diff --git a/meta_info/nomad_meta_info/all.nomadmetainfo.json b/meta_info/nomad_meta_info/all.nomadmetainfo.json index 316382c2582657d8dcdc3a1027c36becee2b6259..9d5fa651cbad2c7d1602da5f202dbde58573e275 100644 --- a/meta_info/nomad_meta_info/all.nomadmetainfo.json +++ b/meta_info/nomad_meta_info/all.nomadmetainfo.json @@ -69,6 +69,10 @@ "relativePath": "fplo.nomadmetainfo.json" }, { "relativePath": "mopac.nomadmetainfo.json" + }, { + "relativePath": "phonopy.nomadmetainfo.json" + }, { + "relativePath": "atomic_data.nomadmetainfo.json" }], "metaInfos": [ ] } diff --git a/meta_info/nomad_meta_info/atomic_data.nomadmetainfo.json b/meta_info/nomad_meta_info/atomic_data.nomadmetainfo.json index 4f93157f6c744cb3ef60a1f32ba5d607b9875319..80aa5d6b6b4e63ad687103cf8a2a7b4dbb3ce9dd 100644 --- a/meta_info/nomad_meta_info/atomic_data.nomadmetainfo.json +++ b/meta_info/nomad_meta_info/atomic_data.nomadmetainfo.json @@ -6,29 +6,29 @@ }, { "relativePath": "meta_types.nomadmetainfo.json" }], - "metaInfos": [{ + "metaInfos": [ + { "description": "Collection of atomic properties", "kindStr": "type_section", - "name": "section_collection", - "superNames": ["type_section"] - }, { - "description": "Collection of atomic properties", + "name": "section_atomic_property_collection", + "superNames": [] + }, + { + "description": "Section atomic properties", "kindStr": "type_section", "name": "section_atomic_property", - "superNames": ["section_collection"] + "superNames": ["section_atomic_property_collection"] }, { - "description": "Collection of atomic properties for given for a given XC method", - "dtypeStr": "C", + "description": "Section of atomic properties for given for a given XC method", + "kindStr": "type_section", "name": "section_atomic_property_method", - "repeats": false, - "shape": [], - "superNames": ["section_atomic_property"] + "superNames": ["section_atomic_property_collection"] }, { "description": "Theory level for atomic calculation", "dtypeStr": "C", - "name": "atomic_theory_level", + "name": "atomic_xc_method", "repeats": false, "shape": [], "superNames": ["section_atomic_property_method"] @@ -162,7 +162,7 @@ "superNames": ["section_atomic_property"] }, { - "description": "Radius at which $s$ radial function is maximum for free atom.", + "description": "Radius at which s radial function is maximum for free atom.", "dtypeStr": "f", "name": "atomic_rs_max", "shape": [], @@ -170,7 +170,7 @@ "superNames": ["section_atomic_property"] }, { - "description": "Radius at which $p$ radial function is maximum for free atom.", + "description": "Radius at which p radial function is maximum for free atom.", "dtypeStr": "f", "name": "atomic_rp_max", "shape": [], @@ -178,7 +178,7 @@ "superNames": ["section_atomic_property"] }, { - "description": "Radius at which $d$ radial function is maximum for free atom.", + "description": "Radius at which d radial function is maximum for free atom.", "dtypeStr": "f", "name": "atomic_rd_max", "shape": [], @@ -186,7 +186,7 @@ "superNames": ["section_atomic_property"] }, { - "description": "Expectation value of $<s>$ radial function for free atom.", + "description": "Expectation value of <s> radial function for free atom.", "dtypeStr": "f", "name": "atomic_rs_expectation", "shape": [], @@ -194,7 +194,7 @@ "superNames": ["section_atomic_property"] }, { - "description": "Expectation value of $<p>$ radial function for free atom.", + "description": "Expectation value of <p> radial function for free atom.", "dtypeStr": "f", "name": "atomic_rp_expectation", "shape": [], @@ -202,7 +202,7 @@ "superNames": ["section_atomic_property"] }, { - "description": "Expectation value of $<d>$ radial function for free atom.", + "description": "Expectation value of <d> radial function for free atom.", "dtypeStr": "f", "name": "atomic_rd_expectation", "shape": [], @@ -242,7 +242,7 @@ "superNames": ["section_atomic_property_method"] }, { - "description": "The term symbol ($^{2S+1}L_{J}$) is an abbreviated description of the (total) angular momentum quantum numbers in a multi-electron atom (even a single electron can also be described by a term symbol). Each energy level of an atom with a given electron configuration is described by not only the electron configuration but also its own term symbol, as the energy level also depends on the total angular momentum including spin. The usual atomic term symbols assume LS coupling (also known as Russell-Saunders coupling or Spin-Orbit coupling). The ground state term symbol is predicted by Hund's rules.", + "description": "The term symbol (^{2S+1}L_{J}) is an abbreviated description of the (total) angular momentum quantum numbers in a multi-electron atom (even a single electron can also be described by a term symbol). Each energy level of an atom with a given electron configuration is described by not only the electron configuration but also its own term symbol, as the energy level also depends on the total angular momentum including spin. The usual atomic term symbols assume LS coupling (also known as Russell-Saunders coupling or Spin-Orbit coupling). The ground state term symbol is predicted by Hund's rules.", "dtypeStr": "C", "name": "atomic_term_symbol", "shape": [],