Commit 021ec969 authored by Mohamed, Fawzi Roberto (fawzi)'s avatar Mohamed, Fawzi Roberto (fawzi)
Browse files

to lowercase, public exploded

parent 4f5db678
{
"meta_name":"calculation_file_uri",
"meta_type":"type-value",
"meta_description":[
"Contains the nomad uri of a raw the data file connected to the current run. ",
"There should be an value for the main_file_uri and all ancillary ",
"files."],
"meta_parent_section":"section_run",
"meta_data_type":"string",
"meta_repeats":true
}
{
"meta_name":"calculation_gid",
"meta_type":"type-value",
"meta_description":"unique identifier of a calculation.",
"meta_parent_section":"calculation_context",
"meta_data_type":"string"
}
{
"meta_name":"calculation_method",
"meta_type":"type-value",
"meta_description":[
"String that uniquely represents the method used to calculate energy_total, If ",
"the present calculation_method_current is a perturbative method Y that uses ",
"method X as starting point, this string is automatically created as X@Y, where ",
"X is taken from calculation_method_current and Y from method_to_method_ref. In ",
"order to activate this, method_to_method_kind must have the value ",
"starting_point (see the [method_to_method_kind wiki ",
"page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/metho",
"d-to-method-kind))."],
"meta_parent_section":"section_method",
"meta_abstract_types":[
"derived_quantity"],
"meta_data_type":"string"
}
{
"meta_name":"calculation_method_current",
"meta_type":"type-value",
"meta_description":[
"String that represents the method used to calculate the energy_current. If the ",
"method is perturbative, this string does not describe the starting point ",
"method, the latter being referenced to by section_method_to_method_refs. For ",
"self-consistent field (SCF) ab initio calculations, for example, this is ",
"composed by concatenating xc_method_current and basis_set. See ",
"[calculation_method_current wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nom",
"ad-meta-info/wikis/metainfo/calculation-method-current) for the ",
"details."],
"meta_parent_section":"section_method",
"meta_abstract_types":[
"derived_quantity"],
"meta_data_type":"string"
}
{
"meta_name":"calculation_method_kind",
"meta_type":"type-value",
"meta_description":[
"Kind of method in calculation_method_current.\n",
"\n",
"Accepted values are:\n",
"\n",
"- absolute\n",
"- perturbative."],
"meta_parent_section":"section_method",
"meta_data_type":"string"
}
{
"meta_name":"calculation_pid",
"meta_type":"type-value",
"meta_description":"repository pid of this calculation",
"meta_parent_section":"section_calculation_info",
"meta_data_type":"string"
}
{
"meta_name":"calculation_to_calculation_external_url",
"meta_type":"type-value",
"meta_description":[
"URL used to reference an externally stored calculation. The kind of ",
"relationship between the present and the referenced ",
"section_single_configuration_calculation is specified by ",
"calculation_to_calculation_kind."],
"meta_parent_section":"section_calculation_to_calculation_refs",
"meta_data_type":"string",
"meta_repeats":true
}
{
"meta_name":"calculation_to_calculation_kind",
"meta_type":"type-value",
"meta_description":[
"String defining the relationship between the referenced ",
"section_single_configuration_calculation and the present ",
"section_single_configuration_calculation. Valid values are described in the ",
"[calculation_to_calculation_kind wiki page](https://gitlab.mpcdf.mpg.de/nomad-la",
"b/nomad-meta-info/wikis/metainfo/calculation-to-calculation-kind). Often ",
"calculations are connected, for instance, one calculation is a perturbation ",
"performed using a self-consistent field (SCF) calculation as starting point, or ",
"a simulated system is partitioned in regions with different but connected ",
"Hamiltonians (e.g., QM/MM, or a region treated via Kohn-Sham DFT embedded into ",
"a region treated via orbital-free DFT). Hence, the need of keeping track of ",
"these connected calculations. The referenced calculation is identified via ",
"calculation_to_calculation_ref (typically used for a calculation in the same ",
"section_run) or calculation_to_calculation_external_url."],
"meta_parent_section":"section_calculation_to_calculation_refs",
"meta_data_type":"string"
}
{
"meta_name":"calculation_to_calculation_ref",
"meta_type":"type-value",
"meta_description":[
"Reference to another calculation. If both this and ",
"calculation_to_calculation_external_url are given, then ",
"calculation_to_calculation_ref is a local copy of the URL given in ",
"calculation_to_calculation_external_url. The kind of relationship between the ",
"present and the referenced section_single_configuration_calculation is ",
"specified by calculation_to_calculation_kind."],
"meta_parent_section":"section_calculation_to_calculation_refs",
"meta_data_type":"reference",
"meta_repeats":true,
"meta_referenced_section":"section_single_configuration_calculation"
}
{
"meta_name":"calculation_to_folder_external_url",
"meta_type":"type-value",
"meta_description":[
"URL used to reference a folder containing external calculations. The kind of ",
"relationship between the present and the referenced ",
"section_single_configuration_calculation is specified by ",
"calculation_to_folder_kind."],
"meta_parent_section":"section_calculation_to_folder_refs",
"meta_data_type":"string",
"meta_repeats":true
}
{
"meta_name":"calculation_to_folder_kind",
"meta_type":"type-value",
"meta_description":[
"String defining the relationship between the referenced ",
"section_single_configuration_calculation and a folder containing ",
"calculations."],
"meta_parent_section":"section_calculation_to_folder_refs",
"meta_data_type":"string"
}
{
"meta_name":"calculation_upload_date",
"meta_type":"type-value",
"meta_description":[
"Upload date of the calculation, given as total number of milliseconds is the ",
"elapsed since the unix epoch (1 January 1970)"],
"meta_parent_section":"section_calculation_info",
"meta_data_type":"int64",
"meta_repeats":true
}
{
"meta_name":"calculation_uploader_name",
"meta_type":"type-value",
"meta_description":[
"Name of the uploader of this calculation, given as lastamen, ",
"firstname"],
"meta_parent_section":"section_calculation_info",
"meta_data_type":"string",
"meta_repeats":true
}
{
"meta_name":"choice",
"meta_type":"type-value",
"meta_description":[
"String that specifies the centering, origin and basis vector settings of the 3D ",
"space group that defines the symmetry group of the simulated physical system ",
"(see section_system). Values are as defined by ",
"spglib."],
"meta_parent_section":"section_symmetry",
"meta_abstract_types":[
"derived_quantity"],
"meta_data_type":"string"
}
{
"meta_name":"configuration_core",
"meta_type":"type-abstract",
"meta_description":"Properties defining the current configuration."
}
{
"meta_name":"configuration_periodic_dimensions",
"meta_type":"type-value",
"meta_description":[
"Array labeling which of the lattice vectors use periodic boundary conditions. ",
"Note for the parser developers: This value is not expected to be given for each ",
"section_single_configuration_calculation. It is assumed to be valid from the ",
"section_single_configuration_calculation where it is defined for all subsequent ",
"section_single_configuration_calculation in section_run, until ",
"redefined."],
"meta_parent_section":"section_system",
"meta_abstract_types":[
"configuration_core"],
"meta_data_type":"boolean",
"meta_dimension":[{
"meta_dimension_fixed":3
}],
"meta_repeats":true
}
{
"meta_name":"configuration_raw_gid",
"meta_type":"type-value",
"meta_description":[
"checksum of the configuration_core, i.e. the geometry of the system. The values ",
"are not normalized in any way so equivalent configurations might have different ",
"values"],
"meta_parent_section":"section_system",
"meta_data_type":"string"
}
{
"meta_name":"conserved_quantity",
"meta_type":"type-value",
"meta_description":[
"The values of a quantity that should be conserved, along a sequence of frames ",
"(i.e., a trajectory). A frame is one section_single_configuration_calculation), ",
"for example the total energy in the NVE ensemble. If not all frames have a ",
"value the indices of the frames that have a value are stored in ",
"frame_sequence_conserved_quantity_frames."],
"meta_parent_section":"section_frame_sequence",
"meta_data_type":"float",
"meta_units":"J"
}
{
"meta_name":"crystal_system",
"meta_type":"type-value",
"meta_description":[
"Name of the crystal system. Can be one of the following: triclinic, monoclinic, ",
"orthorhombic, tetragonal, trigonal, hexagonal or ",
"cubic."],
"meta_parent_section":"section_symmetry",
"meta_abstract_types":[
"derived_quantity"],
"meta_data_type":"string"
}
{
"meta_name":"dos_energies",
"meta_type":"type-value",
"meta_description":[
"Array containing the set of discrete energy values for the density ",
"(electronic-energy or vibrational energy) of states (DOS). This is the total ",
"DOS, see atom_projected_dos_energies and species_projected_dos_energies for ",
"partial density of states."],
"meta_parent_section":"section_dos",
"meta_data_type":"float",
"meta_dimension":[{
"meta_dimension_symbolic":"number_of_dos_values"
}],
"meta_units":"J"
}
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