API Documentation¶
Subpackages¶
- minushalf.commands package
- Submodules
- minushalf.commands.band_character module
- minushalf.commands.band_gap module
- minushalf.commands.cbm_character module
- minushalf.commands.correct_potfile module
- minushalf.commands.create_input module
- minushalf.commands.execute module
- minushalf.commands.fractional_occupation module
- minushalf.commands.run_atomic_program module
- minushalf.commands.vbm_character module
- Module contents
- minushalf.corrections package
- minushalf.data package
- Submodules
- minushalf.data.calculation_code module
- minushalf.data.constants module
- minushalf.data.correction_code module
- minushalf.data.electronic_distribution module
ElectronicDistributionElectronicDistribution.AcElectronicDistribution.AgElectronicDistribution.AlElectronicDistribution.AmElectronicDistribution.ArElectronicDistribution.AsElectronicDistribution.AtElectronicDistribution.AuElectronicDistribution.BElectronicDistribution.BaElectronicDistribution.BeElectronicDistribution.BiElectronicDistribution.BkElectronicDistribution.BrElectronicDistribution.CElectronicDistribution.CaElectronicDistribution.CdElectronicDistribution.CeElectronicDistribution.CfElectronicDistribution.ClElectronicDistribution.CmElectronicDistribution.CoElectronicDistribution.CrElectronicDistribution.CsElectronicDistribution.CuElectronicDistribution.DyElectronicDistribution.ErElectronicDistribution.EsElectronicDistribution.EuElectronicDistribution.FElectronicDistribution.FeElectronicDistribution.FmElectronicDistribution.FrElectronicDistribution.GaElectronicDistribution.GdElectronicDistribution.GeElectronicDistribution.HElectronicDistribution.HeElectronicDistribution.HfElectronicDistribution.HgElectronicDistribution.HoElectronicDistribution.IElectronicDistribution.InElectronicDistribution.IrElectronicDistribution.KElectronicDistribution.KrElectronicDistribution.LaElectronicDistribution.LiElectronicDistribution.LrElectronicDistribution.LuElectronicDistribution.MdElectronicDistribution.MgElectronicDistribution.MnElectronicDistribution.MoElectronicDistribution.NElectronicDistribution.NaElectronicDistribution.NbElectronicDistribution.NdElectronicDistribution.NeElectronicDistribution.NiElectronicDistribution.NoElectronicDistribution.NpElectronicDistribution.OElectronicDistribution.OsElectronicDistribution.PElectronicDistribution.PaElectronicDistribution.PbElectronicDistribution.PdElectronicDistribution.PmElectronicDistribution.PoElectronicDistribution.PrElectronicDistribution.PtElectronicDistribution.PuElectronicDistribution.RaElectronicDistribution.RbElectronicDistribution.ReElectronicDistribution.RhElectronicDistribution.RnElectronicDistribution.RuElectronicDistribution.SElectronicDistribution.SbElectronicDistribution.ScElectronicDistribution.SeElectronicDistribution.SiElectronicDistribution.SmElectronicDistribution.SnElectronicDistribution.SrElectronicDistribution.TaElectronicDistribution.TbElectronicDistribution.TcElectronicDistribution.ThElectronicDistribution.TiElectronicDistribution.TlElectronicDistribution.TmElectronicDistribution.UElectronicDistribution.VElectronicDistribution.WElectronicDistribution.XeElectronicDistribution.YElectronicDistribution.YbElectronicDistribution.ZnElectronicDistribution.Zr
- minushalf.data.exchange_correlation module
- minushalf.data.minushalf_yaml_default_configuration module
AtomicProgramDefaultParamsCorrectionDefaultParamsCorrectionDefaultParams.amplitudeCorrectionDefaultParams.conduction_cut_guessCorrectionDefaultParams.correction_codeCorrectionDefaultParams.fractional_conduction_tresholdCorrectionDefaultParams.fractional_valence_tresholdCorrectionDefaultParams.inplaceCorrectionDefaultParams.overwrite_cbmCorrectionDefaultParams.overwrite_vbmCorrectionDefaultParams.potfiles_folderCorrectionDefaultParams.to_dict()CorrectionDefaultParams.to_list()CorrectionDefaultParams.toleranceCorrectionDefaultParams.valence_cut_guess
MinushalfParamsVaspDefaultParams
- minushalf.data.orbital module
- minushalf.data.periodic_table module
PeriodicTablePeriodicTable.AcPeriodicTable.AgPeriodicTable.AlPeriodicTable.AmPeriodicTable.ArPeriodicTable.AsPeriodicTable.AtPeriodicTable.AuPeriodicTable.BPeriodicTable.BaPeriodicTable.BePeriodicTable.BhPeriodicTable.BiPeriodicTable.BkPeriodicTable.BrPeriodicTable.CPeriodicTable.CaPeriodicTable.CdPeriodicTable.CePeriodicTable.CfPeriodicTable.ClPeriodicTable.CmPeriodicTable.CnPeriodicTable.CoPeriodicTable.CrPeriodicTable.CsPeriodicTable.CuPeriodicTable.DbPeriodicTable.DsPeriodicTable.DyPeriodicTable.ErPeriodicTable.EsPeriodicTable.EuPeriodicTable.FPeriodicTable.FePeriodicTable.FlPeriodicTable.FmPeriodicTable.FrPeriodicTable.GaPeriodicTable.GdPeriodicTable.GePeriodicTable.HPeriodicTable.HePeriodicTable.HfPeriodicTable.HgPeriodicTable.HoPeriodicTable.HsPeriodicTable.IPeriodicTable.InPeriodicTable.IrPeriodicTable.KPeriodicTable.KrPeriodicTable.LaPeriodicTable.LiPeriodicTable.LrPeriodicTable.LuPeriodicTable.LvPeriodicTable.McPeriodicTable.MdPeriodicTable.MgPeriodicTable.MnPeriodicTable.MoPeriodicTable.MtPeriodicTable.NPeriodicTable.NaPeriodicTable.NbPeriodicTable.NdPeriodicTable.NePeriodicTable.NhPeriodicTable.NiPeriodicTable.NoPeriodicTable.NpPeriodicTable.OPeriodicTable.OgPeriodicTable.OsPeriodicTable.PPeriodicTable.PaPeriodicTable.PbPeriodicTable.PdPeriodicTable.PmPeriodicTable.PoPeriodicTable.PrPeriodicTable.PtPeriodicTable.PuPeriodicTable.RaPeriodicTable.RbPeriodicTable.RePeriodicTable.RfPeriodicTable.RgPeriodicTable.RhPeriodicTable.RnPeriodicTable.RuPeriodicTable.SPeriodicTable.SbPeriodicTable.ScPeriodicTable.SePeriodicTable.SgPeriodicTable.SiPeriodicTable.SmPeriodicTable.SnPeriodicTable.SrPeriodicTable.TaPeriodicTable.TbPeriodicTable.TcPeriodicTable.TePeriodicTable.ThPeriodicTable.TiPeriodicTable.TlPeriodicTable.TmPeriodicTable.TsPeriodicTable.UPeriodicTable.VPeriodicTable.WPeriodicTable.XePeriodicTable.YPeriodicTable.YbPeriodicTable.ZnPeriodicTable.Zr
- minushalf.data.softwares module
- Module contents
- minushalf.interfaces package
- Submodules
- minushalf.interfaces.band_projection_file module
- minushalf.interfaces.correction module
- minushalf.interfaces.potential_file module
- minushalf.interfaces.runner module
- minushalf.interfaces.software_abstract_factory module
SoftwaresAbstractFactorySoftwaresAbstractFactory.get_atoms_map()SoftwaresAbstractFactory.get_band_projection_class()SoftwaresAbstractFactory.get_eigenvalues()SoftwaresAbstractFactory.get_fermi_energy()SoftwaresAbstractFactory.get_nearest_neighbor_distance()SoftwaresAbstractFactory.get_number_of_bands()SoftwaresAbstractFactory.get_number_of_equal_neighbors()SoftwaresAbstractFactory.get_number_of_kpoints()SoftwaresAbstractFactory.get_potential_class()SoftwaresAbstractFactory.get_runner()
- Module contents
- minushalf.softwares package
- minushalf.utils package
- Submodules
- minushalf.utils.atomic_potential module
- minushalf.utils.band_structure module
- minushalf.utils.check_file_exists module
- minushalf.utils.cli_messages module
- minushalf.utils.correct_potential_fourier_transform module
- minushalf.utils.cut_initial_guess module
- minushalf.utils.drop_comments module
- minushalf.utils.fractionary_correction_indexes module
- minushalf.utils.get_correction_params module
- minushalf.utils.negative_band_gap module
- minushalf.utils.parse_cut module
- minushalf.utils.parse_valence_orbital_line module
- minushalf.utils.projection_to_df module
- minushalf.utils.simple_correction_indexes module
- minushalf.utils.trimming_function module
- Module contents
- minushalf.io package
- Submodules
- minushalf.io.atomic_program module
- minushalf.io.correction module
- minushalf.io.input_file module
- minushalf.io.make_minushalf_results module
- minushalf.io.minushalf_yaml module
MinushalfYamlMinushalfYaml.from_file()MinushalfYaml.get_amplitude()MinushalfYaml.get_atomic_program_params()MinushalfYaml.get_calculation_code()MinushalfYaml.get_cbm_characters()MinushalfYaml.get_command()MinushalfYaml.get_conduction_cut_initial_guess()MinushalfYaml.get_correction_code()MinushalfYaml.get_correction_params()MinushalfYaml.get_divide_character()MinushalfYaml.get_exchange_corr_code()MinushalfYaml.get_inplace()MinushalfYaml.get_max_iterations()MinushalfYaml.get_overwrite_cbm()MinushalfYaml.get_overwrite_vbm()MinushalfYaml.get_potential_folder()MinushalfYaml.get_software_configurations_params()MinushalfYaml.get_software_name()MinushalfYaml.get_tolerance()MinushalfYaml.get_valence_cut_initial_guess()MinushalfYaml.get_vbm_characters()
- minushalf.io.software_configurations module
- minushalf.io.vtotal module
- Module contents
Submodules¶
minushalf.minushalf module¶
Definition of the minushalf CLI
Module contents¶
Init file for minushalf