ase2sprkkr
- ase2sprkkr
- ase
- asr
- asr
- bader
- bandstructure
- berry
- borncharges
- bse
- calculators
- chc
- _permutecontain
- append_references
- calculate_intermediates
- chcut_plot
- convex_hull
- convex_hull_planes
- filrefs
- get_coords
- get_hof
- gscheck
- is_collinear
- is_independent
- mgs
- mgsls
- mu_adjustment
- orthogonalize
- projuv
- read_structure
- refs2ims
- results2ref
- row2ref
- tuplespermuted
- webpanel
- ConvexHullReference
- Hyperplane
- Intermediate
- LeanIntermediate
- Line
- Reference
- Result
- ase2sprkkr.asr.chc.CHCError
- convex_hull
- core
- database
- defectformation
- deformationpotentials
- dimensionality
- dos
- emasses
- calculate_bs_along_emass_vecs
- check_soc
- convert_key_to_tuple
- create_columns_fnames
- custom_table
- em
- embands
- evalmodel
- fit
- get_2nd_order_extremum
- get_3rd_order_extremum
- get_bt_ks
- get_emass_dict_from_row
- get_extremum_type
- get_gapskn
- get_name
- get_range
- get_vb_cb_indices
- kptsinsphere
- make_the_plots
- model
- nonsc_sphere
- preliminary_refine
- set_default
- unpack_masses
- webpanel
- wideMAE
- Result
- ase2sprkkr.asr.emasses.NoGapError
- exchange
- fere
- count
- create_corrected_db
- elements_from_refs
- formulas_eq
- get_dE_alpha
- get_hof
- load_data
- minimize_error
- multiply_formula
- only
- parse_reactions
- parse_refs
- safe_get
- select
- single
- unique
- where
- ase2sprkkr.asr.fere.DBAlreadyExistsError
- ase2sprkkr.asr.fere.MaterialNotFoundError
- ase2sprkkr.asr.fere.ParseError
- fermisurface
- formalpolarization
- gs
- gw
- hse
- infraredpolarizability
- magnetic_anisotropy
- magstate
- pdos
- phonons
- phonopy
- piezoelectrictensor
- plasmafrequency
- polarizability
- projected_bandstructure
- push
- raman
- relax
- setinfo
- setup
- stiffness
- structureinfo
- test
- acceptance
- conftest
- fixtures
- materials
- mocks
- test_bandstructure
- test_berry
- test_borncharges
- test_bse
- test_cli
- test_convex_hull
- test_core
- test_core_material
- test_core_results
- test_database_duplicates
- test_database_fromtree
- test_database_rmsd
- test_database_totree
- test_dimensionality
- test_emasses
- test_fixtures
- test_formalpolarization
- test_gs
- test_gw
- test_hse
- test_pdos
- test_phonons
- test_phonopy
- test_piezoelectrictensor
- test_plasmafrequency
- test_polarizability
- test_projected_bandstructure
- test_raman
- test_relax
- test_setinfo
- test_setup_decorate
- test_setup_displacements
- test_setup_magnetize
- test_setup_materials
- test_setup_scanparams
- test_setup_strains
- test_setup_symmetrize
- test_stiffness
- utils
- workflow
- bindings
- common
- alternative_types
- backward_compatibility
- configuration
- configuration_containers
- configuration_definitions
- container_definitions
- debug
- decorators
- directory
- doc
- formats
- generated_configuration_definitions
- grammar
- grammar_types
- init_tests
- lazy_string
- misc
- no_output
- options
- parsing_results
- process_output_reader
- repeated_configuration_containers
- section_adaptors
- subprocess
- test
- tools
- unique_values
- value_definitions
- warnings
- yaml
- configuration
- examples
- input_parameters
- output_files
- outputs
- physics
- potentials
- custom_potential_section
- definitions
- potential_definitions
- potential_sections
- potentials
- test
- alternative_types
- backward_compatibility
- configuration
- debug
- decorators
- directory
- doc
- formats
- grammar
- grammar_types
- init_tests
- lazy_string
- misc
- no_output
- parsing_results
- process_output_reader
- subprocess
- test
- tools
- unique_values
- warnings
- yaml
- test_2D
- test_custom_section
- test_occupancy
- test_potential
- test_structure
- sprkkr
- atomic_types
- atoms_region
- build
- calculator
- configuration
- io_data
- moments
- occupations
- radial
- radial_meshes
- reference_systems
- sites
- spacegroup_info
- sprkkr_atoms
- sprkkr_grammar_types
- structure
- sysfile
- test
- init_tests
- test_arpes
- test_build
- test_calculator
- test_occupation
- test_sites
- test_spacegroup_info
- test_sprkkr_atoms
- test_sysfile
- alternative_types
- backward_compatibility
- configuration
- debug
- decorators
- directory
- doc
- formats
- grammar
- grammar_types
- lazy_string
- misc
- no_output
- parsing_results
- process_output_reader
- subprocess
- test
- tools
- unique_values
- warnings
- yaml
- tools
- version
- visualise