public.patch 9.89 KB
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--- public.nomadmetainfo.json-orig	2018-06-27 23:28:27.265504404 +0200
+++ public.nomadmetainfo.json	2018-06-27 19:04:01.459667417 +0200
@@ -109,10 +109,8 @@
       "units": "N"
     }, {
       "description": "The types of forces acting on the atoms (i.e., minus derivatives of the specific type of energy with respect to the atom position).",
-      "dtypeStr": "f",
       "kindStr": "type_abstract_document_content",
       "name": "atom_forces_type",
-      "repeats": true,
       "superNames": [
         "section_single_configuration_calculation"
       ]
@@ -782,7 +780,6 @@
       "description": "Properties defining the current configuration.",
       "kindStr": "type_abstract_document_content",
       "name": "configuration_core",
-      "repeats": false,
       "superNames": [
         "section_system"
       ]
@@ -809,8 +806,6 @@
       "description": "A quantity that is preserved during the time propagation (for example, kinetic+potential energy during NVE).",
       "kindStr": "type_abstract_document_content",
       "name": "conserved_quantity",
-      "repeats": false,
-      "shape": [],
       "superNames": []
     }, {
       "derived": true,
@@ -1060,14 +1055,11 @@
       "description": "Stores the change of total energy with respect to the previous self-consistent field (SCF) iteration.",
       "dtypeStr": "f",
       "name": "energy_change_scf_iteration",
-      "repeats": false,
-      "shape": [],
       "superNames": [
         "error_estimate_contribution",
         "section_scf_iteration",
         "energy_value"
-      ],
-      "units": "J"
+      ]
     }, {
       "description": "Type of the code-independent total energy (obtained by subtracting a reference energy calculated with the same code), created to be comparable among different codes and numerical settings. Details can be found on the [energy_code_independent wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/energy-code-independent).",
       "dtypeStr": "C",
@@ -1422,58 +1414,43 @@
       "units": "J"
     }, {
       "description": "This metadata stores the correlation (C) energy.",
-      "dtypeStr": "f",
       "kindStr": "type_abstract_document_content",
       "name": "energy_type_c",
-      "shape": [],
       "superNames": [
         "energy_component",
         "section_single_configuration_calculation"
       ],
-      "units": "J"
     }, {
       "description": "This metadata stores an energy used as reference point.",
-      "dtypeStr": "f",
       "kindStr": "type_abstract_document_content",
       "name": "energy_type_reference",
-      "shape": [],
       "superNames": [
         "energy_value"
-      ],
-      "units": "J"
+      ]
     }, {
       "description": "This metadata stores the converged van der Waals energy.",
-      "dtypeStr": "f",
       "kindStr": "type_abstract_document_content",
       "name": "energy_type_van_der_waals",
-      "repeats": false,
-      "shape": [],
       "superNames": [
         "energy_component",
         "section_single_configuration_calculation"
       ]
     }, {
       "description": "This metadata stores the exchange-correlation (XC) energy.",
-      "dtypeStr": "f",
       "kindStr": "type_abstract_document_content",
       "name": "energy_type_xc",
-      "shape": [],
       "superNames": [
         "energy_component",
         "section_single_configuration_calculation"
-      ],
-      "units": "J"
+      ]
     }, {
       "description": "This metadata stores the exchange (X) energy.",
-      "dtypeStr": "f",
       "kindStr": "type_abstract_document_content",
       "name": "energy_type_x",
-      "shape": [],
       "superNames": [
         "energy_component",
         "section_single_configuration_calculation"
-      ],
-      "units": "J"
+      ]
     }, {
       "description": "This metadata stores an energy value.",
       "kindStr": "type_abstract_document_content",
@@ -1627,14 +1604,11 @@
       "description": "An estimate of a partial quantity contributing to the error for a given quantity.",
       "kindStr": "type_abstract_document_content",
       "name": "error_estimate_contribution",
-      "repeats": false,
-      "shape": [],
       "superNames": []
     }, {
       "description": "An estimate of the error on the converged (final) value.",
       "kindStr": "type_abstract_document_content",
       "name": "error_estimate",
-      "repeats": false,
       "shape": [],
       "superNames": [
         "error_estimate_contribution"
@@ -2167,10 +2141,8 @@
       ]
     }, {
       "description": "A debugging message of the computational program.",
-      "dtypeStr": "C",
       "kindStr": "type_abstract_document_content",
       "name": "message_debug",
-      "shape": [],
       "superNames": []
     }, {
       "description": "An error message of the computational program, associated with a *single configuration calculation* (see section_single_configuration_calculation).",
@@ -2194,7 +2166,6 @@
       ]
     }, {
       "description": "An error message of the computational program.",
-      "dtypeStr": "C",
       "kindStr": "type_abstract_document_content",
       "name": "message_error",
       "shape": [],
@@ -2223,10 +2194,8 @@
       ]
     }, {
       "description": "An information message of the computational program.",
-      "dtypeStr": "C",
       "kindStr": "type_abstract_document_content",
       "name": "message_info",
-      "shape": [],
       "superNames": [
         "message_debug"
       ]
@@ -2252,7 +2221,6 @@
       ]
     }, {
       "description": "A warning message of the computational program.",
-      "dtypeStr": "C",
       "kindStr": "type_abstract_document_content",
       "name": "message_warning",
       "shape": [],
@@ -2583,9 +2551,6 @@
       "dtypeStr": "i",
       "kindStr": "type_dimension",
       "name": "number_of_sites",
-      "shape": [
-        "number_of_atoms"
-      ],
       "superNames": [
         "section_system"
       ]
@@ -2658,8 +2623,6 @@
       "description": "Contains information on the parallelization of the program, i.e. which parallel programming language was used and its version, how many cores had been working on the calculation and the flags and parameters needed to run the parallelization of the code.",
       "kindStr": "type_abstract_document_content",
       "name": "parallelization_info",
-      "repeats": false,
-      "shape": [],
       "superNames": [
         "accessory_info"
       ]
@@ -2715,11 +2678,8 @@
       ]
     }, {
       "description": "This field is used for debugging messages of the parsing program.",
-      "dtypeStr": "C",
       "kindStr": "type_abstract_document_content",
       "name": "parsing_message_debug",
-      "repeats": true,
-      "shape": [],
       "superNames": []
     }, {
       "description": "This field is used for error messages of the parsing program associated with a run, see section_run.",
@@ -2743,11 +2703,8 @@
       ]
     }, {
       "description": "This field is used for error messages of the parsing program.",
-      "dtypeStr": "C",
       "kindStr": "type_abstract_document_content",
       "name": "parsing_message_error",
-      "repeats": true,
-      "shape": [],
       "superNames": [
         "parsing_message_warning"
       ]
@@ -2773,11 +2730,8 @@
       ]
     }, {
       "description": "This field is used for info messages of the parsing program.",
-      "dtypeStr": "C",
       "kindStr": "type_abstract_document_content",
       "name": "parsing_message_info",
-      "repeats": true,
-      "shape": [],
       "superNames": [
         "parsing_message_debug"
       ]
@@ -2803,11 +2757,8 @@
       ]
     }, {
       "description": "This field is used for warning messages of the parsing program.",
-      "dtypeStr": "C",
       "kindStr": "type_abstract_document_content",
       "name": "parsing_message_warning",
-      "repeats": true,
-      "shape": [],
       "superNames": [
         "parsing_message_info"
       ]
@@ -2932,7 +2883,6 @@
       "description": "Contains information on the program that generated the data, i.e. the program_name, program_version, program_compilation_host and program_compilation_datetime as direct children of this field.",
       "kindStr": "type_abstract_document_content",
       "name": "program_info",
-      "repeats": false,
       "shape": [],
       "superNames": [
         "accessory_info",
@@ -3055,8 +3005,6 @@
       "description": "Contains information on the self-consistent field (SCF) procedure, i.e. the number of SCF iterations (number_of_scf_iterations) or a section_scf_iteration section with detailed information on the SCF procedure of specified quantities.",
       "kindStr": "type_abstract_document_content",
       "name": "scf_info",
-      "repeats": true,
-      "shape": [],
       "superNames": [
         "section_single_configuration_calculation"
       ]
@@ -3328,7 +3276,7 @@
         "section_single_configuration_calculation"
       ]
     }, {
-      "description": "Section_springer_classsification contains a classification tag of a material according to Springer Materials",
+      "description": "section_springer_classification contains a classification tag of a material according to Springer Materials",
       "kindStr": "type_section",
       "name": "section_springer_classification",
       "superNames": [
@@ -4151,10 +4099,6 @@
       "description": "Contains the final value of the default stress tensor (stress_tensor) and/or the value of the stress tensor (stress_tensor_value) of the kind defined in stress_tensor_kind.",
       "kindStr": "type_abstract_document_content",
       "name": "stress_tensor_type",
-      "shape": [
-        3,
-        3
-      ],
       "superNames": []
     }, {
       "description": "Contains the value of the stress tensor of the kind defined in stress_tensor_kind. This is an *alternative* to the stress tensor defined in stress_tensor_method.\n\nThis field allows for multiple definitions and evaluated values of the stress tensor, while only one definition is used for, e.g., molecular dynamics and geometry optimization.",