aiida-crystal17
v0.4.1
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aiida-crystal17
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Index
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B
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C
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D
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E
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F
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G
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H
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I
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J
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L
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M
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N
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O
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P
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R
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T
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W
A
add_path() (aiida_crystal17.data.struct_settings.StructSettingsData method)
aiida_crystal17 (module)
aiida_crystal17.aiida_compatability (module)
aiida_crystal17.calculations (module)
aiida_crystal17.calculations.cry_basic (module)
aiida_crystal17.calculations.cry_main (module)
aiida_crystal17.calculations.cry_main_immigrant (module)
aiida_crystal17.cmndline (module)
aiida_crystal17.cmndline.basis_set (module)
aiida_crystal17.cmndline.options (module)
aiida_crystal17.cmndline.structsettings (module)
aiida_crystal17.data (module)
aiida_crystal17.data.basis_set (module)
aiida_crystal17.data.struct_settings (module)
aiida_crystal17.parsers (module)
aiida_crystal17.parsers.cry_basic (module)
aiida_crystal17.parsers.geometry (module)
aiida_crystal17.parsers.inputd12_read (module)
aiida_crystal17.parsers.inputd12_write (module)
aiida_crystal17.parsers.mainout_parse (module)
aiida_crystal17.parsers.migrate (module)
aiida_crystal17.utils (module)
aiida_crystal17.validation (module)
aiida_crystal17.workflows (module)
aiida_crystal17.workflows.cry_main_immigrant (module)
aiida_crystal17.workflows.symmetrise_3d_struct (module)
aiida_version() (in module aiida_crystal17.aiida_compatability)
ase_to_structdict() (in module aiida_crystal17.parsers.geometry)
B
basisfamily_type_string (aiida_crystal17.data.basis_set.BasisSetData attribute)
BasisSetData (class in aiida_crystal17.data.basis_set)
C
cart2frac() (in module aiida_crystal17.parsers.geometry)
check_state() (aiida_crystal17.parsers.cry_basic.CryBasicParser method)
cmp_load_verdi_data() (in module aiida_crystal17.aiida_compatability)
cmp_version() (in module aiida_crystal17.aiida_compatability)
compare_operations() (aiida_crystal17.data.struct_settings.StructSettingsData method)
compute() (aiida_crystal17.workflows.symmetrise_3d_struct.Symmetrise3DStructure method)
compute_symmetry_3d() (in module aiida_crystal17.parsers.geometry)
content (aiida_crystal17.data.basis_set.BasisSetData attribute)
copy() (aiida_crystal17.utils.HelpDict method)
create_input_nodes() (aiida_crystal17.calculations.cry_main_immigrant.CryMainImmigrantCalculation method)
create_inputs() (in module aiida_crystal17.parsers.migrate)
CryBasicCalculation (class in aiida_crystal17.calculations.cry_basic)
CryBasicParser (class in aiida_crystal17.parsers.cry_basic)
CryMainCalculation (class in aiida_crystal17.calculations.cry_main)
CryMainImmigrant (class in aiida_crystal17.workflows.cry_main_immigrant)
CryMainImmigrantCalculation (class in aiida_crystal17.calculations.cry_main_immigrant)
crystal17_gui_string() (in module aiida_crystal17.parsers.geometry)
crystal_system (aiida_crystal17.data.struct_settings.StructSettingsData attribute)
crystallographic_transform (aiida_crystal17.data.struct_settings.StructSettingsData attribute)
D
data (aiida_crystal17.data.struct_settings.StructSettingsData attribute)
data_schema (aiida_crystal17.data.struct_settings.StructSettingsData attribute)
dbenv() (in module aiida_crystal17.aiida_compatability)
define() (aiida_crystal17.workflows.symmetrise_3d_struct.Symmetrise3DStructure class method)
dict_to_structure() (in module aiida_crystal17.parsers.geometry)
E
element (aiida_crystal17.data.basis_set.BasisSetData attribute)
extract_data() (in module aiida_crystal17.parsers.inputd12_read)
F
filename (aiida_crystal17.data.basis_set.BasisSetData attribute)
flatten_dict() (in module aiida_crystal17.utils)
format_value() (in module aiida_crystal17.parsers.inputd12_write)
frac2cart() (in module aiida_crystal17.parsers.geometry)
from_md5() (aiida_crystal17.data.basis_set.BasisSetData class method)
G
get_automatic_user() (in module aiida_crystal17.aiida_compatability)
get_basic_data_pre_1_0() (in module aiida_crystal17.aiida_compatability)
get_basis_family_names() (aiida_crystal17.data.basis_set.BasisSetData method)
get_basis_group() (aiida_crystal17.data.basis_set.BasisSetData class method)
get_basis_group_map() (aiida_crystal17.data.basis_set.BasisSetData class method)
get_basis_groups() (aiida_crystal17.data.basis_set.BasisSetData class method)
get_basissets_by_kind() (in module aiida_crystal17.data.basis_set)
get_basissets_from_structure() (in module aiida_crystal17.data.basis_set)
get_calc_log() (in module aiida_crystal17.aiida_compatability)
get_centering_code() (in module aiida_crystal17.parsers.geometry)
get_crystal_system() (in module aiida_crystal17.parsers.geometry)
get_data_class() (in module aiida_crystal17.aiida_compatability)
get_data_node() (in module aiida_crystal17.aiida_compatability)
get_file_abs_path() (aiida_crystal17.data.basis_set.BasisSetData method)
get_folder() (aiida_crystal17.parsers.cry_basic.CryBasicParser method)
get_keys() (in module aiida_crystal17.utils)
get_lattice_type() (in module aiida_crystal17.parsers.geometry)
get_linkname_basisset() (aiida_crystal17.calculations.cry_main.CryMainCalculation class method)
get_linkname_outsettings() (aiida_crystal17.parsers.cry_basic.CryBasicParser class method)
get_linkname_outstructure() (aiida_crystal17.parsers.cry_basic.CryBasicParser class method)
get_or_create() (aiida_crystal17.data.basis_set.BasisSetData class method)
H
help (aiida_crystal17.utils.HelpDict attribute)
HelpDict (class in aiida_crystal17.utils)
I
input_schema (aiida_crystal17.calculations.cry_main.CryMainCalculation attribute)
J
json_default() (in module aiida_crystal17.aiida_compatability)
L
load_dbenv_if_not_loaded() (in module aiida_crystal17.aiida_compatability)
M
md5_from_string() (in module aiida_crystal17.data.basis_set)
md5sum (aiida_crystal17.data.basis_set.BasisSetData attribute)
metadata (aiida_crystal17.data.basis_set.BasisSetData attribute)
migrate_as_main() (in module aiida_crystal17.workflows.cry_main_immigrant)
N
num_symops (aiida_crystal17.data.struct_settings.StructSettingsData attribute)
O
ops_cart_to_frac() (in module aiida_crystal17.parsers.geometry)
ops_frac_to_cart() (in module aiida_crystal17.parsers.geometry)
OverridableOption (class in aiida_crystal17.cmndline.options)
P
parse_basis() (in module aiida_crystal17.data.basis_set)
parse_mainout() (in module aiida_crystal17.parsers.mainout_parse)
parse_with_retrieved() (aiida_crystal17.parsers.cry_basic.CryBasicParser method)
prepare_and_validate() (aiida_crystal17.calculations.cry_main.CryMainCalculation class method)
prepare_for_retrieval_and_parsing() (aiida_crystal17.calculations.cry_main_immigrant.CryMainImmigrantCalculation method)
R
read_gui_file() (in module aiida_crystal17.parsers.geometry)
read_schema() (in module aiida_crystal17.validation)
run_get_node() (in module aiida_crystal17.aiida_compatability)
run_symmetrise_3d_structure() (in module aiida_crystal17.workflows.symmetrise_3d_struct)
S
set_data() (aiida_crystal17.data.struct_settings.StructSettingsData method)
set_file() (aiida_crystal17.data.basis_set.BasisSetData method)
set_input_file_name() (aiida_crystal17.calculations.cry_main_immigrant.CryMainImmigrantCalculation method)
set_output_file_name() (aiida_crystal17.calculations.cry_main_immigrant.CryMainImmigrantCalculation method)
set_remote_workdir() (aiida_crystal17.calculations.cry_main_immigrant.CryMainImmigrantCalculation method)
settings_schema (aiida_crystal17.calculations.cry_main.CryMainCalculation attribute)
space_group (aiida_crystal17.data.struct_settings.StructSettingsData attribute)
store() (aiida_crystal17.data.basis_set.BasisSetData method)
structdict_to_ase() (in module aiida_crystal17.parsers.geometry)
StructSettingsData (class in aiida_crystal17.data.struct_settings)
structure_to_dict() (in module aiida_crystal17.parsers.geometry)
Symmetrise3DStructure (class in aiida_crystal17.workflows.symmetrise_3d_struct)
T
try_grab_description() (in module aiida_crystal17.cmndline.basis_set)
U
unflatten_dict() (in module aiida_crystal17.utils)
upload_basisset_family() (aiida_crystal17.data.basis_set.BasisSetData class method)
use_basisset_from_family() (aiida_crystal17.calculations.cry_main.CryMainCalculation method)
V
validate() (aiida_crystal17.workflows.symmetrise_3d_struct.Symmetrise3DStructure method)
validate_basis_string() (in module aiida_crystal17.data.basis_set)
validate_with_dict() (in module aiida_crystal17.validation)
validate_with_json() (in module aiida_crystal17.validation)
W
write_input() (in module aiida_crystal17.parsers.inputd12_write)
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