Commit fc1e86a2 authored by Massimo Riello's avatar Massimo Riello
Browse files

Merge branch 'master' of gitlab.mpcdf.mpg.de:nomad-lab/nomad-meta-info

parents ae2b1a1f 777c43b8
......@@ -1781,9 +1781,9 @@
],
"units": "Pa"
}, {
"description": "Target value of the s quantum number, which implies a $s*(s+1)$ value for $S^2$. It is a multiple of $1/2$. This value is not necessarily enforced",
"dtypeStr": "f",
"name": "target_spin_quantum_number",
"description": "Target value of the multiplicity $M=2S+1$ where $S$ is the total spin. It is an integer number. This value is not necessarly reached.",
"dtypeStr": "i",
"name": "target_multiplicity",
"shape": [],
"superNames": [
"section_method"
......@@ -2004,6 +2004,14 @@
"section_single_configuration_calculation"
],
"units": "s"
}, {
"description": "Total charge of the system.",
"dtypeStr": "i",
"name": "total_charge",
"shape": [],
"superNames": [
"section_method"
]
}, {
"description": "Short string describing the van der Waals method. No such method, if skipped or empty. Van der Waals treatement strings are described on the [van\\_der\\_Waals\\_method wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/public-wiki/wikis/metainfo/van-der-Waals-method).",
"dtypeStr": "C",
......
......@@ -24,7 +24,8 @@
"superNames": [
"fhi_aims_controlIn_method",
"settings_XC_functional"
]
],
"units": "m**-1"
}, {
"description": "-",
"dtypeStr": "C",
......@@ -235,7 +236,8 @@
"superNames": [
"fhi_aims_controlInOut_method",
"settings_XC_functional"
]
],
"units": "m**-1"
}, {
"description": "-",
"dtypeStr": "C",
......
......@@ -6,5 +6,72 @@
}, {
"relativePath": "meta_types.nomadmetainfo.json"
}],
"metaInfos": [ ]
"metaInfos": [ {
"description": "label for atoms",
"dtypeStr": "C",
"name": "gaussian_atom_label",
"shape": [],
"superNames": [
"gaussian_section_geometry"
]
}, {
"description": "x coordinate for the atoms",
"dtypeStr": "f",
"name": "gaussian_atom_x_coord",
"shape": [],
"superNames": [
"gaussian_section_geometry"
],
"units": "m"
}, {
"description": "y coordinate for the atoms",
"dtypeStr": "f",
"name": "gaussian_atom_y_coord",
"shape": [],
"superNames": [
"gaussian_section_geometry"
],
"units": "m"
}, {
"description": "z coordinate for the atoms",
"dtypeStr": "f",
"name": "gaussian_atom_z_coord",
"shape": [],
"superNames": [
"gaussian_section_geometry"
],
"units": "m"
}, {
"description": "binary file with detailed output information",
"dtypeStr": "C",
"name": "gaussian_chk_file",
"shape": [],
"superNames": [
"settings_run"
]
}, {
"description": "total memory for the run",
"dtypeStr": "C",
"name": "gaussian_memory",
"shape": [],
"superNames": [
"settings_run"
]
}, {
"description": "number of processors used",
"dtypeStr": "C",
"name": "gaussian_number_of_processors",
"shape": [],
"superNames": [
"settings_run",
"parallelization_info"
]
}, {
"description": "section that contains the Cartesian coordinates of the system",
"kindStr": "type_section",
"name": "gaussian_section_geometry",
"superNames": [
"section_system_description"
]
}]
}
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