploy_v1.spn_start_ana) (in module calypso.plugins.run_mlp) map_v7tov8() (in module calypso.config.read_dat) mapping (calypso.data.math_refer_of_group.MappingManager property) MappingManager (class in calypso.data.math_refer_of_group) mass (calypso.data.atomic.DummyElement property) (calypso.data.atomic.Element property) (calypso.data.Element property) (calypso.site.Site property) match_struc() (in module calypso.plugins.landscape_spn_deploy_v1.pre_get_data) maxmode() (in module calypso.plugins.landscape_spn_deploy_v1.GHiSD) mC (calypso.data.math_refer_of_group.BraviasLattice attribute) merge_dict() (in module calypso.config.config) METAL (calypso.formula.FormulaFmt attribute) metallic_radius (calypso.data.atomic.DummyElement property) (calypso.data.atomic.Element property) (calypso.data.Element property) MLP (calypso.config.config.ICode attribute) MLP_VASP (calypso.config.config.ICode attribute) MODEL (in module calypso.plugins.run_mlp) module calypso, [1] calypso.cli calypso.config calypso.config.config calypso.config.read_dat calypso.constants calypso.data calypso.data.atomic calypso.data.math_refer_of_group calypso.descriptors.nan calypso.dispatchers calypso.dispatchers.dispatcher calypso.fitnesses.enthalpy calypso.fitnesses.nan calypso.formula calypso.local_env calypso.logo calypso.plugins calypso.plugins.cli_cleancache calypso.plugins.cli_cleanjobs calypso.plugins.cli_compressjobs calypso.plugins.cli_convert calypso.plugins.cli_findkpath calypso.plugins.cli_plot_band_dos calypso.plugins.cli_supercell calypso.plugins.cli_wyckcomb calypso.plugins.cond_cdvae_deploy_v1 calypso.plugins.cond_cdvae_deploy_v1.cli calypso.plugins.cond_cdvae_deploy_v1.common calypso.plugins.cond_cdvae_deploy_v1.pl_modules calypso.plugins.cond_cdvae_deploy_v1.pl_modules.embeddings calypso.plugins.cond_cdvae_deploy_v1.pl_modules.embeddings.atomic_radii calypso.plugins.cond_cdvae_deploy_v1.pl_modules.embeddings.continuous_embeddings calypso.plugins.cond_cdvae_deploy_v1.pl_modules.embeddings.khot_embeddings calypso.plugins.cond_cdvae_deploy_v1.pl_modules.gemnet calypso.plugins.cond_cdvae_deploy_v1.pl_modules.gemnet.layers calypso.plugins.cond_cdvae_deploy_v1.pl_modules.gemnet.layers.basis_utils calypso.plugins.landscape_spn_deploy_v1 calypso.plugins.landscape_spn_deploy_v1.cal_ccf calypso.plugins.landscape_spn_deploy_v1.cal_spg calypso.plugins.landscape_spn_deploy_v1.cli calypso.plugins.landscape_spn_deploy_v1.cli_tools calypso.plugins.landscape_spn_deploy_v1.GHiSD calypso.plugins.landscape_spn_deploy_v1.h2l calypso.plugins.landscape_spn_deploy_v1.pre_get_data calypso.plugins.landscape_spn_deploy_v1.pre_spg calypso.plugins.landscape_spn_deploy_v1.spn_start2end calypso.plugins.landscape_spn_deploy_v1.spn_start_ana calypso.plugins.legacy_calypso calypso.plugins.legacy_calypso.cli calypso.plugins.legacy_calypso.cli_cak calypso.plugins.run_mlp calypso.plugins.synth_deploy_v1 calypso.site calypso.symbols calypso.tools calypso.utils calypso.utils.detect_seperator calypso.utils.factory calypso.utils.hash calypso.utils.lazyloader calypso.utils.level_json calypso.utils.log calypso.utils.proxy_attrs calypso.utils.registry calypso.utils.rotate_dir calypso.utils.seed calypso.utils.singleton calypso.utils.str_parser calypso.utils.to_toml example

mol_sub_group (calypso.data.math_refer_of_group.pointgroup_subgroup_mapping property) MOLECULAR (calypso.config.config.IType attribute) monoclinic (calypso.data.math_refer_of_group.CrystalSystemEnum attribute) MontyLevelEncoder (class in calypso.utils.level_json) mP (calypso.data.math_refer_of_group.BraviasLattice attribute) multiline() (in module calypso.config.read_dat) My_orth() (in module calypso.plugins.landscape_spn_deploy_v1.GHiSD) My_orth2() (in module calypso.plugins.landscape_spn_deploy_v1.GHiSD) My_orth3() (in module calypso.plugins.landscape_spn_deploy_v1.GHiSD) My_orth4() (in module calypso.plugins.landscape_spn_deploy_v1.GHiSD) myClass (class in example) myMethod() (example.myClass method)

N

name (calypso.data.atomic.DummyElement property) (calypso.data.atomic.Element property) (calypso.data.Element property) NAN (calypso.config.config.IFit attribute) (calypso.config.config.ISim attribute) NANDescriptor (class in calypso.descriptors.nan) NanFitness (class in calypso.fitnesses.nan) NestedMongoDict (class in calypso.config.config)

number (calypso.data.atomic.DummyElement property) (calypso.data.atomic.Element property) (calypso.data.Element property) (calypso.data.math_refer_of_group.PointGroupSymbol attribute) (calypso.site.Site property) number2symbol() (in module calypso.data) (in module calypso.data.atomic) numbers2symbols() (in module calypso.data) (in module calypso.data.atomic)

O

o (calypso.data.math_refer_of_group.CrystalFamilyEnum attribute) O (calypso.data.math_refer_of_group.CrystallographicPointGroupSymbolEnum attribute) o (calypso.data.math_refer_of_group.LatticeSystemEnum attribute) oC (calypso.data.math_refer_of_group.BraviasLattice attribute) oF (calypso.data.math_refer_of_group.BraviasLattice attribute) Oh (calypso.data.math_refer_of_group.CrystallographicPointGroupSymbolEnum attribute) oI (calypso.data.math_refer_of_group.BraviasLattice attribute) oP (calypso.data.math_refer_of_group.BraviasLattice attribute)

OPTALGO (in module calypso.plugins.run_mlp) ORCH (calypso.config.config.IDisp attribute) orthorhombic (calypso.data.math_refer_of_group.CrystalSystemEnum attribute) orthv2V() (in module calypso.plugins.landscape_spn_deploy_v1.GHiSD) out2F_ljlmp() (in module calypso.plugins.landscape_spn_deploy_v1.GHiSD) out2F_lmp() (in module calypso.plugins.landscape_spn_deploy_v1.GHiSD) out2F_vasp() (in module calypso.plugins.landscape_spn_deploy_v1.GHiSD) out2FA_vasp() (in module calypso.plugins.landscape_spn_deploy_v1.GHiSD)

P

P (calypso.data.math_refer_of_group.Prim2UnitFactor attribute) ParameterizedSingletonMeta (class in calypso.utils.singleton) parse_slice() (in module calypso.utils.str_parser) parser_spg() (in module calypso.config.config) pearson_cc() (in module calypso.plugins.landscape_spn_deploy_v1.cal_ccf) (in module calypso.plugins.landscape_spn_deploy_v1.h2l) PERIODIC (calypso.formula.FormulaFmt attribute) plot() (calypso.plugins.landscape_spn_deploy_v1.GHiSD.EV_plot method) pointgroup_subgroup_mapping (class in calypso.data.math_refer_of_group) PointGroupSymbol (class in calypso.data.math_refer_of_group)

pos2x() (in module calypso.plugins.landscape_spn_deploy_v1.pre_get_data) pos2x_cart() (in module calypso.plugins.landscape_spn_deploy_v1.GHiSD) pos2xqS() (in module calypso.plugins.landscape_spn_deploy_v1.GHiSD) pre_process_config() (in module calypso.config.config) pre_spg() (in module calypso.plugins.landscape_spn_deploy_v1.pre_spg) Prim2UnitFactor (class in calypso.data.math_refer_of_group) process() (calypso.utils.log.LogAdapter method) proxy_attrs() (in module calypso.utils) (in module calypso.utils.proxy_attrs) PWSCF (calypso.config.config.ICode attribute)

R

r (calypso.data.math_refer_of_group.LatticeSystemEnum attribute) R (calypso.data.math_refer_of_group.Prim2UnitFactor attribute) read_inputdat() (in module calypso.config.read_dat) real_sph_harm() (in module calypso.plugins.cond_cdvae_deploy_v1.pl_modules.gemnet.layers.basis_utils) recursive_update() (in module calypso.config.config) reduce (calypso.formula.Formula property) register() (calypso.utils.factory.Factory method) register_module() (calypso.utils.Registry method) (calypso.utils.registry.Registry method)

Registry (class in calypso.utils) (class in calypso.utils.registry) remove() (calypso.constants.CalypsoFiles method) restart_loading() (in module calypso.plugins.landscape_spn_deploy_v1.GHiSD) Rm_SIM_Struc() (in module calypso.plugins.landscape_spn_deploy_v1.cal_ccf) (in module calypso.plugins.landscape_spn_deploy_v1.h2l) rotate_name() (in module calypso.utils.rotate_dir) row (calypso.data.atomic.Element property) (calypso.data.Element property) run_opt() (in module calypso.plugins.run_mlp)

S

S4 (calypso.data.math_refer_of_group.CrystallographicPointGroupSymbolEnum attribute) SABC (calypso.config.config.IAlgo attribute) sample_range() (calypso.formula.FormulaUnit static method) (in module calypso.formula) schoenflies (calypso.data.math_refer_of_group.PointGroupSymbol attribute) seed_everything() (in module calypso.utils) (in module calypso.utils.seed) set_format() (in module calypso.plugins.landscape_spn_deploy_v1.pre_get_data) show (calypso.data.math_refer_of_group.MappingManager property) singleline() (in module calypso.config.read_dat) singleton() (in module calypso.utils) (in module calypso.utils.singleton) SingletonMeta (class in calypso.utils.singleton) Site (class in calypso.site) sph_harm_prefactor() (in module calypso.plugins.cond_cdvae_deploy_v1.pl_modules.gemnet.layers.basis_utils) spherical_bessel_formulas() (in module calypso.plugins.cond_cdvae_deploy_v1.pl_modules.gemnet.layers.basis_utils) SPLIT (calypso.config.config.IRunner attribute)

SplitBlock() (in module calypso.config.read_dat) SplitLine (class in calypso.config.read_dat) store() (calypso.descriptors.nan.NANDescriptor method) struc2ccf() (in module calypso.plugins.landscape_spn_deploy_v1.cal_ccf) (in module calypso.plugins.landscape_spn_deploy_v1.h2l) StructureMessage (class in calypso.utils.log) SURFACE (calypso.config.config.IType attribute) SV_HiSD() (in module calypso.plugins.landscape_spn_deploy_v1.h2l) symbol (calypso.data.atomic.DummyElement property) (calypso.data.atomic.Element property) (calypso.data.Element property) (calypso.site.Site property) symbol2number() (in module calypso.data) (in module calypso.data.atomic) Symbols (class in calypso.symbols) symbols2numbers() (in module calypso.data) (in module calypso.data.atomic)

T

t (calypso.data.math_refer_of_group.CrystalFamilyEnum attribute) T (calypso.data.math_refer_of_group.CrystallographicPointGroupSymbolEnum attribute) t (calypso.data.math_refer_of_group.LatticeSystemEnum attribute) task_done() (calypso.dispatchers.dispatcher.Dispatcher method) Td (calypso.data.math_refer_of_group.CrystallographicPointGroupSymbolEnum attribute) tetragonal (calypso.data.math_refer_of_group.CrystalSystemEnum attribute) Th (calypso.data.math_refer_of_group.CrystallographicPointGroupSymbolEnum attribute)

THREAD (calypso.config.config.IRunner attribute) tI (calypso.data.math_refer_of_group.BraviasLattice attribute) to_dict() (calypso.config.config.NestedMongoDict method) to_lower_configdict() (in module calypso.config.config) tP (calypso.data.math_refer_of_group.BraviasLattice attribute) TRANSITION (calypso.config.config.IType attribute) triclinic (calypso.data.math_refer_of_group.CrystalSystemEnum attribute) trigonal (calypso.data.math_refer_of_group.CrystalSystemEnum attribute)

U

UAS (calypso.config.config.AdsorptionStyle attribute) uint2base64() (in module calypso.utils.hash)

unit_vector() (in module calypso.plugins.landscape_spn_deploy_v1.GHiSD) unknown_cli_func() (in module calypso.cli)

V

V0_2_V1() (in module calypso.plugins.landscape_spn_deploy_v1.GHiSD) V1_2_V0() (in module calypso.plugins.landscape_spn_deploy_v1.GHiSD) v2lammps() (in module calypso.plugins.landscape_spn_deploy_v1.GHiSD) v2lammps_old() (in module calypso.plugins.landscape_spn_deploy_v1.GHiSD) VASP (calypso.config.config.ICode attribute)

vdw_radius (calypso.data.atomic.DummyElement property) (calypso.data.atomic.Element property) (calypso.data.Element property) velocity (calypso.site.Site property) verify_config() (in module calypso.config.config)

W

WeakParameterizedSingletonMeta (class in calypso.utils.singleton) weight_f() (in module calypso.plugins.landscape_spn_deploy_v1.cal_ccf) (in module calypso.plugins.landscape_spn_deploy_v1.h2l)

write_poscar() (in module calypso.plugins.landscape_spn_deploy_v1.GHiSD) write_poscar_new() (in module calypso.plugins.landscape_spn_deploy_v1.GHiSD) write_toml() (in module calypso.utils.to_toml)

X

x2index_V() (in module calypso.plugins.landscape_spn_deploy_v1.GHiSD)

XRD (calypso.config.config.IFit attribute) xS2poscar() (in module calypso.plugins.landscape_spn_deploy_v1.GHiSD)