aiida-crystal17
v0.9.0b5
Getting Started
Basic Calculation Plugin
Main Calculation Plugin
Main Calculation Restart Workflow
Main Calculation Immigration
GULP Calculations
AiiDA CRYSTAL17 API
aiida-crystal17
Docs
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Index
Edit on GitHub
Index
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A
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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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K
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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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S
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T
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U
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V
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W
_
__getnewargs__() (aiida_crystal17.calcfunctions.band_gap.BandResult method)
(aiida_crystal17.gulp.potentials.base.PotentialContent method)
(aiida_crystal17.parsers.raw.crystal_stdout.ParsedSection method)
(aiida_crystal17.workflows.common.restart.ErrorHandler method)
(aiida_crystal17.workflows.common.restart.ErrorHandlerReport method)
__new__() (aiida_crystal17.calcfunctions.band_gap.BandResult static method)
(aiida_crystal17.gulp.potentials.base.PotentialContent static method)
(aiida_crystal17.parsers.raw.crystal_stdout.ParsedSection static method)
(aiida_crystal17.workflows.common.restart.ErrorHandler static method)
(aiida_crystal17.workflows.common.restart.ErrorHandlerReport static method)
__repr__() (aiida_crystal17.calcfunctions.band_gap.BandResult method)
(aiida_crystal17.gulp.potentials.base.PotentialContent method)
(aiida_crystal17.parsers.raw.crystal_stdout.ParsedSection method)
(aiida_crystal17.workflows.common.restart.ErrorHandler method)
(aiida_crystal17.workflows.common.restart.ErrorHandlerReport method)
A
add_path() (aiida_crystal17.data.symmetry.SymmetryData method)
affine_to_operation() (in module aiida_crystal17.symmetry.symmetry)
aiida_crystal17 (module)
aiida_crystal17.calcfunctions (module)
aiida_crystal17.calcfunctions.band_gap (module)
aiida_crystal17.calculations (module)
aiida_crystal17.calculations.cry_abstract (module)
aiida_crystal17.calculations.cry_basic (module)
aiida_crystal17.calculations.cry_doss (module)
aiida_crystal17.calculations.cry_fermi (module)
aiida_crystal17.calculations.cry_main (module)
aiida_crystal17.cmndline (module)
aiida_crystal17.cmndline.options (module)
aiida_crystal17.cmndline.symmetry (module)
aiida_crystal17.common (module)
aiida_crystal17.common.atoms (module)
aiida_crystal17.common.dict_funcs (module)
aiida_crystal17.common.kpoints (module)
aiida_crystal17.common.mapping (module)
aiida_crystal17.common.parsing (module)
aiida_crystal17.data (module)
aiida_crystal17.data.basis_set (module)
aiida_crystal17.data.input_params (module)
aiida_crystal17.data.kinds (module)
aiida_crystal17.data.symmetry (module)
aiida_crystal17.gulp (module)
aiida_crystal17.gulp.calculations (module)
aiida_crystal17.gulp.calculations.gulp_abstract (module)
aiida_crystal17.gulp.calculations.gulp_fitting (module)
aiida_crystal17.gulp.calculations.gulp_optimize (module)
aiida_crystal17.gulp.calculations.gulp_single (module)
aiida_crystal17.gulp.cmndline (module)
aiida_crystal17.gulp.cmndline.potentials (module)
aiida_crystal17.gulp.data (module)
aiida_crystal17.gulp.data.potential (module)
aiida_crystal17.gulp.parsers (module)
aiida_crystal17.gulp.parsers.parse_fitting (module)
aiida_crystal17.gulp.parsers.parse_opt (module)
aiida_crystal17.gulp.parsers.parse_single (module)
aiida_crystal17.gulp.parsers.raw (module)
aiida_crystal17.gulp.parsers.raw.parse_output_common (module)
aiida_crystal17.gulp.parsers.raw.parse_output_fit (module)
aiida_crystal17.gulp.parsers.raw.parse_output_std (module)
aiida_crystal17.gulp.parsers.raw.write_geometry (module)
aiida_crystal17.gulp.parsers.raw.write_input (module)
aiida_crystal17.gulp.parsers.raw.write_input_fitting (module)
aiida_crystal17.gulp.potentials (module)
aiida_crystal17.gulp.potentials.base (module)
aiida_crystal17.gulp.potentials.common (module)
aiida_crystal17.gulp.potentials.lj (module)
aiida_crystal17.gulp.potentials.raw_reaxff (module)
aiida_crystal17.gulp.potentials.reaxff (module)
aiida_crystal17.gulp.unit_styles (module)
aiida_crystal17.immigration (module)
aiida_crystal17.immigration.create_calcjob (module)
aiida_crystal17.immigration.create_inputs (module)
aiida_crystal17.parsers (module)
aiida_crystal17.parsers.cry_doss (module)
aiida_crystal17.parsers.cry_fermi (module)
aiida_crystal17.parsers.cry_main (module)
aiida_crystal17.parsers.raw (module)
aiida_crystal17.parsers.raw.crystal_fort25 (module)
aiida_crystal17.parsers.raw.crystal_stdout (module)
aiida_crystal17.parsers.raw.doss_input (module)
aiida_crystal17.parsers.raw.gui_parse (module)
aiida_crystal17.parsers.raw.inputd12_read (module)
aiida_crystal17.parsers.raw.inputd12_write (module)
aiida_crystal17.parsers.raw.main_out (module)
aiida_crystal17.parsers.raw.newk_output (module)
aiida_crystal17.parsers.raw.pbs (module)
aiida_crystal17.symmetry (module)
aiida_crystal17.symmetry.symmetry (module)
aiida_crystal17.tests (module)
aiida_crystal17.tests.cx1_submission_tests (module)
aiida_crystal17.tests.mock_crystal17 (module)
aiida_crystal17.tests.mock_gulp (module)
aiida_crystal17.tests.mock_properties17 (module)
aiida_crystal17.tests.raw_files (module)
aiida_crystal17.tests.raw_files.gui (module)
aiida_crystal17.tests.raw_files.gui.in (module)
aiida_crystal17.tests.raw_files.gui.out (module)
aiida_crystal17.tests.test_calculations (module)
aiida_crystal17.tests.test_cmndline (module)
aiida_crystal17.tests.test_cmndline.test_cmnds (module)
aiida_crystal17.tests.test_data (module)
aiida_crystal17.tests.test_data.test_kinds (module)
aiida_crystal17.tests.test_immigration (module)
aiida_crystal17.tests.test_immigration.test_immigrate (module)
aiida_crystal17.tests.test_parsers (module)
aiida_crystal17.tests.test_parsers.test_raw (module)
aiida_crystal17.tests.test_parsers.test_raw.test_crystal_fermi (module)
aiida_crystal17.tests.test_parsers.test_raw.test_crystal_fort25 (module)
aiida_crystal17.tests.test_parsers.test_raw.test_inputd12_write (module)
aiida_crystal17.tests.test_symmetry (module)
aiida_crystal17.tests.test_validation (module)
aiida_crystal17.tests.test_workflows (module)
aiida_crystal17.tests.test_workflows.test_crystal_props (module)
aiida_crystal17.tests.utils (module)
aiida_crystal17.validation (module)
aiida_crystal17.workflows (module)
aiida_crystal17.workflows.common (module)
aiida_crystal17.workflows.common.restart (module)
aiida_crystal17.workflows.crystal_main (module)
aiida_crystal17.workflows.crystal_main.base (module)
aiida_crystal17.workflows.crystal_props (module)
aiida_crystal17.workflows.crystal_props.cry_doss (module)
AiidaTestApp (class in aiida_crystal17.tests.utils)
assess_species() (in module aiida_crystal17.gulp.parsers.raw.parse_output_fit)
assign_exit_code() (in module aiida_crystal17.gulp.parsers.raw.parse_output_fit)
(in module aiida_crystal17.gulp.parsers.raw.parse_output_std)
(in module aiida_crystal17.parsers.raw.crystal_stdout)
B
BandResult (class in aiida_crystal17.calcfunctions.band_gap)
BaseRestartWorkChain (class in aiida_crystal17.workflows.common.restart)
basisfamily_type_string (aiida_crystal17.data.basis_set.BasisSetData attribute)
BasisSetData (class in aiida_crystal17.data.basis_set)
BuilderEncoder (class in aiida_crystal17.common.dict_funcs)
C
calcfunction_band_gap() (in module aiida_crystal17.calcfunctions.band_gap)
calculate_band_gap() (in module aiida_crystal17.calcfunctions.band_gap)
cartesian_to_frac() (in module aiida_crystal17.symmetry.symmetry)
check_calculation() (aiida_crystal17.tests.utils.AiidaTestApp static method)
check_doss_calculation() (aiida_crystal17.workflows.crystal_props.cry_doss.CryPropertiesWorkChain method)
check_remote_folder() (aiida_crystal17.workflows.crystal_props.cry_doss.CryPropertiesWorkChain method)
check_scf_calculation() (aiida_crystal17.workflows.crystal_props.cry_doss.CryPropertiesWorkChain method)
compare_operations() (aiida_crystal17.data.symmetry.SymmetryData method)
compute_symmetry_dataset() (in module aiida_crystal17.symmetry.symmetry)
compute_symmetry_dict() (in module aiida_crystal17.symmetry.symmetry)
content() (aiida_crystal17.data.basis_set.BasisSetData property)
(aiida_crystal17.gulp.potentials.base.PotentialContent property)
convert_structure() (in module aiida_crystal17.symmetry.symmetry)
convert_units() (in module aiida_crystal17.common.parsing)
create_1d_geometry() (in module aiida_crystal17.gulp.parsers.raw.write_geometry)
create_atom_properties() (in module aiida_crystal17.parsers.raw.inputd12_write)
create_builder() (aiida_crystal17.calculations.cry_main.CryMainCalculation class method)
create_calc_info() (aiida_crystal17.calculations.cry_abstract.CryAbstractCalculation method)
create_content() (aiida_crystal17.gulp.parsers.raw.write_input.InputCreationBase method)
(aiida_crystal17.gulp.potentials.base.PotentialWriterAbstract method)
create_doss_content() (in module aiida_crystal17.parsers.raw.doss_input)
create_geometry_lines() (in module aiida_crystal17.gulp.parsers.raw.write_geometry)
create_gulp_fields() (in module aiida_crystal17.gulp.potentials.raw_reaxff)
create_input() (aiida_crystal17.gulp.calculations.gulp_abstract.GulpAbstractCalculation method)
(aiida_crystal17.gulp.calculations.gulp_optimize.GulpOptCalculation method)
(aiida_crystal17.gulp.calculations.gulp_single.GulpSingleCalculation method)
create_input_lines() (in module aiida_crystal17.gulp.parsers.raw.write_input_fitting)
create_kpoints_from_distance() (in module aiida_crystal17.common.kpoints)
create_observable_map() (aiida_crystal17.gulp.calculations.gulp_fitting.GulpFittingCalculation method)
create_structure() (aiida_crystal17.gulp.parsers.parse_opt.GulpOptParser method)
CryAbstractCalculation (class in aiida_crystal17.calculations.cry_abstract)
CryBasicCalculation (class in aiida_crystal17.calculations.cry_basic)
CryDossCalculation (class in aiida_crystal17.calculations.cry_doss)
CryDossParser (class in aiida_crystal17.parsers.cry_doss)
CryFermiCalculation (class in aiida_crystal17.calculations.cry_fermi)
CryFermiParser (class in aiida_crystal17.parsers.cry_fermi)
CryInputParamsData (class in aiida_crystal17.data.input_params)
CryMainBaseWorkChain (class in aiida_crystal17.workflows.crystal_main.base)
CryMainCalculation (class in aiida_crystal17.calculations.cry_main)
CryMainParser (class in aiida_crystal17.parsers.cry_main)
CryPropertiesWorkChain (class in aiida_crystal17.workflows.crystal_props.cry_doss)
D
data() (aiida_crystal17.data.input_params.CryInputParamsData property)
(aiida_crystal17.data.kinds.KindData property)
(aiida_crystal17.data.symmetry.SymmetryData property)
(aiida_crystal17.parsers.raw.crystal_stdout.ParsedSection property)
data_schema (aiida_crystal17.data.input_params.CryInputParamsData attribute)
(aiida_crystal17.data.kinds.KindData attribute)
(aiida_crystal17.data.symmetry.SymmetryData attribute)
default() (aiida_crystal17.common.dict_funcs.BuilderEncoder method)
defaults (aiida_crystal17.workflows.crystal_main.base.CryMainBaseWorkChain attribute)
define() (aiida_crystal17.calculations.cry_abstract.CryAbstractCalculation class method)
(aiida_crystal17.calculations.cry_basic.CryBasicCalculation class method)
(aiida_crystal17.calculations.cry_doss.CryDossCalculation class method)
(aiida_crystal17.calculations.cry_fermi.CryFermiCalculation class method)
(aiida_crystal17.calculations.cry_main.CryMainCalculation class method)
(aiida_crystal17.gulp.calculations.gulp_abstract.GulpAbstractCalculation class method)
(aiida_crystal17.gulp.calculations.gulp_fitting.GulpFittingCalculation class method)
(aiida_crystal17.gulp.calculations.gulp_optimize.GulpOptCalculation class method)
(aiida_crystal17.gulp.calculations.gulp_single.GulpSingleCalculation class method)
(aiida_crystal17.workflows.common.restart.BaseRestartWorkChain class method)
(aiida_crystal17.workflows.crystal_main.base.CryMainBaseWorkChain class method)
(aiida_crystal17.workflows.crystal_props.cry_doss.CryPropertiesWorkChain class method)
display_json() (in module aiida_crystal17.common.dict_funcs)
do_break() (aiida_crystal17.workflows.common.restart.ErrorHandlerReport property)
E
element() (aiida_crystal17.data.basis_set.BasisSetData property)
EmpiricalPotential (class in aiida_crystal17.gulp.data.potential)
entry_name (aiida_crystal17.gulp.data.potential.EmpiricalPotential attribute)
environment() (aiida_crystal17.tests.utils.AiidaTestApp property)
ErrorHandler (class in aiida_crystal17.workflows.common.restart)
ErrorHandlerReport (class in aiida_crystal17.workflows.common.restart)
exit_code() (aiida_crystal17.workflows.common.restart.ErrorHandlerReport property)
extract_data() (in module aiida_crystal17.parsers.raw.inputd12_read)
extract_final_info() (in module aiida_crystal17.parsers.raw.crystal_stdout)
extract_from_dump() (aiida_crystal17.gulp.parsers.parse_fitting.GulpFittingParser method)
F
fermi() (aiida_crystal17.calcfunctions.band_gap.BandResult property)
field_dict() (aiida_crystal17.data.kinds.KindData property)
filename() (aiida_crystal17.data.basis_set.BasisSetData property)
filter_by_species() (in module aiida_crystal17.gulp.potentials.common)
find_primitive() (in module aiida_crystal17.symmetry.symmetry)
flatten_dict() (in module aiida_crystal17.common.dict_funcs)
format_gulp_value() (in module aiida_crystal17.gulp.potentials.raw_reaxff)
format_lammps_value() (in module aiida_crystal17.gulp.potentials.raw_reaxff)
format_value() (in module aiida_crystal17.parsers.raw.inputd12_write)
frac_to_cartesian() (in module aiida_crystal17.symmetry.symmetry)
from_md5() (aiida_crystal17.data.basis_set.BasisSetData class method)
G
generate_calcinfo() (aiida_crystal17.tests.utils.AiidaTestApp static method)
generate_calcjob_node() (aiida_crystal17.tests.utils.AiidaTestApp method)
generate_context() (aiida_crystal17.tests.utils.AiidaTestApp static method)
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() (aiida_crystal17.data.basis_set.BasisSetData class method)
get_basissets_from_structure() (aiida_crystal17.data.basis_set.BasisSetData class method)
get_calc_cls() (aiida_crystal17.tests.utils.AiidaTestApp static method)
get_centering_code() (in module aiida_crystal17.parsers.raw.gui_parse)
get_content() (aiida_crystal17.gulp.parsers.raw.write_input.InputCreationBase method)
get_content_hash() (aiida_crystal17.gulp.parsers.raw.write_input.InputCreationBase method)
get_content_lines() (aiida_crystal17.gulp.parsers.raw.write_input.InputCreationBase method)
get_crystal_system_name() (in module aiida_crystal17.symmetry.symmetry)
get_crystal_type_code() (in module aiida_crystal17.parsers.raw.gui_parse)
get_crystal_type_name() (in module aiida_crystal17.parsers.raw.gui_parse)
get_cx1_computer() (in module aiida_crystal17.tests.cx1_submission_tests)
get_cx1_crystal_code() (in module aiida_crystal17.tests.cx1_submission_tests)
get_data_node() (aiida_crystal17.tests.utils.AiidaTestApp static method)
get_default_metadata() (aiida_crystal17.tests.utils.AiidaTestApp static method)
(in module aiida_crystal17.tests.utils)
get_description() (aiida_crystal17.data.symmetry.SymmetryData method)
(aiida_crystal17.gulp.data.potential.EmpiricalPotential method)
(aiida_crystal17.gulp.potentials.base.PotentialWriterAbstract class method)
(aiida_crystal17.gulp.potentials.lj.PotentialWriterLJ class method)
(aiida_crystal17.gulp.potentials.reaxff.PotentialWriterReaxff class method)
get_dict() (aiida_crystal17.data.input_params.CryInputParamsData method)
(aiida_crystal17.data.kinds.KindData method)
(aiida_crystal17.data.symmetry.SymmetryData method)
get_fitting_dict() (aiida_crystal17.gulp.data.potential.EmpiricalPotential method)
get_fitting_schema() (aiida_crystal17.gulp.potentials.base.PotentialWriterAbstract class method)
get_geometry_lines() (aiida_crystal17.gulp.parsers.raw.write_input.InputCreationBase static method)
get_hall_number_from_symmetry() (in module aiida_crystal17.symmetry.symmetry)
get_input_keywords() (aiida_crystal17.gulp.parsers.raw.write_input.InputCreationBase method)
(aiida_crystal17.gulp.parsers.raw.write_input.InputCreationOpt method)
get_input_lines() (aiida_crystal17.gulp.data.potential.EmpiricalPotential method)
get_keys() (in module aiida_crystal17.common.dict_funcs)
get_lattice_type_name() (in module aiida_crystal17.symmetry.symmetry)
get_logging_container() (in module aiida_crystal17.common.mapping)
get_or_create() (aiida_crystal17.data.basis_set.BasisSetData class method)
get_or_create_code() (aiida_crystal17.tests.utils.AiidaTestApp method)
(in module aiida_crystal17.tests.utils)
get_or_create_computer() (aiida_crystal17.tests.utils.AiidaTestApp method)
get_or_create_local_computer() (in module aiida_crystal17.tests.utils)
get_other_option_lines() (aiida_crystal17.gulp.parsers.raw.write_input.InputCreationBase method)
(aiida_crystal17.gulp.parsers.raw.write_input.InputCreationOpt method)
get_path_to_executable() (in module aiida_crystal17.tests.utils)
get_potential_dict() (aiida_crystal17.gulp.data.potential.EmpiricalPotential method)
get_pressure() (in module aiida_crystal17.gulp.unit_styles)
get_retrieve_list() (aiida_crystal17.gulp.calculations.gulp_abstract.GulpAbstractCalculation method)
(aiida_crystal17.gulp.calculations.gulp_optimize.GulpOptCalculation method)
get_schema() (aiida_crystal17.gulp.potentials.base.PotentialWriterAbstract class method)
(aiida_crystal17.gulp.potentials.reaxff.PotentialWriterReaxff class method)
get_style_map() (in module aiida_crystal17.gulp.unit_styles)
get_test_structure() (in module aiida_crystal17.tests)
get_test_structure_and_symm() (in module aiida_crystal17.tests)
get_units_dict() (in module aiida_crystal17.gulp.unit_styles)
gui_file_read() (in module aiida_crystal17.parsers.raw.gui_parse)
gui_file_write() (in module aiida_crystal17.parsers.raw.gui_parse)
GulpAbstractCalculation (class in aiida_crystal17.gulp.calculations.gulp_abstract)
GulpFittingCalculation (class in aiida_crystal17.gulp.calculations.gulp_fitting)
GulpFittingParser (class in aiida_crystal17.gulp.parsers.parse_fitting)
GulpOptCalculation (class in aiida_crystal17.gulp.calculations.gulp_optimize)
GulpOptParser (class in aiida_crystal17.gulp.parsers.parse_opt)
GulpSingleCalculation (class in aiida_crystal17.gulp.calculations.gulp_single)
GulpSingleParser (class in aiida_crystal17.gulp.parsers.parse_single)
H
hall_number() (aiida_crystal17.data.symmetry.SymmetryData property)
has_fitting_flags() (aiida_crystal17.gulp.data.potential.EmpiricalPotential property)
I
immigrate_existing() (in module aiida_crystal17.immigration.create_calcjob)
initial_parse() (in module aiida_crystal17.parsers.raw.crystal_stdout)
input_lines_md5() (aiida_crystal17.gulp.data.potential.EmpiricalPotential property)
InputCreationBase (class in aiida_crystal17.gulp.parsers.raw.write_input)
InputCreationOpt (class in aiida_crystal17.gulp.parsers.raw.write_input)
InputCreationSingle (class in aiida_crystal17.gulp.parsers.raw.write_input)
inspect_calculation() (aiida_crystal17.workflows.common.restart.BaseRestartWorkChain method)
is_handled() (aiida_crystal17.workflows.common.restart.ErrorHandlerReport property)
K
kind_dict() (aiida_crystal17.data.kinds.KindData property)
KindData (class in aiida_crystal17.data.kinds)
L
left_edge() (aiida_crystal17.calcfunctions.band_gap.BandResult property)
link_output_results (aiida_crystal17.calculations.cry_abstract.CryAbstractCalculation attribute)
(aiida_crystal17.gulp.calculations.gulp_abstract.GulpAbstractCalculation attribute)
link_output_structure (aiida_crystal17.calculations.cry_abstract.CryAbstractCalculation attribute)
(aiida_crystal17.gulp.calculations.gulp_abstract.GulpAbstractCalculation attribute)
link_output_symmetry (aiida_crystal17.calculations.cry_abstract.CryAbstractCalculation attribute)
list_pair_styles() (aiida_crystal17.gulp.data.potential.EmpiricalPotential class method)
load_instance_state() (aiida_crystal17.workflows.common.restart.BaseRestartWorkChain method)
load_pair_style() (aiida_crystal17.gulp.data.potential.EmpiricalPotential class method)
load_schema() (in module aiida_crystal17.validation)
load_validator() (in module aiida_crystal17.validation)
M
main() (in module aiida_crystal17.tests.mock_crystal17)
(in module aiida_crystal17.tests.mock_gulp)
(in module aiida_crystal17.tests.mock_properties17)
map_nested_dicts() (in module aiida_crystal17.common.dict_funcs)
md5_from_string() (in module aiida_crystal17.data.basis_set)
md5sum() (aiida_crystal17.data.basis_set.BasisSetData property)
metadata() (aiida_crystal17.data.basis_set.BasisSetData property)
method() (aiida_crystal17.workflows.common.restart.ErrorHandler property)
N
next_lineno() (aiida_crystal17.parsers.raw.crystal_stdout.ParsedSection property)
non_terminating_error() (aiida_crystal17.parsers.raw.crystal_stdout.ParsedSection property)
non_zero_fermi() (aiida_crystal17.calcfunctions.band_gap.BandResult property)
num_symops() (aiida_crystal17.data.symmetry.SymmetryData property)
number_flagged() (aiida_crystal17.gulp.potentials.base.PotentialContent property)
number_of_flags() (aiida_crystal17.gulp.potentials.base.PotentialContent property)
number_of_variables() (aiida_crystal17.gulp.data.potential.EmpiricalPotential property)
O
on_terminated() (aiida_crystal17.workflows.common.restart.BaseRestartWorkChain method)
(aiida_crystal17.workflows.crystal_props.cry_doss.CryPropertiesWorkChain method)
open() (aiida_crystal17.data.basis_set.BasisSetData method)
operation_cart_to_frac() (in module aiida_crystal17.symmetry.symmetry)
operation_frac_to_cart() (in module aiida_crystal17.symmetry.symmetry)
operation_to_affine() (in module aiida_crystal17.symmetry.symmetry)
operations_cart_to_frac() (in module aiida_crystal17.symmetry.symmetry)
operations_frac_to_cart() (in module aiida_crystal17.symmetry.symmetry)
OutputNodes (class in aiida_crystal17.parsers.raw.main_out)
P
pair_style() (aiida_crystal17.gulp.data.potential.EmpiricalPotential property)
parse() (aiida_crystal17.gulp.parsers.parse_fitting.GulpFittingParser method)
(aiida_crystal17.gulp.parsers.parse_opt.GulpOptParser method)
(aiida_crystal17.gulp.parsers.parse_single.GulpSingleParser method)
(aiida_crystal17.parsers.cry_doss.CryDossParser method)
(aiida_crystal17.parsers.cry_fermi.CryFermiParser method)
(aiida_crystal17.parsers.cry_main.CryMainParser method)
parse_band_gaps() (in module aiida_crystal17.parsers.raw.crystal_stdout)
parse_basis() (in module aiida_crystal17.data.basis_set)
parse_calculation_header() (in module aiida_crystal17.parsers.raw.crystal_stdout)
parse_calculation_setup() (in module aiida_crystal17.parsers.raw.crystal_stdout)
parse_crystal_fort25() (in module aiida_crystal17.parsers.raw.crystal_fort25)
parse_crystal_fort25_aiida() (in module aiida_crystal17.parsers.raw.crystal_fort25)
parse_file() (in module aiida_crystal17.gulp.parsers.raw.parse_output_fit)
(in module aiida_crystal17.gulp.parsers.raw.parse_output_std)
parse_final_geometry() (in module aiida_crystal17.parsers.raw.crystal_stdout)
parse_from_node() (aiida_crystal17.tests.utils.AiidaTestApp static method)
(in module aiida_crystal17.tests.utils)
parse_geometry_input() (in module aiida_crystal17.parsers.raw.crystal_stdout)
parse_geometry_section() (in module aiida_crystal17.parsers.raw.crystal_stdout)
parse_main_out() (in module aiida_crystal17.parsers.raw.main_out)
parse_mulliken_analysis() (in module aiida_crystal17.parsers.raw.crystal_stdout)
parse_optimisation() (in module aiida_crystal17.parsers.raw.crystal_stdout)
parse_pbs_stderr() (in module aiida_crystal17.parsers.raw.pbs)
parse_pre_header() (in module aiida_crystal17.parsers.raw.crystal_stdout)
parse_scf_final_energy() (in module aiida_crystal17.parsers.raw.crystal_stdout)
parse_scf_section() (in module aiida_crystal17.parsers.raw.crystal_stdout)
parse_section() (in module aiida_crystal17.parsers.raw.crystal_stdout)
parse_stdout() (aiida_crystal17.parsers.cry_main.CryMainParser method)
parse_symmetry_section() (in module aiida_crystal17.parsers.raw.crystal_stdout)
parse_temporary_folder() (aiida_crystal17.parsers.cry_main.CryMainParser method)
ParsedSection (class in aiida_crystal17.parsers.raw.crystal_stdout)
parser_error() (aiida_crystal17.parsers.raw.crystal_stdout.ParsedSection property)
ParserResult (class in aiida_crystal17.parsers.raw.main_out)
populate_builder() (in module aiida_crystal17.immigration.create_inputs)
potential_validator() (in module aiida_crystal17.gulp.calculations.gulp_abstract)
PotentialContent (class in aiida_crystal17.gulp.potentials.base)
PotentialWriterAbstract (class in aiida_crystal17.gulp.potentials.base)
PotentialWriterLJ (class in aiida_crystal17.gulp.potentials.lj)
PotentialWriterReaxff (class in aiida_crystal17.gulp.potentials.reaxff)
prepare_and_validate_inputs() (aiida_crystal17.data.basis_set.BasisSetData class method)
prepare_calculation() (aiida_crystal17.workflows.crystal_main.base.CryMainBaseWorkChain method)
prepare_for_spglib() (in module aiida_crystal17.symmetry.symmetry)
prepare_for_submission() (aiida_crystal17.calculations.cry_basic.CryBasicCalculation method)
(aiida_crystal17.calculations.cry_doss.CryDossCalculation method)
(aiida_crystal17.calculations.cry_fermi.CryFermiCalculation method)
(aiida_crystal17.calculations.cry_main.CryMainCalculation method)
(aiida_crystal17.gulp.calculations.gulp_abstract.GulpAbstractCalculation method)
(aiida_crystal17.gulp.calculations.gulp_fitting.GulpFittingCalculation method)
prepare_process_inputs() (in module aiida_crystal17.common.mapping)
print_structure() (in module aiida_crystal17.symmetry.symmetry)
priority() (aiida_crystal17.workflows.common.restart.ErrorHandler property)
R
read_atom_section() (aiida_crystal17.gulp.potentials.base.PotentialWriterAbstract static method)
read_crystal_stdout() (in module aiida_crystal17.parsers.raw.crystal_stdout)
read_doss_contents() (in module aiida_crystal17.parsers.raw.doss_input)
read_energy_components() (in module aiida_crystal17.gulp.parsers.raw.parse_output_common)
read_exising() (aiida_crystal17.gulp.potentials.base.PotentialWriterAbstract method)
(aiida_crystal17.gulp.potentials.lj.PotentialWriterLJ method)
read_gulp_table() (in module aiida_crystal17.gulp.parsers.raw.parse_output_common)
read_lammps_format() (in module aiida_crystal17.gulp.potentials.raw_reaxff)
read_newk_content() (in module aiida_crystal17.parsers.raw.newk_output)
read_reaxff_econtribs() (in module aiida_crystal17.gulp.parsers.raw.parse_output_common)
recursive_round() (in module aiida_crystal17.common.dict_funcs)
register_error_handler() (in module aiida_crystal17.workflows.common.restart)
report_error_handled() (aiida_crystal17.workflows.crystal_main.base.CryMainBaseWorkChain method)
reset_kind_names() (in module aiida_crystal17.symmetry.symmetry)
results() (aiida_crystal17.parsers.raw.main_out.OutputNodes property)
(aiida_crystal17.workflows.common.restart.BaseRestartWorkChain method)
right_edge() (aiida_crystal17.calcfunctions.band_gap.BandResult property)
run_calculation() (aiida_crystal17.workflows.common.restart.BaseRestartWorkChain method)
S
sandbox_folder() (aiida_crystal17.tests.utils.AiidaTestApp method)
sanitize_calc_info() (in module aiida_crystal17.tests.utils)
set_data() (aiida_crystal17.data.input_params.CryInputParamsData method)
(aiida_crystal17.data.kinds.KindData method)
(aiida_crystal17.data.symmetry.SymmetryData method)
(aiida_crystal17.gulp.data.potential.EmpiricalPotential method)
set_file() (aiida_crystal17.data.basis_set.BasisSetData method)
settings_schema (aiida_crystal17.gulp.calculations.gulp_fitting.GulpFittingCalculation attribute)
setup() (aiida_crystal17.workflows.common.restart.BaseRestartWorkChain method)
(aiida_crystal17.workflows.crystal_main.base.CryMainBaseWorkChain method)
should_run_calculation() (aiida_crystal17.workflows.common.restart.BaseRestartWorkChain method)
spacegroup_info() (aiida_crystal17.data.symmetry.SymmetryData property)
species() (aiida_crystal17.gulp.data.potential.EmpiricalPotential property)
split_numbers() (in module aiida_crystal17.common.parsing)
standardize_cell() (in module aiida_crystal17.symmetry.symmetry)
store() (aiida_crystal17.data.basis_set.BasisSetData method)
structure() (aiida_crystal17.parsers.raw.main_out.OutputNodes property)
structure_info() (in module aiida_crystal17.symmetry.symmetry)
structure_to_dict() (in module aiida_crystal17.symmetry.symmetry)
structure_to_symmetry() (in module aiida_crystal17.parsers.raw.gui_parse)
submit_doss_calculation() (aiida_crystal17.workflows.crystal_props.cry_doss.CryPropertiesWorkChain method)
submit_nio_afm_fullopt() (in module aiida_crystal17.tests.cx1_submission_tests)
submit_scf_calculation() (aiida_crystal17.workflows.crystal_props.cry_doss.CryPropertiesWorkChain method)
symmetry() (aiida_crystal17.parsers.raw.main_out.OutputNodes property)
SymmetryData (class in aiida_crystal17.data.symmetry)
T
test_basic() (in module aiida_crystal17.tests.test_data.test_kinds)
test_basis_show() (in module aiida_crystal17.tests.test_cmndline.test_cmnds)
test_basis_upload() (in module aiida_crystal17.tests.test_cmndline.test_cmnds)
test_create_builder() (in module aiida_crystal17.tests.test_immigration.test_immigrate)
test_create_doss_content() (in module aiida_crystal17.tests.test_parsers.test_raw.test_crystal_fort25)
test_entry_point() (in module aiida_crystal17.tests.test_data.test_kinds)
test_full_mgo_opt() (in module aiida_crystal17.tests.test_immigration.test_immigrate)
test_full_nio_afm() (in module aiida_crystal17.tests.test_immigration.test_immigrate)
test_init_prop_steps() (in module aiida_crystal17.tests.test_workflows.test_crystal_props)
test_input_full() (in module aiida_crystal17.tests.test_parsers.test_raw.test_inputd12_write)
test_input_with_atom_props() (in module aiida_crystal17.tests.test_parsers.test_raw.test_inputd12_write)
test_is_as_list() (in module aiida_crystal17.tests.test_parsers.test_raw.test_inputd12_write)
test_read_crystal_fort25() (in module aiida_crystal17.tests.test_parsers.test_raw.test_crystal_fort25)
test_read_doss_contents() (in module aiida_crystal17.tests.test_parsers.test_raw.test_crystal_fort25)
test_read_newk_out_file() (in module aiida_crystal17.tests.test_parsers.test_raw.test_crystal_fermi)
test_run_prop_mgo_no_scf() (in module aiida_crystal17.tests.test_workflows.test_crystal_props)
test_run_prop_mgo_with_scf() (in module aiida_crystal17.tests.test_workflows.test_crystal_props)
test_symmetry_show() (in module aiida_crystal17.tests.test_cmndline.test_cmnds)
U
UnexpectedCalculationFailure
unflatten_dict() (in module aiida_crystal17.common.dict_funcs)
update_mapping() (in module aiida_crystal17.common.mapping)
upload_basisset_family() (aiida_crystal17.data.basis_set.BasisSetData class method)
V
validate_1d_geometry() (in module aiida_crystal17.gulp.parsers.raw.write_geometry)
validate_against_schema() (in module aiida_crystal17.validation)
validate_basis_sets() (aiida_crystal17.workflows.crystal_main.base.CryMainBaseWorkChain method)
validate_basis_string() (in module aiida_crystal17.data.basis_set)
validate_parameters() (aiida_crystal17.data.input_params.CryInputParamsData class method)
(aiida_crystal17.gulp.parsers.raw.write_input.InputCreationBase method)
(aiida_crystal17.gulp.parsers.raw.write_input.InputCreationOpt method)
(aiida_crystal17.workflows.crystal_main.base.CryMainBaseWorkChain method)
validate_potential() (aiida_crystal17.gulp.calculations.gulp_fitting.GulpFittingCalculation class method)
validate_resources() (aiida_crystal17.workflows.crystal_main.base.CryMainBaseWorkChain method)
validate_settings() (aiida_crystal17.gulp.calculations.gulp_fitting.GulpFittingCalculation class method)
W
work_directory() (aiida_crystal17.tests.utils.AiidaTestApp property)
wrap_bare_dict_inputs() (in module aiida_crystal17.common.mapping)
write_content() (aiida_crystal17.gulp.parsers.raw.write_input.InputCreationBase method)
write_gulp_format() (in module aiida_crystal17.gulp.potentials.raw_reaxff)
write_input() (in module aiida_crystal17.parsers.raw.inputd12_write)
write_lammps_format() (in module aiida_crystal17.gulp.potentials.raw_reaxff)
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