Commit a6830c42 authored by Ihrig, Arvid Conrad (ari)'s avatar Ihrig, Arvid Conrad (ari)
Browse files

Merge remote-tracking branch 'origin/master'

parents 622e2093 fac27923
...@@ -446,6 +446,110 @@ ...@@ -446,6 +446,110 @@
"superNames": [ "superNames": [
"section_atomic_data_collection" "section_atomic_data_collection"
] ]
},
{
"name" : "atomic_ea_by_energy_difference",
"description": "Electron affinity for free atom. This EA is defined as the energy difference between the neutral atom and -1 charged atom.",
"dtypeStr" : "f",
"units" : "",
"shape" : [],
"shortname" : "EA_delta",
"superNames" : [
"section_atomic_property"
],
"units": "J"
},
{
"name" : "atomic_ip_by_energy_difference",
"description": "Ionization potential for free atom. This IP is defined as the energy difference between the neutral atom and the +1 charged atom.",
"dtypeStr" : "f",
"units" : "",
"shape" : [],
"shortname" : "IP_delta",
"superNames" : [
"section_atomic_property"
],
"units": "J"
},
{
"name" : "atomic_ea_by_half_charged_homo",
"description": "Electron affinity for free atom. This EA is defined as the HOMO energy of +0.5 charged atom.",
"dtypeStr" : "f",
"units" : "",
"shape" : [],
"shortname" : "EA_half",
"superNames" : [
"section_atomic_property"
],
"units": "J"
},
{
"name" : "atomic_ip_by_half_charged_homo",
"description": "Ionization potential for free atom. This IP is defined as the HOMO energy of -0.5 charged atom.",
"dtypeStr" : "f",
"units" : "",
"shape" : [],
"shortname" : "IP_half",
"superNames" : [
"section_atomic_property"
],
"units": "J"
},
{
"description": "Radius at which $f_{max}$ radial function is maximum for free atom.",
"dtypeStr": "f",
"name": "atomic_rf_max",
"shape": [],
"shortname": "r_f",
"superNames": [
"section_atomic_property"
],
"units": "m"
},
{
"description": "The index number of s orbital. This index is used to indicate the index number of s orbital which is used in other properties",
"dtypeStr": "i",
"name": "atomic_rs_max_orbital_index",
"shape": [],
"shortname": "index_s",
"superNames": [
"section_atomic_property"
],
"units": ""
},
{
"description": "The index number of p orbital. This index is used to indicate the index number of p orbital which is used in other properties",
"dtypeStr": "i",
"name": "atomic_rp_max_orbital_index",
"shape": [],
"shortname": "index_p",
"superNames": [
"section_atomic_property"
],
"units": ""
},
{
"description": "The index number of d orbital. This index is used to indicate the index number of d orbital which is used in other properties",
"dtypeStr": "i",
"name": "atomic_rd_max_orbital_index",
"shape": [],
"shortname": "index_d",
"superNames": [
"section_atomic_property"
],
"units": ""
},
{
"description": "The index number of f orbital. This index is used to indicate the index number of f orbital which is used in other properties",
"dtypeStr": "i",
"name": "atomic_rf_max_orbital_index",
"shape": [],
"shortname": "index_f",
"superNames": [
"section_atomic_property"
],
"units": ""
} }
] ]
} }
...@@ -565,6 +565,15 @@ ...@@ -565,6 +565,15 @@
"kindStr": "type_section", "kindStr": "type_section",
"name": "calculation_context", "name": "calculation_context",
"superNames": [] "superNames": []
}, {
"description": "Contains the nomad uri of a raw the data file connected to the current run. There should be an value for the main_file_uri and all ancillary files.",
"dtypeStr": "C",
"name": "calculation_file_uri",
"repeats": true,
"shape": [],
"superNames": [
"section_run"
]
}, { }, {
"description": "unique identifier of a calculation.", "description": "unique identifier of a calculation.",
"dtypeStr": "C", "dtypeStr": "C",
...@@ -3588,14 +3597,6 @@ ...@@ -3588,14 +3597,6 @@
"superNames": [ "superNames": [
"section_calculation_info" "section_calculation_info"
] ]
}, {
"description": "Contain the references to the location of the raw the data (e.g., URI).",
"dtypeStr": "C",
"name": "source_references",
"shape": [],
"superNames": [
"section_run"
]
}, { }, {
"derived": true, "derived": true,
"description": "Specifies the International Union of Crystallography (IUC) number of the 3D space group of this system.", "description": "Specifies the International Union of Crystallography (IUC) number of the 3D space group of this system.",
...@@ -4171,19 +4172,19 @@ ...@@ -4171,19 +4172,19 @@
"description": "Type of the system ", "description": "Type of the system ",
"dtypeStr": "C", "dtypeStr": "C",
"name": "system_type", "name": "system_type",
"shape": [],
"repeats": false, "repeats": false,
"shape": [],
"superNames": [ "superNames": [
"section_system" "section_system"
], ],
"values": { "values": {
"1D": "systems with one periodic dimension",
"2D": "systems with two periodic dimensions",
"Atom": "A single atom", "Atom": "A single atom",
"Bulk": "systems with three periodic dimensions",
"Molecule / Cluster": "A system with no periodic dimensions", "Molecule / Cluster": "A system with no periodic dimensions",
"1D": "systems with one periodic dimension",
"Polymer": "systems with one periodic dimension and a minimum thickness along the other axes", "Polymer": "systems with one periodic dimension and a minimum thickness along the other axes",
"2D": "systems with two periodic dimensions", "Surface": "systems with two periodic dimensions and a minimum thickness along the third axis"
"Surface": "systems with two periodic dimensions and a minimum thickness along the third axis",
"Bulk": "systems with three periodic dimensions"
} }
}, { }, {
"description": "Method used to calculate the thermodynamic quantities.\n\nValid values:\n\n * harmonic", "description": "Method used to calculate the thermodynamic quantities.\n\nValid values:\n\n * harmonic",
......
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