Edited some descriptions and added a new attribute "description_for_query" for some metadata.

parent 2a75bda4
......@@ -49,7 +49,8 @@
"dtypeStr":"i"
},{
"name":"atom_species",
"description":"Species of the atom (normally the atomic number Z, 0 or negative for unidentifed species or particles that are not atoms.",
"description":"Species of the atom (normally the atomic number Z, 0 or negative for unidentifed species or particles that are not atoms).",
"description_for_query":"List of atomic symbols or numbers present in the calculated system",
"superNames":["section_topology","derived_quantity"],
"dtypeStr":"i",
"repeats":true
......
......@@ -392,7 +392,7 @@
"repeats":true
},{
"name":"calculation_uploader_name",
"description":"Name of the uploader of this calculation, given as lastamen, firstname",
"description":"Name of the uploader of this calculation, given as <first_name last_name>",
"superNames":["section_calculation_info"],
"dtypeStr":"C",
"repeats":true
......@@ -555,6 +555,7 @@
},{
"name":"electronic_structure_method",
"description":"Non-unique string identifying the used electronic structure method. It is not unique in the sense that two calculations with the same electronic_structure_method string may have not been performed with exactly the same method. The allowed strings are given in the [electronic structure method wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/electronic-structure-method).",
"description_for_query":"String identifying (one of) the electronic structre method used in the calculation.",
"superNames":["section_method","settings_xc"],
"dtypeStr":"C"
},{
......@@ -2763,6 +2764,7 @@
},{
"name":"system_composition",
"description":"Composition, i.e. cumulative chemical formula with atoms ordered by decreasing atomic number Z.",
"description_for_query":"Chemical composition, given as element name followed by its stoichiometric number, in any order. E.g., H2O or OH2 gives the same result. Note that the formula reflects the exact content of the simulation cell, so, two water molecules would have H2O4 as system_composition. For scale invariant formulas see system_reweighted_composition.",
"superNames":["section_system","derived_quantity"],
"dtypeStr":"C"
},{
......@@ -2778,6 +2780,7 @@
},{
"name":"system_reweighted_composition",
"description":"Composition, i.e. cumulative chemical with atoms ordered by decreasing atomic number Z reweighted so that the sum is close to 100, and values are rounded up, and are stable (i.e. it is a fixed point).",
"description_for_query":"Chemical composition, given as element name followed by its stoichiometric number, in any order. This formula is scale invariant, with rispect to the number of atoms in the simulation cell. E.g., H2O yields systems where only one water molecule is present, as well as 64.",
"superNames":["section_system","derived_quantity"],
"dtypeStr":"C"
},{
......@@ -2793,7 +2796,7 @@
"referencedSections":["section_system"]
},{
"name":"system_type",
"description":"Type of the system ",
"description":"Type of the system. Allowed values are: 2D, Atom, Bulk, Molecule/Cluster, Polymer, Surface.",
"superNames":["section_system","derived_quantity"],
"dtypeStr":"C",
"values":{
......
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