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nomad-meta-info
Commit f459e98b authored by Mohamed, Fawzi Roberto (fawzi)'s avatar Mohamed, Fawzi Roberto (fawzi)
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meta_info/meta_dictionary/atomic_data.meta_dictionary.json
View file @ f459e98b
......@@ -352,7 +352,7 @@
"meta_units":"",
"shortname":"index_d"
},{
"meta_name":"atomic_reference_DOI",
"meta_name":"atomic_reference_doi",
"meta_type":"type-value",
"meta_description":[
"Reference for associated atomic property ",
......
meta_info/meta_dictionary/castep.meta_dictionary.json
View file @ f459e98b
......@@ -249,7 +249,7 @@
"meta_name":"x_castep_correction_energy",
"meta_type":"type-value",
"meta_description":"correlation energy",
"meta_parent_section":"x_castep_section_DFT_SEDC",
"meta_parent_section":"x_castep_section_dft_sedc",
"meta_data_type":"float",
"meta_repeats":true
},{
......@@ -270,7 +270,7 @@
"meta_name":"x_castep_de_atom",
"meta_type":"type-value",
"meta_description":"dE/atom",
"meta_parent_section":"x_castep_section_DFT_SEDC",
"meta_parent_section":"x_castep_section_dft_sedc",
"meta_data_type":"float",
"meta_repeats":true
},{
......@@ -289,26 +289,26 @@
"meta_name":"x_castep_dfmax_atom",
"meta_type":"type-value",
"meta_description":"dfmax/atom",
"meta_parent_section":"x_castep_section_DFT_SEDC",
"meta_parent_section":"x_castep_section_dft_sedc",
"meta_data_type":"float",
"meta_repeats":true
},{
"meta_name":"x_castep_DFPT_solver_method",
"meta_name":"x_castep_dfpt_solver_method",
"meta_type":"type-value",
"meta_description":"Phonon DFPT solver method",
"meta_parent_section":"x_castep_section_phonons",
"meta_data_type":"string"
},{
"meta_name":"x_castep_disp_corrected_energy_total_T0",
"meta_name":"x_castep_disp_corrected_energy_total_t0",
"meta_type":"type-value",
"meta_description":"dispersion corrected zero point",
"meta_parent_section":"x_castep_section_DFT_SEDC",
"meta_parent_section":"x_castep_section_dft_sedc",
"meta_data_type":"float"
},{
"meta_name":"x_castep_disp_method_name",
"meta_type":"type-value",
"meta_description":"Name type",
"meta_parent_section":"x_castep_section_van_der_Waals_parameters",
"meta_parent_section":"x_castep_section_van_der_waals_parameters",
"meta_data_type":"string"
},{
"meta_name":"x_castep_elec_methd",
......@@ -350,7 +350,7 @@
"meta_name":"x_castep_frame_energy_free",
"meta_type":"type-value",
"meta_description":"energy_free",
"meta_parent_section":"x_castep_section_SCF_iteration_frame",
"meta_parent_section":"x_castep_section_scf_iteration_frame",
"meta_data_type":"float"
},{
"meta_name":"x_castep_frame_energy_tolerance",
......@@ -359,10 +359,10 @@
"meta_parent_section":"section_sampling_method",
"meta_data_type":"float"
},{
"meta_name":"x_castep_frame_energy_total_T0",
"meta_name":"x_castep_frame_energy_total_t0",
"meta_type":"type-value",
"meta_description":"energy_free_corrected_for_finite_basis",
"meta_parent_section":"x_castep_section_SCF_iteration_frame",
"meta_parent_section":"x_castep_section_scf_iteration_frame",
"meta_data_type":"float"
},{
"meta_name":"x_castep_frame_pressure",
......@@ -374,7 +374,7 @@
"meta_name":"x_castep_frame_time",
"meta_type":"type-value",
"meta_description":"CASTEP_store_t_md_frame",
"meta_parent_section":"x_castep_section_SCF_iteration_frame",
"meta_parent_section":"x_castep_section_scf_iteration_frame",
"meta_data_type":"float"
},{
"meta_name":"x_castep_frame_time_0",
......@@ -386,7 +386,7 @@
"meta_name":"x_castep_frame_time_scf_iteration_wall_end",
"meta_type":"type-value",
"meta_description":"energy_frame_wall_end_time",
"meta_parent_section":"x_castep_section_SCF_iteration_frame",
"meta_parent_section":"x_castep_section_scf_iteration_frame",
"meta_data_type":"string"
},{
"meta_name":"x_castep_frequency",
......@@ -719,40 +719,40 @@
"meta_dimension_symbolic":"number_of_atoms"
}]
},{
"meta_name":"x_castep_Parameter_d",
"meta_name":"x_castep_parameter_d",
"meta_type":"type-value",
"meta_description":"Parameter for dispersion method G06",
"meta_parent_section":"x_castep_section_van_der_Waals_parameters",
"meta_parent_section":"x_castep_section_van_der_waals_parameters",
"meta_data_type":"float"
},{
"meta_name":"x_castep_Parameter_LAMBDA",
"meta_name":"x_castep_parameter_lambda",
"meta_type":"type-value",
"meta_description":"Parameter for dispersion method OBS",
"meta_parent_section":"x_castep_section_van_der_Waals_parameters",
"meta_parent_section":"x_castep_section_van_der_waals_parameters",
"meta_data_type":"float"
},{
"meta_name":"x_castep_Parameter_n",
"meta_name":"x_castep_parameter_n",
"meta_type":"type-value",
"meta_description":"Parameter for dispersion method OBS",
"meta_parent_section":"x_castep_section_van_der_Waals_parameters",
"meta_parent_section":"x_castep_section_van_der_waals_parameters",
"meta_data_type":"float"
},{
"meta_name":"x_castep_Parameter_s6",
"meta_name":"x_castep_parameter_s6",
"meta_type":"type-value",
"meta_description":"Parameter for dispersion method G06",
"meta_parent_section":"x_castep_section_van_der_Waals_parameters",
"meta_parent_section":"x_castep_section_van_der_waals_parameters",
"meta_data_type":"float"
},{
"meta_name":"x_castep_Parameter_sR",
"meta_name":"x_castep_parameter_sr",
"meta_type":"type-value",
"meta_description":"Parameter for dispersion method TS",
"meta_parent_section":"x_castep_section_van_der_Waals_parameters",
"meta_parent_section":"x_castep_section_van_der_waals_parameters",
"meta_data_type":"float"
},{
"meta_name":"x_castep_PBC_image_inter_corr",
"meta_name":"x_castep_pbc_image_inter_corr",
"meta_type":"type-value",
"meta_description":"PBC image interaction corr.",
"meta_parent_section":"x_castep_section_DFT_SEDC",
"meta_parent_section":"x_castep_section_dft_sedc",
"meta_data_type":"float"
},{
"meta_name":"x_castep_phonon_cycles",
......@@ -842,16 +842,16 @@
"meta_parent_section":"x_castep_section_relativity_treatment",
"meta_data_type":"string"
},{
"meta_name":"x_castep_SCF_frame_energy",
"meta_name":"x_castep_scf_frame_energy",
"meta_type":"type-value",
"meta_description":"energy_frame_iterations",
"meta_parent_section":"x_castep_section_SCF_iteration_frame",
"meta_parent_section":"x_castep_section_scf_iteration_frame",
"meta_data_type":"string"
},{
"meta_name":"x_castep_SCF_frame_energy_gain",
"meta_name":"x_castep_scf_frame_energy_gain",
"meta_type":"type-value",
"meta_description":"energy_frame_iterations_gain",
"meta_parent_section":"x_castep_section_SCF_iteration_frame",
"meta_parent_section":"x_castep_section_scf_iteration_frame",
"meta_data_type":"string"
},{
"meta_name":"x_castep_scf_ts_iteration_energy",
......@@ -866,7 +866,7 @@
"meta_parent_section":"x_castep_section_ts_scf_iteration",
"meta_data_type":"float"
},{
"meta_name":"x_castep_scf_ts_T0",
"meta_name":"x_castep_scf_ts_t0",
"meta_type":"type-value",
"meta_description":"SCF_ts_energy T0 free",
"meta_parent_section":"x_castep_section_ts_scf",
......@@ -953,7 +953,7 @@
"meta_repeats":true,
"meta_context_identifier":[]
},{
"meta_name":"x_castep_section_DFT_SEDC",
"meta_name":"x_castep_section_dft_sedc",
"meta_type":"type-section",
"meta_description":"-",
"meta_parent_section":"section_single_configuration_calculation",
......@@ -1079,7 +1079,7 @@
"meta_repeats":true,
"meta_context_identifier":[]
},{
"meta_name":"x_castep_section_SCF_iteration_frame",
"meta_name":"x_castep_section_scf_iteration_frame",
"meta_type":"type-section",
"meta_description":"-",
"meta_parent_section":"section_run",
......@@ -1198,7 +1198,7 @@
"meta_repeats":true,
"meta_context_identifier":[]
},{
"meta_name":"x_castep_section_van_der_Waals_parameters",
"meta_name":"x_castep_section_van_der_waals_parameters",
"meta_type":"type-section",
"meta_description":"-",
"meta_parent_section":"section_run",
......@@ -1215,7 +1215,7 @@
"meta_name":"x_castep_shell",
"meta_type":"type-value",
"meta_description":"shell",
"meta_parent_section":"x_castep_section_DFT_SEDC",
"meta_parent_section":"x_castep_section_dft_sedc",
"meta_data_type":"int",
"meta_repeats":true
},{
......@@ -1434,7 +1434,7 @@
"meta_name":"x_castep_structure_energy_corr",
"meta_type":"type-value",
"meta_description":"structure energy correction",
"meta_parent_section":"x_castep_section_DFT_SEDC",
"meta_parent_section":"x_castep_section_dft_sedc",
"meta_data_type":"float"
},{
"meta_name":"x_castep_tddft_approximation",
......@@ -1554,7 +1554,7 @@
"meta_name":"x_castep_total_dispersion_corrected_free_energy",
"meta_type":"type-value",
"meta_description":"total_dispersion_corrected_free_energy",
"meta_parent_section":"x_castep_section_DFT_SEDC",
"meta_parent_section":"x_castep_section_dft_sedc",
"meta_data_type":"float"
},{
"meta_name":"x_castep_total_energy_corrected_for_finite_basis",
......@@ -1572,13 +1572,13 @@
"meta_name":"x_castep_total_energy_correction",
"meta_type":"type-value",
"meta_description":"total energy correction",
"meta_parent_section":"x_castep_section_DFT_SEDC",
"meta_parent_section":"x_castep_section_dft_sedc",
"meta_data_type":"float"
},{
"meta_name":"x_castep_total_fmax_correction",
"meta_type":"type-value",
"meta_description":"correction F max ev/A",
"meta_parent_section":"x_castep_section_DFT_SEDC",
"meta_parent_section":"x_castep_section_dft_sedc",
"meta_data_type":"float"
},{
"meta_name":"x_castep_total_orbital",
......
meta_info/meta_dictionary/common.meta_dictionary.json
View file @ f459e98b
......@@ -184,7 +184,7 @@
"meta_parent_section":"section_dft_plus_u_orbital",
"meta_data_type":"int"
},{
"meta_name":"dft_plus_u_orbital_J",
"meta_name":"dft_plus_u_orbital_j",
"meta_type":"type-value",
"meta_description":[
"DFT+U-orbital setting: value J (exchange ",
......@@ -202,7 +202,7 @@
"meta_parent_section":"section_dft_plus_u_orbital",
"meta_data_type":"string"
},{
"meta_name":"dft_plus_u_orbital_U",
"meta_name":"dft_plus_u_orbital_u",
"meta_type":"type-value",
"meta_description":[
"DFT+U-orbital setting: value U (on-site Coulomb ",
......@@ -212,7 +212,7 @@
"energy_value"],
"meta_data_type":"float"
},{
"meta_name":"dft_plus_u_orbital_U_effective",
"meta_name":"dft_plus_u_orbital_u_effective",
"meta_type":"type-value",
"meta_description":[
"DFT+U-orbital setting: value U_{effective} (U-J), if implementation uses ",
......@@ -232,7 +232,7 @@
"meta_parent_section":"section_method",
"meta_data_type":"string"
},{
"meta_name":"energy_C_mGGA",
"meta_name":"energy_c_mgga",
"meta_type":"type-value",
"meta_description":[
"Component of the correlation (C) energy at the GGA (or MetaGGA) level using the ",
......@@ -240,7 +240,7 @@
"not scaled due to exact-exchange mixing)."],
"meta_parent_section":"section_single_configuration_calculation",
"meta_abstract_types":[
"energy_type_C"],
"energy_type_c"],
"meta_data_type":"float",
"meta_units":"J"
},{
......@@ -334,7 +334,7 @@
}],
"meta_units":"J"
},{
"meta_name":"energy_X_mGGA",
"meta_name":"energy_x_mgga",
"meta_type":"type-value",
"meta_description":[
"Component of the exchange (X) energy at the GGA (or MetaGGA) level using the ",
......@@ -342,11 +342,11 @@
"not scaled due to exact-exchange mixing)."],
"meta_parent_section":"section_single_configuration_calculation",
"meta_abstract_types":[
"energy_type_X"],
"energy_type_x"],
"meta_data_type":"float",
"meta_units":"J"
},{
"meta_name":"energy_X_mGGA_scaled",
"meta_name":"energy_x_mgga_scaled",
"meta_type":"type-value",
"meta_description":[
"Component of the exchange (X) energy at the GGA (or MetaGGA) level, using the ",
......@@ -565,7 +565,7 @@
"meta_dimension_symbolic":"number_of_eigenvalues"
}]
},{
"meta_name":"gw_screened_Coulomb",
"meta_name":"gw_screened_coulomb",
"meta_type":"type-value",
"meta_description":[
"Model used to calculate the dinamically-screened Coulomb potential: 'rpa' - ",
......@@ -659,7 +659,7 @@
"meta_type":"type-value",
"meta_description":[
"Exchange-correlation functional of the ground-state calculation. See ",
"XC_functional list at https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wiki",
"xc_functional list at https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wiki",
"s/metainfo/XC-functional"],
"meta_parent_section":"section_method",
"meta_data_type":"string"
......@@ -1236,7 +1236,7 @@
"meta_data_type":"reference",
"meta_referenced_section":"section_topology"
},{
"meta_name":"soap_angular_basis_L",
"meta_name":"soap_angular_basis_l",
"meta_type":"type-value",
"meta_description":"angular basis L",
"meta_parent_section":"section_soap",
......
meta_info/meta_dictionary/cp2k_general.meta_dictionary.json
View file @ f459e98b
......@@ -245,13 +245,13 @@
"meta_name":"x_cp2k_energy_total_scf_iteration",
"meta_type":"type-value",
"meta_description":[
"Total electronic energy calculated with XC_method during the self-consistent ",
"Total electronic energy calculated with xc_method during the self-consistent ",
"field (SCF) iterations."],
"meta_parent_section":"x_cp2k_section_scf_iteration",
"meta_data_type":"float",
"meta_units":"J"
},{
"meta_name":"x_cp2k_energy_XC_scf_iteration",
"meta_name":"x_cp2k_energy_xc_scf_iteration",
"meta_type":"type-value",
"meta_description":[
"Exchange-correlation (XC) energy during the self-consistent field (SCF) ",
......@@ -1113,7 +1113,7 @@
"meta_description":"D2 settings.",
"meta_parent_section":"x_cp2k_section_vdw_settings",
"meta_abstract_types":[
"settings_van_der_Waals"],
"settings_van_der_waals"],
"meta_repeats":true,
"meta_context_identifier":[]
},{
......@@ -1122,7 +1122,7 @@
"meta_description":"D3 settings.",
"meta_parent_section":"x_cp2k_section_vdw_settings",
"meta_abstract_types":[
"settings_van_der_Waals"],
"settings_van_der_waals"],
"meta_repeats":true,
"meta_context_identifier":[]
},{
......@@ -1131,7 +1131,7 @@
"meta_description":"Contains element-specific Van der Waals settings.",
"meta_parent_section":"x_cp2k_section_vdw_d2_settings",
"meta_abstract_types":[
"settings_van_der_Waals"],
"settings_van_der_waals"],
"meta_repeats":true,
"meta_context_identifier":[]
},{
......@@ -1140,7 +1140,7 @@
"meta_description":"Van der Waals settings.",
"meta_parent_section":"section_method",
"meta_abstract_types":[
"settings_van_der_Waals"],
"settings_van_der_waals"],
"meta_repeats":true,
"meta_context_identifier":[]
},{
......@@ -1276,7 +1276,7 @@
"meta_description":"Name of the BJ damping method.",
"meta_parent_section":"x_cp2k_section_vdw_settings",
"meta_abstract_types":[
"settings_van_der_Waals"],
"settings_van_der_waals"],
"meta_data_type":"string"
},{
"meta_name":"x_cp2k_vdw_cn_cutoff",
......@@ -1284,7 +1284,7 @@
"meta_description":"Cutoff for CN calculation.",
"meta_parent_section":"x_cp2k_section_vdw_d3_settings",
"meta_abstract_types":[
"settings_van_der_Waals"],
"settings_van_der_waals"],
"meta_data_type":"float"
},{
"meta_name":"x_cp2k_vdw_cutoff_radius",
......@@ -1292,7 +1292,7 @@
"meta_description":"Cutoff radius of the van der Waals method.",
"meta_parent_section":"x_cp2k_section_vdw_settings",
"meta_abstract_types":[
"settings_van_der_Waals"],
"settings_van_der_waals"],
"meta_data_type":"string"
},{
"meta_name":"x_cp2k_vdw_damping_factor",
......@@ -1302,7 +1302,7 @@
"method."],
"meta_parent_section":"x_cp2k_section_vdw_d2_settings",
"meta_abstract_types":[
"settings_van_der_Waals"],
"settings_van_der_waals"],
"meta_data_type":"string"
},{
"meta_name":"x_cp2k_vdw_name",
......@@ -1310,7 +1310,7 @@
"meta_description":"Name of the van der Waals method.",
"meta_parent_section":"x_cp2k_section_vdw_settings",
"meta_abstract_types":[
"settings_van_der_Waals"],
"settings_van_der_waals"],
"meta_data_type":"string"
},{
"meta_name":"x_cp2k_vdw_parameter_c6",
......@@ -1318,7 +1318,7 @@
"meta_description":"C6 parameter.",
"meta_parent_section":"x_cp2k_section_vdw_element_settings",
"meta_abstract_types":[
"settings_van_der_Waals"],
"settings_van_der_waals"],
"meta_data_type":"float"
},{
"meta_name":"x_cp2k_vdw_parameter_element_name",
......@@ -1326,7 +1326,7 @@
"meta_description":"Name of the element.",
"meta_parent_section":"x_cp2k_section_vdw_element_settings",
"meta_abstract_types":[
"settings_van_der_Waals"],
"settings_van_der_waals"],
"meta_data_type":"string"
},{
"meta_name":"x_cp2k_vdw_parameter_radius",
......@@ -1334,7 +1334,7 @@
"meta_description":"Radius parameter.",
"meta_parent_section":"x_cp2k_section_vdw_element_settings",
"meta_abstract_types":[
"settings_van_der_Waals"],
"settings_van_der_waals"],
"meta_data_type":"float"
},{
"meta_name":"x_cp2k_vdw_s6_scaling_factor",
......@@ -1342,7 +1342,7 @@
"meta_description":"S6 scaling factor.",
"meta_parent_section":"x_cp2k_section_vdw_d3_settings",
"meta_abstract_types":[
"settings_van_der_Waals"],
"settings_van_der_waals"],
"meta_data_type":"float"
},{
"meta_name":"x_cp2k_vdw_s8_scaling_factor",
......@@ -1350,7 +1350,7 @@
"meta_description":"S8 scaling factor.",
"meta_parent_section":"x_cp2k_section_vdw_d3_settings",
"meta_abstract_types":[
"settings_van_der_Waals"],
"settings_van_der_waals"],
"meta_data_type":"float"
},{
"meta_name":"x_cp2k_vdw_scaling_factor",
......@@ -1358,7 +1358,7 @@
"meta_description":"Scaling factor.",
"meta_parent_section":"x_cp2k_section_vdw_d2_settings",
"meta_abstract_types":[
"settings_van_der_Waals"],
"settings_van_der_waals"],
"meta_data_type":"float"
},{
"meta_name":"x_cp2k_vdw_sr6_scaling_factor",
......@@ -1366,7 +1366,7 @@
"meta_description":"SR6 scaling factor.",
"meta_parent_section":"x_cp2k_section_vdw_d3_settings",
"meta_abstract_types":[
"settings_van_der_Waals"],
"settings_van_der_waals"],
"meta_data_type":"float"
},{
"meta_name":"x_cp2k_vdw_type",
......@@ -1374,7 +1374,7 @@
"meta_description":"Type of the van der Waals method.",
"meta_parent_section":"x_cp2k_section_vdw_settings",
"meta_abstract_types":[
"settings_van_der_Waals"],
"settings_van_der_waals"],
"meta_data_type":"string"
}]
}
meta_info/meta_dictionary/cpmd_general.meta_dictionary.json
View file @ f459e98b
......@@ -388,19 +388,19 @@
"meta_data_type":"float",
"unit":"K"
},{
"meta_name":"x_cpmd_lattice_vector_A1",
"meta_name":"x_cpmd_lattice_vector_a1",
"meta_type":"type-value",
"meta_description":"Lattice vector A1",
"meta_parent_section":"x_cpmd_section_supercell",
"meta_data_type":"string"
},{
"meta_name":"x_cpmd_lattice_vector_A2",
"meta_name":"x_cpmd_lattice_vector_a2",
"meta_type":"type-value",
"meta_description":"Lattice vector A2",
"meta_parent_section":"x_cpmd_section_supercell",
"meta_data_type":"string"
},{
"meta_name":"x_cpmd_lattice_vector_A3",
"meta_name":"x_cpmd_lattice_vector_a3",
"meta_type":"type-value",
"meta_description":"Lattice vector A3",
"meta_parent_section":"x_cpmd_section_supercell",
......@@ -472,19 +472,19 @@
"meta_parent_section":"x_cpmd_section_supercell",
"meta_data_type":"string"
},{
"meta_name":"x_cpmd_reciprocal_lattice_vector_B1",
"meta_name":"x_cpmd_reciprocal_lattice_vector_b1",
"meta_type":"type-value",
"meta_description":"Reciprocal lattice vector B1",
"meta_parent_section":"x_cpmd_section_supercell",
"meta_data_type":"string"
},{
"meta_name":"x_cpmd_reciprocal_lattice_vector_B2",
"meta_name":"x_cpmd_reciprocal_lattice_vector_b2",
"meta_type":"type-value",
"meta_description":"Reciprocal lattice vector B2",
"meta_parent_section":"x_cpmd_section_supercell",
"meta_data_type":"string"
},{
"meta_name":"x_cpmd_reciprocal_lattice_vector_B3",
"meta_name":"x_cpmd_reciprocal_lattice_vector_b3",
"meta_type":"type-value",
"meta_description":"Reciprocal lattice vector B3",
"meta_parent_section":"x_cpmd_section_supercell",
......
meta_info/meta_dictionary/dftb_plus.meta_dictionary.json
View file @ f459e98b
......@@ -33,42 +33,42 @@
"energy_total_potential"],
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