Commit b8eac5e0 authored by Martina Stella's avatar Martina Stella
Browse files

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

parents 8779be6b b6ff212b
{
"type": "nomad_meta_info_1_0",
"description": "meta info used by the CPMD parser, all names are expected to start with x_cpmd_",
"dependencies": [ {
"relativePath": "common.nomadmetainfo.json"
}, {
"relativePath": "meta_types.nomadmetainfo.json"
}],
"metaInfos": [ {
"description": "CPMD run start time and date",
"dtypeStr": "C",
"name": "x_cpmd_start_datetime",
"shape": [],
"superNames": [
"section_run"
]
}, {
"description": "CPMD input file name.",
"dtypeStr": "C",
"name": "x_cpmd_input_file",
"shape": [],
"superNames": [
"section_run"
]
}, {
"description": "The user who launched this calculation.",
"dtypeStr": "C",
"name": "x_cpmd_run_user_name",
"shape": [],
"superNames": [
"section_run"
]
}, {
"description": "The host on which this calculation was made on.",
"dtypeStr": "C",
"name": "x_cpmd_run_host_name",
"shape": [],
"superNames": [
"section_run"
]
}]
}
......@@ -189,7 +189,7 @@
"name": "x_gaussian_energy_total_scf_iteration",
"shape": [],
"superNames": [
"x_gaussian_section_scf_iteration"
"section_scf_iteration"
],
"units": "J"
}, {
......@@ -198,7 +198,7 @@
"name": "x_gaussian_delta_energy_total_scf_iteration",
"shape": [],
"superNames": [
"x_gaussian_section_scf_iteration"
"section_scf_iteration"
],
"units": "J"
}, {
......@@ -207,7 +207,7 @@
"name": "x_gaussian_energy_total_scf_converged",
"shape": [],
"superNames": [
"x_gaussian_section_single_configuration_calculation"
"section_single_configuration_calculation"
],
"units": "J"
}, {
......@@ -216,23 +216,15 @@
"name": "x_gaussian_single_configuration_calculation_converged",
"shape": [],
"superNames": [
"x_gaussian_section_single_configuration_calculation"
"section_single_configuration_calculation"
]
}, {
"description": "Every gaussian_section_scf_iteration section represents a self-consistent field (SCF) iteration.",
"kindStr": "type_section",
"name": "x_gaussian_section_scf_iteration",
"shape": [],
"superNames": [
"x_gaussian_section_single_configuration_calculation"
]
}, {
"description": "Check for SCF convergence and writes the total energy value to backend",
"kindStr": "type_section",
"name": "x_gaussian_section_total_scf_one_geometry",
"shape": [],
"superNames": [
"x_gaussian_section_single_configuration_calculation"
"section_single_configuration_calculation"
]
}, {
"description": "section that contains the execution times of the run",
......@@ -241,13 +233,6 @@
"superNames": [
"section_run"
]
}, {
"description": "Every section_single_configuration_calculation contains the values computed during a *single configuration calculation*, i.e., a calculation performed on a given configuration of the system (as defined in section_system) and a given computational method (e.g., exchange-correlation method, basis sets, as defined in section_method).",
"kindStr": "type_section",
"name": "x_gaussian_section_single_configuration_calculation",
"superNames": [
"section_run"
]
}, {
"description": "Every section_system contains the properties required to describe the physical system simulated, e.g., the given atomic configuration, the definition of periodic cell (if present), external potentials.",
"kindStr": "type_section",
......@@ -261,7 +246,7 @@
"name": "x_gaussian_total_charge",
"shape": [],
"superNames": [
"x_gaussian_section_system"
"section_system"
]
}, {
"description": "Number of atoms of the system.",
......@@ -269,7 +254,7 @@
"name": "x_gaussian_natoms",
"shape": [],
"superNames": [
"x_gaussian_section_system"
"section_system"
]
}, {
"description": "Target (user-imposed) value of the spin multiplicity $M=2S+1$, where $S$ is the total spin. It is an integer value. This value is not necessarly the value obtained at the end of the calculation. See spin_S2 for the converged value of the spin moment.",
......@@ -277,7 +262,7 @@
"name": "x_gaussian_spin_target_multiplicity",
"shape": [],
"superNames": [
"x_gaussian_section_system"
"section_system"
]
}, {
"description": "Section containing the SCF converged value of $S^2$, and the value resulting from the annihilation of the first spin contaminant.",
......@@ -285,7 +270,7 @@
"name": "x_gaussian_section_real_spin_squared",
"shape": [],
"superNames": [
"x_gaussian_section_single_configuration_calculation"
"section_single_configuration_calculation"
]
}, {
"description": "Real value of spin squared.",
......@@ -346,7 +331,7 @@
"shape": [],
"name": "x_gaussian_section_atom_forces",
"superNames": [
"x_gaussian_section_single_configuration_calculation"
"section_single_configuration_calculation"
]
}, {
"description": "Some forces on the atoms (i.e. minus derivatives of some energy with respect to the atom position).",
......@@ -355,7 +340,7 @@
"name": "x_gaussian_atom_forces_type",
"repeats": true,
"superNames": [
"x_gaussian_section_single_configuration_calculation"
"section_single_configuration_calculation"
]
}, {
"description": "Information on the self-consistent field (SCF) procedure.",
......@@ -364,7 +349,7 @@
"repeats": true,
"shape": [],
"superNames": [
"x_gaussian_section_single_configuration_calculation"
"section_single_configuration_calculation"
]
}, {
"description": "Value of the total charge of the system (in electronic units).",
......@@ -689,7 +674,7 @@
"kindStr": "type_section",
"name": "x_gaussian_section_molecular_multipoles",
"superNames": [
"x_gaussian_section_single_configuration_calculation"
"section_single_configuration_calculation"
]
}, {
"description": "Specifies whether a geometry optimization is converged.",
......@@ -1025,6 +1010,44 @@
"superNames": [
"x_gaussian_section_atomic_masses"
]
}, {
"description": "Section containing electronic structure method.",
"kindStr": "type_section",
"name": "x_gaussian_section_elstruc_method",
"superNames": [
"settings_elstruc_method"
]
}, {
"description": "Name of electronic structure method.",
"dtypeStr": "C",
"name": "x_gaussian_elstruc_method_name",
"repeats": false,
"shape": [],
"superNames": [
"x_gaussian_section_elstruc_method"
]
}, {
"description": "Parameters connected with the definition of the electronic structure method.",
"kindStr": "type_abstract_document_content",
"name": "settings_elstruc_method",
"superNames": [
"settings_elstruc"
]
}, {
"description": "Parameters connected with the definition of the electronic structure *method*. *Method* can include, e.g., post Hartree-Fock methods",
"kindStr": "type_abstract_document_content",
"name": "settings_elstruc",
"superNames": [
"section_method"
]
}, {
"description": "electronic structure method, basis set, etc.",
"dtypeStr": "C",
"name": "x_gaussian_settings",
"shape": [],
"superNames": [
"section_method"
]
}
]
}
{
"type": "nomad_meta_info_1_0",
"description": "meta info used by the gulp parser. All names are expected to start with x_gulp_",
"dependencies": [ {
"relativePath": "common.nomadmetainfo.json"
}, {
"relativePath": "meta_types.nomadmetainfo.json"
}],
"metaInfos": [ ]
}
......@@ -508,6 +508,15 @@
"superNames": [
"x_octopus_input"
]
}, {
"description": "Octopus input parameter \"ConductivityFromForces\" of type \"logical\" in section \"Utilities::oct-conductivity_spectrum\"",
"dtypeStr": "b",
"name": "x_octopus_input_ConductivityFromForces",
"repeats": false,
"shape": [],
"superNames": [
"x_octopus_input"
]
}, {
"description": "Octopus input parameter \"ConductivitySpectrumTimeStepFactor\" of type \"integer\" in section \"Utilities::oct-conductivity_spectrum\"",
"dtypeStr": "C",
......@@ -1615,6 +1624,15 @@
"superNames": [
"x_octopus_input"
]
}, {
"description": "Octopus input parameter \"IonsTimeDependentDisplacements\" of type \"block\" in section \"Time-Dependent::Propagation\"",
"dtypeStr": "C",
"name": "x_octopus_input_IonsTimeDependentDisplacements",
"repeats": false,
"shape": [],
"superNames": [
"x_octopus_input"
]
}, {
"description": "Octopus input parameter \"KdotPCalcSecondOrder\" of type \"logical\" in section \"Linear Response::KdotP\"",
"dtypeStr": "b",
......@@ -2308,6 +2326,15 @@
"superNames": [
"x_octopus_input"
]
}, {
"description": "Octopus input parameter \"MixingPreconditioner\" of type \"logical\" in section \"SCF::Mixing\"",
"dtypeStr": "b",
"name": "x_octopus_input_MixingPreconditioner",
"repeats": false,
"shape": [],
"superNames": [
"x_octopus_input"
]
}, {
"description": "Octopus input parameter \"MixingScheme\" of type \"integer\" in section \"SCF::Mixing\"",
"dtypeStr": "C",
......@@ -2326,6 +2353,15 @@
"superNames": [
"x_octopus_input"
]
}, {
"description": "Octopus input parameter \"MixInterval\" of type \"integer\" in section \"SCF::Mixing\"",
"dtypeStr": "C",
"name": "x_octopus_input_MixInterval",
"repeats": false,
"shape": [],
"superNames": [
"x_octopus_input"
]
}, {
"description": "Octopus input parameter \"MixNumberSteps\" of type \"integer\" in section \"SCF::Mixing\"",
"dtypeStr": "C",
......@@ -3181,6 +3217,15 @@
"superNames": [
"x_octopus_input"
]
}, {
"description": "Octopus input parameter \"PCMQtotTol\" of type \"float\" in section \"Hamiltonian::PCM\"",
"dtypeStr": "f",
"name": "x_octopus_input_PCMQtotTol",
"repeats": false,
"shape": [],
"superNames": [
"x_octopus_input"
]
}, {
"description": "Octopus input parameter \"PCMRadiusScaling\" of type \"float\" in section \"Hamiltonian::PCM\"",
"dtypeStr": "f",
......@@ -3190,6 +3235,15 @@
"superNames": [
"x_octopus_input"
]
}, {
"description": "Octopus input parameter \"PCMRenormCharges\" of type \"logical\" in section \"Hamiltonian::PCM\"",
"dtypeStr": "b",
"name": "x_octopus_input_PCMRenormCharges",
"repeats": false,
"shape": [],
"superNames": [
"x_octopus_input"
]
}, {
"description": "Octopus input parameter \"PCMSmearingFactor\" of type \"float\" in section \"Hamiltonian::PCM\"",
"dtypeStr": "f",
......@@ -3325,6 +3379,15 @@
"superNames": [
"x_octopus_input"
]
}, {
"description": "Octopus input parameter \"PES_Flux_Gpoint_Upsample\" of type \"integer\" in section \"Time-Dependent::PhotoElectronSpectrum\"",
"dtypeStr": "C",
"name": "x_octopus_input_PES_Flux_Gpoint_Upsample",
"repeats": false,
"shape": [],
"superNames": [
"x_octopus_input"
]
}, {
"description": "Octopus input parameter \"PES_Flux_Kmax\" of type \"float\" in section \"Time-Dependent::PhotoElectronSpectrum\"",
"dtypeStr": "f",
......@@ -4585,6 +4648,33 @@
"superNames": [
"x_octopus_input"
]
}, {
"description": "Octopus input parameter \"TDFloquetDimension\" of type \"integer\" in section \"Time-Dependent::TD Output\"",
"dtypeStr": "C",
"name": "x_octopus_input_TDFloquetDimension",
"repeats": false,
"shape": [],
"superNames": [
"x_octopus_input"
]
}, {
"description": "Octopus input parameter \"TDFloquetFrequency\" of type \"float\" in section \"Time-Dependent::TD Output\"",
"dtypeStr": "f",
"name": "x_octopus_input_TDFloquetFrequency",
"repeats": false,
"shape": [],
"superNames": [
"x_octopus_input"
]
}, {
"description": "Octopus input parameter \"TDFloquetSample\" of type \"integer\" in section \"Time-Dependent::TD Output\"",
"dtypeStr": "C",
"name": "x_octopus_input_TDFloquetSample",
"repeats": false,
"shape": [],
"superNames": [
"x_octopus_input"
]
}, {
"description": "Octopus input parameter \"TDFreezeHXC\" of type \"logical\" in section \"Time-Dependent\"",
"dtypeStr": "b",
......@@ -4928,18 +5018,18 @@
"x_octopus_input"
]
}, {
"description": "Octopus input parameter \"Units\" of type \"integer\" in section \"Execution::Units\"",
"description": "Octopus input parameter \"UnitsXYZFiles\" of type \"integer\" in section \"Execution::Units\"",
"dtypeStr": "C",
"name": "x_octopus_input_Units",
"name": "x_octopus_input_UnitsXYZFiles",
"repeats": false,
"shape": [],
"superNames": [
"x_octopus_input"
]
}, {
"description": "Octopus input parameter \"UnitsXYZFiles\" of type \"integer\" in section \"Execution::Units\"",
"description": "Octopus input parameter \"Units\" of type \"integer\" in section \"Execution::Units\"",
"dtypeStr": "C",
"name": "x_octopus_input_UnitsXYZFiles",
"name": "x_octopus_input_Units",
"repeats": false,
"shape": [],
"superNames": [
......@@ -5717,6 +5807,15 @@
"superNames": [
"x_octopus_parserlog"
]
}, {
"description": "Octopus parser log entry \"ConductivityFromForces\" of type \"logical\" in section \"Utilities::oct-conductivity_spectrum\"",
"dtypeStr": "b",
"name": "x_octopus_parserlog_ConductivityFromForces",
"repeats": false,
"shape": [],
"superNames": [
"x_octopus_parserlog"
]
}, {
"description": "Octopus parser log entry \"ConductivitySpectrumTimeStepFactor\" of type \"integer\" in section \"Utilities::oct-conductivity_spectrum\"",
"dtypeStr": "C",
......@@ -6824,6 +6923,15 @@
"superNames": [
"x_octopus_parserlog"
]
}, {
"description": "Octopus parser log entry \"IonsTimeDependentDisplacements\" of type \"block\" in section \"Time-Dependent::Propagation\"",
"dtypeStr": "C",
"name": "x_octopus_parserlog_IonsTimeDependentDisplacements",
"repeats": false,
"shape": [],
"superNames": [
"x_octopus_parserlog"
]
}, {
"description": "Octopus parser log entry \"KdotPCalcSecondOrder\" of type \"logical\" in section \"Linear Response::KdotP\"",
"dtypeStr": "b",
......@@ -7517,6 +7625,15 @@
"superNames": [
"x_octopus_parserlog"
]
}, {
"description": "Octopus parser log entry \"MixingPreconditioner\" of type \"logical\" in section \"SCF::Mixing\"",
"dtypeStr": "b",
"name": "x_octopus_parserlog_MixingPreconditioner",
"repeats": false,
"shape": [],
"superNames": [
"x_octopus_parserlog"
]
}, {
"description": "Octopus parser log entry \"MixingScheme\" of type \"integer\" in section \"SCF::Mixing\"",
"dtypeStr": "C",
......@@ -7535,6 +7652,15 @@
"superNames": [
"x_octopus_parserlog"
]
}, {
"description": "Octopus parser log entry \"MixInterval\" of type \"integer\" in section \"SCF::Mixing\"",
"dtypeStr": "C",
"name": "x_octopus_parserlog_MixInterval",
"repeats": false,
"shape": [],
"superNames": [
"x_octopus_parserlog"
]
}, {
"description": "Octopus parser log entry \"MixNumberSteps\" of type \"integer\" in section \"SCF::Mixing\"",
"dtypeStr": "C",
......@@ -8390,6 +8516,15 @@
"superNames": [
"x_octopus_parserlog"
]
}, {
"description": "Octopus parser log entry \"PCMQtotTol\" of type \"float\" in section \"Hamiltonian::PCM\"",
"dtypeStr": "f",
"name": "x_octopus_parserlog_PCMQtotTol",
"repeats": false,
"shape": [],
"superNames": [
"x_octopus_parserlog"
]
}, {
"description": "Octopus parser log entry \"PCMRadiusScaling\" of type \"float\" in section \"Hamiltonian::PCM\"",
"dtypeStr": "f",
......@@ -8399,6 +8534,15 @@
"superNames": [
"x_octopus_parserlog"
]
}, {
"description": "Octopus parser log entry \"PCMRenormCharges\" of type \"logical\" in section \"Hamiltonian::PCM\"",
"dtypeStr": "b",
"name": "x_octopus_parserlog_PCMRenormCharges",
"repeats": false,
"shape": [],
"superNames": [
"x_octopus_parserlog"
]
}, {
"description": "Octopus parser log entry \"PCMSmearingFactor\" of type \"float\" in section \"Hamiltonian::PCM\"",
"dtypeStr": "f",
......@@ -8534,6 +8678,15 @@
"superNames": [
"x_octopus_parserlog"
]
}, {
"description": "Octopus parser log entry \"PES_Flux_Gpoint_Upsample\" of type \"integer\" in section \"Time-Dependent::PhotoElectronSpectrum\"",
"dtypeStr": "C",
"name": "x_octopus_parserlog_PES_Flux_Gpoint_Upsample",
"repeats": false,
"shape": [],
"superNames": [
"x_octopus_parserlog"
]
}, {
"description": "Octopus parser log entry \"PES_Flux_Kmax\" of type \"float\" in section \"Time-Dependent::PhotoElectronSpectrum\"",
"dtypeStr": "f",
......@@ -9794,6 +9947,33 @@
"superNames": [
"x_octopus_parserlog"
]
}, {
"description": "Octopus parser log entry \"TDFloquetDimension\" of type \"integer\" in section \"Time-Dependent::TD Output\"",
"dtypeStr": "C",
"name": "x_octopus_parserlog_TDFloquetDimension",
"repeats": false,
"shape": [],
"superNames": [
"x_octopus_parserlog"
]
}, {
"description": "Octopus parser log entry \"TDFloquetFrequency\" of type \"float\" in section \"Time-Dependent::TD Output\"",
"dtypeStr": "f",
"name": "x_octopus_parserlog_TDFloquetFrequency",
"repeats": false,
"shape": [],
"superNames": [
"x_octopus_parserlog"
]
}, {
"description": "Octopus parser log entry \"TDFloquetSample\" of type \"integer\" in section \"Time-Dependent::TD Output\"",
"dtypeStr": "C",
"name": "x_octopus_parserlog_TDFloquetSample",
"repeats": false,
"shape": [],
"superNames": [
"x_octopus_parserlog"
]
}, {
"description": "Octopus parser log entry \"TDFreezeHXC\" of type \"logical\" in section \"Time-Dependent\"",
"dtypeStr": "b",
......@@ -10137,18 +10317,18 @@
"x_octopus_parserlog"
]
}, {
"description": "Octopus parser log entry \"Units\" of type \"integer\" in section \"Execution::Units\"",
"description": "Octopus parser log entry \"UnitsXYZFiles\" of type \"integer\" in section \"Execution::Units\"",
"dtypeStr": "C",
"name": "x_octopus_parserlog_Units",
"name": "x_octopus_parserlog_UnitsXYZFiles",
"repeats": false,
"shape": [],
"superNames": [
"x_octopus_parserlog"
]
}, {
"description": "Octopus parser log entry \"UnitsXYZFiles\" of type \"integer\" in section \"Execution::Units\"",
"description": "Octopus parser log entry \"Units\" of type \"integer\" in section \"Execution::Units\"",
"dtypeStr": "C",
"name": "x_octopus_parserlog_UnitsXYZFiles",
"name": "x_octopus_parserlog_Units",
"repeats": false,
"shape": [],
"superNames": [
......@@ -10419,8 +10599,6 @@
"description": "section describing Octopus inputfile parser log output",
"kindStr": "type_abstract_document_content",
"name": "x_octopus_parserlog",
"repeats": false,
"shape": [],
"superNames": [
"section_run"
]
......
{
"type": "nomad_meta_info_1_0",
"description": "meta info used by the octopus parser, all names are expected to start with octopus_",
"description": "meta info used by the octopus parser, all names are expected to start with x_octopus_",
"dependencies": [ {
"relativePath": "common.nomadmetainfo.json"
}, {
......
{
"type": "nomad_meta_info_1_0",
"description": "meta info used by the siesta parser. All names are expected to start with x_siesta_",
"dependencies": [ {
"relativePath": "common.nomadmetainfo.json"