Commit 9f3c3d80 authored by Mohamed, Fawzi Roberto (fawzi)'s avatar Mohamed, Fawzi Roberto (fawzi)
Browse files

adding species, and some stats and preindex meta info

parent 64834b31
...@@ -23,7 +23,7 @@ ...@@ -23,7 +23,7 @@
"archive_context" "archive_context"
] ]
}, { }, {
"description": "Atomic number Z of the a.", "description": "Atomic number Z of the atom.",
"dtypeStr": "i", "dtypeStr": "i",
"name": "atom_atom_number", "name": "atom_atom_number",
"shape": [ "shape": [
...@@ -206,6 +206,16 @@ ...@@ -206,6 +206,16 @@
"superNames": [ "superNames": [
"section_atom_projected_dos" "section_atom_projected_dos"
] ]
}, {
"derived": true,
"description": "Species of the atom (normally the atomic number Z, 0 or negative for unidentifed species or particles that are not atoms.",
"dtypeStr": "i",
"name": "atom_species",
"repeats": true,
"shape": [],
"superNames": [
"section_system"
]
}, { }, {
"description": "Velocities of the nuclei, defined as the change in Cartesian coordinates of the nuclei with respect to time.", "description": "Velocities of the nuclei, defined as the change in Cartesian coordinates of the nuclei with respect to time.",
"dtypeStr": "f", "dtypeStr": "f",
...@@ -2903,8 +2913,7 @@ ...@@ -2903,8 +2913,7 @@
"description": "Every section_springer_material contains results of classification of materials with the same formula according to Springer Materials - it contains section_springer_classsification, section_springer_compound, section_springer_id, section_springer_references", "description": "Every section_springer_material contains results of classification of materials with the same formula according to Springer Materials - it contains section_springer_classsification, section_springer_compound, section_springer_id, section_springer_references",
"kindStr": "type_section", "kindStr": "type_section",
"name": "section_springer_material", "name": "section_springer_material",
"superNames": [ "superNames": []
]
}, { }, {
"description": "Contains the information about references related to current material according to Springer Materials", "description": "Contains the information about references related to current material according to Springer Materials",
"kindStr": "type_section", "kindStr": "type_section",
...@@ -3816,6 +3825,24 @@ ...@@ -3816,6 +3825,24 @@
"superNames": [ "superNames": [
"section_system" "section_system"
] ]
}, {
"derived": true,
"description": "Composition, i.e. cumulative chemical formula with atoms ordered by decreasing atomic number Z.",
"dtypeStr": "C",
"name": "system_composition",
"shape": [],
"superNames": [
"section_system"
]
}, {
"derived": true,
"description": "Flag set is the configuration is consistent",
"dtypeStr": "b",
"name": "system_configuration_consistent",
"shape": [],
"superNames": [
"section_system"
]
}, { }, {
"description": "Specifies the name of the system. This information is provided by the user in some codes and is stored here for debugging or visualization purposes.", "description": "Specifies the name of the system. This information is provided by the user in some codes and is stored here for debugging or visualization purposes.",
"dtypeStr": "C", "dtypeStr": "C",
...@@ -3825,6 +3852,15 @@ ...@@ -3825,6 +3852,15 @@
"superNames": [ "superNames": [
"section_system" "section_system"
] ]
}, {
"derived": true,
"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).",
"dtypeStr": "C",
"name": "system_reweighted_composition",
"shape": [],
"superNames": [
"section_system"
]
}, { }, {
"description": "String defining the relationship between the referenced section_system and the present section_system. Often systems are connected for example if a phonon calculation using finite differences is performed the force ealuation is done in a larger supercell but properties such as the phonon band structure are still calculated for the primitive cell. Hence, the need of keeping track of these connected systems. The referenced system is identified via system_to_system_ref.", "description": "String defining the relationship between the referenced section_system and the present section_system. Often systems are connected for example if a phonon calculation using finite differences is performed the force ealuation is done in a larger supercell but properties such as the phonon band structure are still calculated for the primitive cell. Hence, the need of keeping track of these connected systems. The referenced system is identified via system_to_system_ref.",
"dtypeStr": "C", "dtypeStr": "C",
......
...@@ -56,6 +56,24 @@ ...@@ -56,6 +56,24 @@
"kindStr": "type_section", "kindStr": "type_section",
"name": "section_stats", "name": "section_stats",
"superNames": [] "superNames": []
}, {
"description": "length of meta info",
"dtypeStr": "i64",
"name": "stats_meta_length",
"repeats": true,
"shape": [],
"superNames": [
"section_stats"
]
}, {
"description": "meta infos contained in this calculation",
"dtypeStr": "C",
"name": "stats_meta_present",
"repeats": true,
"shape": [],
"superNames": [
"section_stats"
]
}, { }, {
"description": "atom number of an atom present in the calculations, 0 is an undefined atom X", "description": "atom number of an atom present in the calculations, 0 is an undefined atom X",
"dtypeStr": "i", "dtypeStr": "i",
......
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