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Commit 28e98e03 authored by martina stella's avatar martina stella
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Merge branch 'master' of gitlab.mpcdf.mpg.de:nomad-lab/nomad-meta-info

parents 7eb0140d b6cb5242
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meta_info/nomad_meta_info/cpmd.nomadmetainfo.json
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......@@ -11,16 +11,31 @@
"dtypeStr": "C",
"name": "x_cpmd_start_datetime",
"shape": [],
"superNames": [
"x_cpmd_section_start_information"
]
}, {
"description": "Contains information about the starting conditions for this run",
"kindStr": "type_section",
"name": "x_cpmd_section_start_information",
"superNames": [
"section_run"
]
}, {
"description": "CPMD input file name.",
"dtypeStr": "C",
"name": "x_cpmd_input_file",
"name": "x_cpmd_input_filename",
"shape": [],
"superNames": [
"section_run"
"x_cpmd_section_start_information"
]
}, {
"description": "The process id for this calculation.",
"dtypeStr": "i",
"name": "x_cpmd_process_id",
"shape": [],
"superNames": [
"x_cpmd_section_start_information"
]
}, {
"description": "The user who launched this calculation.",
......@@ -28,13 +43,203 @@
"name": "x_cpmd_run_user_name",
"shape": [],
"superNames": [
"section_run"
"x_cpmd_section_start_information"
]
}, {
"description": "The host on which this calculation was made on.",
"dtypeStr": "C",
"name": "x_cpmd_run_host_name",
"shape": [],
"superNames": [
"x_cpmd_section_start_information"
]
}, {
"description": "Contains information about the run type.",
"kindStr": "type_section",
"name": "x_cpmd_section_run_type_information",
"superNames": [
"section_run"
]
}, {
"description": "Contains information about the exchange-correlation functional.",
"kindStr": "type_section",
"name": "x_cpmd_section_xc_information",
"superNames": [
"section_method"
]
}, {
"description": "Contains information about the system.",
"kindStr": "type_section",
"name": "x_cpmd_section_system_information",
"superNames": [
"section_system"
]
}, {
"description": "Contains information about the pseudopotentials.",
"kindStr": "type_section",
"name": "x_cpmd_section_pseudopotential_information",
"superNames": [
"section_method"
]
}, {
"description": "Contains information about the supercell.",
"kindStr": "type_section",
"name": "x_cpmd_section_supercell",
"superNames": [
"section_system"
]
}, {
"description": "The symmetry of the cell.",
"dtypeStr": "C",
"name": "x_cpmd_cell_symmetry",
"shape": [],
"superNames": [
"x_cpmd_section_supercell"
]
}, {
"description": "The cell lattice constant.",
"dtypeStr": "f",
"name": "x_cpmd_cell_lattice_constant",
"shape": [],
"superNames": [
"x_cpmd_section_supercell"
]
}, {
"description": "The cell volume.",
"dtypeStr": "f",
"name": "x_cpmd_cell_volume",
"shape": [],
"superNames": [
"x_cpmd_section_supercell"
]
}, {
"description": "The cell dimension.",
"dtypeStr": "C",
"name": "x_cpmd_cell_dimension",
"shape": [],
"superNames": [
"x_cpmd_section_supercell"
]
}, {
"description": "Lattice vector A1",
"dtypeStr": "C",
"name": "x_cpmd_lattice_vector_A1",
"shape": [],
"superNames": [
"x_cpmd_section_supercell"
]
}, {
"description": "Lattice vector A2",
"dtypeStr": "C",
"name": "x_cpmd_lattice_vector_A2",
"shape": [],
"superNames": [
"x_cpmd_section_supercell"
]
}, {
"description": "Lattice vector A3",
"dtypeStr": "C",
"name": "x_cpmd_lattice_vector_A3",
"shape": [],
"superNames": [
"x_cpmd_section_supercell"
]
}, {
"description": "Reciprocal lattice vector B1",
"dtypeStr": "C",
"name": "x_cpmd_reciprocal_lattice_vector_B1",
"shape": [],
"superNames": [
"x_cpmd_section_supercell"
]
}, {
"description": "Reciprocal lattice vector B2",
"dtypeStr": "C",
"name": "x_cpmd_reciprocal_lattice_vector_B2",
"shape": [],
"superNames": [
"x_cpmd_section_supercell"
]
}, {
"description": "Reciprocal lattice vector B3",
"dtypeStr": "C",
"name": "x_cpmd_reciprocal_lattice_vector_B3",
"shape": [],
"superNames": [
"x_cpmd_section_supercell"
]
}, {
"description": "Number of points in the real space mesh.",
"dtypeStr": "C",
"name": "x_cpmd_real_space_mesh",
"shape": [],
"superNames": [
"x_cpmd_section_supercell"
]
}, {
"description": "Place wave cutoff energy for wave function.",
"dtypeStr": "f",
"name": "x_cpmd_wave_function_cutoff",
"shape": [],
"superNames": [
"x_cpmd_section_supercell"
]
}, {
"description": "Place wave cutoff energy for density.",
"dtypeStr": "f",
"name": "x_cpmd_density_cutoff",
"shape": [],
"superNames": [
"x_cpmd_section_supercell"
]
}, {
"description": "Number of plane waves for density cutoff.",
"dtypeStr": "i",
"name": "x_cpmd_number_of_planewaves_density",
"shape": [],
"superNames": [
"x_cpmd_section_supercell"
]
}, {
"description": "Number of plane waves for wave_function cutoff.",
"dtypeStr": "i",
"name": "x_cpmd_number_of_planewaves_wave_function",
"shape": [],
"superNames": [
"x_cpmd_section_supercell"
]
}, {
"description": "Contains information about the wave function initialization",
"kindStr": "type_section",
"name": "x_cpmd_section_wave_function_initialization",
"superNames": [
"section_single_configuration_calculation"
]
}, {
"description": "Contains information about the self-consistent field iteration.",
"kindStr": "type_section",
"name": "x_cpmd_section_scf",
"superNames": [
"section_single_configuration_calculation"
]
}, {
"description": "The final results after a single point calculation.",
"kindStr": "type_section",
"name": "x_cpmd_section_final_results",
"superNames": [
"section_single_configuration_calculation"
]
}, {
"description": "Contains information about the timings.",
"kindStr": "type_section",
"name": "x_cpmd_section_timing",
"superNames": [
"section_run"
]
}, {
"description": "Contains information printed at the end of a calculation.",
"kindStr": "type_section",
"name": "x_cpmd_section_end_information",
"superNames": [
"section_run"
]
......
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