Commits (5)
......@@ -276,8 +276,7 @@
"description":"dummy",
"name": "x_amber_dummy",
"superNames": [
"section_system",
"section_run"
"section_system"
],
"dtypeStr": "C",
"shape": []
......@@ -294,8 +293,7 @@
"description":"finline in mdin",
"name": "x_amber_mdin_finline",
"superNames": [
"section_system",
"section_run"
"section_system"
],
"dtypeStr": "C",
"shape": []
......
......@@ -121,26 +121,26 @@
"description": "Atom name of an atom in topology definition.",
"name": "x_charmm_atom_name",
"dtypeStr": "C",
"shape": [],
"shape": [],
"superNames": [
"section_atom_type"
]
]
}, {
"description": "Atom type of an atom in topology definition.",
"name": "x_charmm_atom_type",
"dtypeStr": "C",
"shape": [],
"shape": [],
"superNames": [
"section_atom_type"
]
]
}, {
"description": "Atom type of an atom in topology definition.",
"name": "x_charmm_atom_element",
"dtypeStr": "C",
"shape": [],
"shape": [],
"superNames": [
"section_atom_type"
]
]
}, {
"description": "Element symbol of an atom type.",
"dtypeStr": "C",
......@@ -426,8 +426,7 @@
"description":"dummy",
"name": "x_charmm_dummy",
"superNames": [
"section_system",
"section_run"
"section_system"
],
"dtypeStr": "C",
"shape": []
......@@ -1587,301 +1586,301 @@
"description": "charmm running environment and control parameters.",
"name": "x_charmm_inout_control_number_of_steps",
"dtypeStr": "C",
"shape": [],
"shape": [],
"superNames": [
"section_run",
"x_charmm_section_control_parameters"
]
]
}, {
"description": "charmm running environment and control parameters.",
"name": "x_charmm_inout_control_steps_per_cycle",
"dtypeStr": "C",
"shape": [],
"shape": [],
"superNames": [
"section_run",
"x_charmm_section_control_parameters"
]
]
}, {
"description": "charmm running environment and control parameters.",
"name": "x_charmm_inout_control_initial_temperature",
"dtypeStr": "C",
"shape": [],
"shape": [],
"superNames": [
"section_run",
"x_charmm_section_control_parameters"
]
]
}, {
"description": "charmm running environment and control parameters.",
"name": "x_charmm_inout_control_dielectric",
"dtypeStr": "C",
"shape": [],
"shape": [],
"superNames": [
"section_run",
"x_charmm_section_control_parameters"
]
]
}, {
"description": "charmm running environment and control parameters.",
"name": "x_charmm_inout_control_excluded_species_or_groups",
"dtypeStr": "C",
"shape": [],
"shape": [],
"superNames": [
"section_run",
"x_charmm_section_control_parameters"
]
]
}, {
"description": "charmm running environment and control parameters.",
"name": "x_charmm_inout_control_1_4_electrostatics_scale",
"dtypeStr": "C",
"shape": [],
"shape": [],
"superNames": [
"section_run",
"x_charmm_section_control_parameters"
]
]
}, {
"description": "charmm running environment and control parameters.",
"name": "x_charmm_inout_control_velocity_rescale_temp",
"dtypeStr": "C",
"shape": [],
"shape": [],
"superNames": [
"section_run",
"x_charmm_section_control_parameters"
]
]
}, {
"description": "charmm running environment and control parameters.",
"name": "x_charmm_inout_control_velocity_reassignment_freq",
"dtypeStr": "C",
"shape": [],
"shape": [],
"superNames": [
"section_run",
"x_charmm_section_control_parameters"
]
]
}, {
"description": "charmm running environment and control parameters.",
"name": "x_charmm_inout_control_velocity_reassignment_temp",
"dtypeStr": "C",
"shape": [],
"shape": [],
"superNames": [
"section_run",
"x_charmm_section_control_parameters"
]
]
}, {
"description": "charmm running environment and control parameters.",
"name": "x_charmm_inout_control_langevin_dynamics",
"dtypeStr": "C",
"shape": [],
"shape": [],
"superNames": [
"section_run",
"x_charmm_section_control_parameters"
]
]
}, {
"description": "charmm running environment and control parameters.",
"name": "x_charmm_inout_control_langevin_temperature",
"dtypeStr": "C",
"shape": [],
"shape": [],
"superNames": [
"section_run",
"x_charmm_section_control_parameters"
]
]
}, {
"description": "charmm running environment and control parameters.",
"name": "x_charmm_inout_control_langevin_integrator",
"dtypeStr": "C",
"shape": [],
"shape": [],
"superNames": [
"section_run",
"x_charmm_section_control_parameters"
]
]
}, {
"description": "charmm running environment and control parameters.",
"name": "x_charmm_inout_control_langevin_damping_coefficient_unit",
"dtypeStr": "C",
"shape": [],
"shape": [],
"superNames": [
"section_run",
"x_charmm_section_control_parameters"
]
]
}, {
"description": "charmm running environment and control parameters.",
"name": "x_charmm_inout_control_temperature_coupling",
"dtypeStr": "C",
"shape": [],
"shape": [],
"superNames": [
"section_run",
"x_charmm_section_control_parameters"
]
]
}, {
"description": "charmm running environment and control parameters.",
"name": "x_charmm_inout_control_coupling_temperature",
"dtypeStr": "C",
"shape": [],
"shape": [],
"superNames": [
"section_run",
"x_charmm_section_control_parameters"
]
]
}, {
"description": "charmm running environment and control parameters.",
"name": "x_charmm_inout_control_target_pressure",
"dtypeStr": "C",
"shape": [],
"shape": [],
"superNames": [
"section_run",
"x_charmm_section_control_parameters"
]
]
}, {
"description": "charmm running environment and control parameters.",
"name": "x_charmm_inout_control_langevin_oscillation_period",
"dtypeStr": "C",
"shape": [],
"shape": [],
"superNames": [
"section_run",
"x_charmm_section_control_parameters"
]
]
}, {
"description": "charmm running environment and control parameters.",
"name": "x_charmm_inout_control_langevin_decay_time",
"dtypeStr": "C",
"shape": [],
"shape": [],
"superNames": [
"section_run",
"x_charmm_section_control_parameters"
]
]
}, {
"description": "charmm running environment and control parameters.",
"name": "x_charmm_inout_control_langevin_piston_temperature",
"dtypeStr": "C",
"shape": [],
"shape": [],
"superNames": [
"section_run",
"x_charmm_section_control_parameters"
]
]
}, {
"description": "charmm running environment and control parameters.",
"name": "x_charmm_inout_control_pressure_control",
"dtypeStr": "C",
"shape": [],
"shape": [],
"superNames": [
"section_run",
"x_charmm_section_control_parameters"
]
]
}, {
"description": "charmm running environment and control parameters.",
"name": "x_charmm_inout_control_particle_mesh_ewald",
"dtypeStr": "C",
"shape": [],
"shape": [],
"superNames": [
"section_run",
"x_charmm_section_control_parameters"
]
]
}, {
"description": "charmm running environment and control parameters.",
"name": "x_charmm_inout_control_pme_tolerance",
"dtypeStr": "C",
"shape": [],
"shape": [],
"superNames": [
"section_run",
"x_charmm_section_control_parameters"
]
]
}, {
"description": "charmm running environment and control parameters.",
"name": "x_charmm_inout_control_pme_ewald_coefficient",
"dtypeStr": "C",
"shape": [],
"shape": [],
"superNames": [
"section_run",
"x_charmm_section_control_parameters"
]
]
}, {
"description": "charmm running environment and control parameters.",
"name": "x_charmm_inout_control_pme_interpolation_order",
"dtypeStr": "C",
"shape": [],
"shape": [],
"superNames": [
"section_run",
"x_charmm_section_control_parameters"
]
]
}, {
"description": "charmm running environment and control parameters.",
"name": "x_charmm_inout_control_pme_grid_dimensions",
"dtypeStr": "C",
"shape": [],
"shape": [],
"superNames": [
"section_run",
"x_charmm_section_control_parameters"
]
]
}, {
"description": "charmm running environment and control parameters.",
"name": "x_charmm_inout_control_pme_maximum_grid_spacing",
"dtypeStr": "C",
"shape": [],
"shape": [],
"superNames": [
"section_run",
"x_charmm_section_control_parameters"
]
]
}, {
"description": "charmm running environment and control parameters.",
"name": "x_charmm_inout_control_minimization",
"dtypeStr": "C",
"shape": [],
"shape": [],
"superNames": [
"section_run",
"x_charmm_section_control_parameters"
]
]
}, {
"description": "charmm running environment and control parameters.",
"name": "x_charmm_inout_control_verlet_integrator",
"dtypeStr": "C",
"shape": [],
"shape": [],
"superNames": [
"section_run",
"x_charmm_section_control_parameters"
]
]
}, {
"description": "charmm running environment and control parameters.",
"name": "x_charmm_inout_control_random_number_seed",
"dtypeStr": "C",
"shape": [],
"shape": [],
"superNames": [
"section_run",
"x_charmm_section_control_parameters"
]
]
}, {
"description": "charmm running environment and control parameters.",
"name": "x_charmm_inout_control_structure_file",
"dtypeStr": "C",
"shape": [],
"shape": [],
"superNames": [
"section_run",
"x_charmm_section_control_parameters"
]
]
}, {
"description": "charmm running environment and control parameters.",
"name": "x_charmm_inout_control_parameter_file",
"dtypeStr": "C",
"shape": [],
"shape": [],
"superNames": [
"section_run",
"x_charmm_section_control_parameters"
]
]
}, {
"description": "charmm running environment and control parameters.",
"name": "x_charmm_inout_control_number_of_parameters",
"dtypeStr": "i",
"shape": [],
"shape": [],
"superNames": [
"section_run",
"x_charmm_section_control_parameters"
]
]
}, {
"description": "charmm running environment and control parameters.",
"name": "x_charmm_inout_control_parameters",
"dtypeStr": "C",
"shape": [
"x_charmm_inout_control_number_of_parameters"
],
],
"superNames": [
"section_run",
"x_charmm_section_control_parameters"
]
]
}, {
"name": "x_charmm_section_atom_to_atom_type_ref",
"kindStr": "type_section",
......@@ -1903,8 +1902,7 @@
"description":"finline in mdin",
"name": "x_charmm_mdin_finline",
"superNames": [
"section_system",
"section_run"
"section_system"
],
"dtypeStr": "C",
"shape": []
......
......@@ -4384,7 +4384,9 @@
"kindStr": "type_section",
"name": "x_crystal_section_header",
"shape": [],
"superNames": []
"superNames": [
"section_run"
]
}, {
"description": "Information line.",
"kindStr": "type_section",
......@@ -4666,7 +4668,9 @@
"kindStr": "type_section",
"name": "x_crystal_section_process",
"shape": [],
"superNames": []
"superNames": [
"section_run"
]
}, {
"description": "ATOM N.AT. SHELL X(A) Y(A) Z(A) EXAD N.ELECT.",
"kindStr": "type_section",
......@@ -4693,7 +4697,9 @@
"description": "program called properties, output file begins.",
"kindStr": "type_section",
"name": "x_crystal_section_properties",
"superNames": []
"superNames": [
"section_run"
]
}, {
"description": "BAND INTEGRATED DOSS PER PROJECTION AND TOTAL. T.",
"kindStr": "type_section",
......
......@@ -1147,7 +1147,6 @@
"name": "x_exciting_number_of_atoms",
"shape": [],
"superNames": [
"section_run",
"section_system"
]
}, {
......@@ -1310,8 +1309,7 @@
"repeats": true,
"shape": [],
"superNames": [
"section_single_configuration_calculation",
"section_run"
"section_single_configuration_calculation"
]
}, {
"description": "scf iteration time",
......
......@@ -164,8 +164,7 @@
"name": "x_gaussian_program_termination_date",
"shape": [],
"superNames": [
"x_gaussian_section_times",
"section_run"
"x_gaussian_section_times"
]
}, {
"description": "-",
......@@ -173,8 +172,7 @@
"name": "x_gaussian_program_cpu_time",
"shape": [],
"superNames": [
"x_gaussian_section_times",
"section_run"
"x_gaussian_section_times"
]
}, {
"description": "section that contains coefficients for the hybrid DFT functionals",
......
......@@ -26,7 +26,7 @@
"name": "sample_id",
"dtypeStr": "C",
"shape": [],
"superNames": ["section_method"],
"superNames": ["section_sample"],
"units": ""
},
{
......
......@@ -252,8 +252,7 @@
"description":"dummy",
"name": "x_lammps_dummy",
"superNames": [
"section_topology",
"section_run"
"section_topology"
],
"dtypeStr": "C",
"shape": []
......
......@@ -35,6 +35,9 @@
"description": "References to frames in training configuration.",
"dtypeStr": "r",
"name": "x_lib_atoms_training_config_refs",
"referencedSections": [
"section_single_configuration_calculation"
],
"shape": [
"n_sparseX"
],
......
......@@ -24,6 +24,9 @@
"description": "Original cell from which the supercell for the DFT calculations was constructed",
"dtypeStr": "r",
"name": "x_phonopy_original_system_ref",
"referencedSections": [
"section_system"
],
"shape": [],
"superNames": [
"section_system"
......
......@@ -241,7 +241,7 @@
"dtypeStr": "i",
"name": "atom_species",
"repeats": true,
"shape": [],
"shape": [ "number_of_atoms" ],
"superNames": [
"section_system"
]
......@@ -1407,7 +1407,7 @@
"shape": [],
"superNames": [
"energy_component",
"section_single_configuration_calculation"
"section_energy_van_der_Waals"
]
}, {
"description": "This metadata stores the exchange-correlation (XC) energy.",
......@@ -1453,7 +1453,6 @@
"repeats": false,
"shape": [],
"superNames": [
"section_energy_van_der_Waals",
"energy_type_van_der_Waals"
],
"units": "J"
......@@ -2271,6 +2270,9 @@
"description": "Reference to a local section_method. If both method_to_method_ref and method_to_method_external_url are given, then method_to_method_ref is a local copy of the value contained in method_to_method_external_url. The kind of relationship between the method defined in the present section_method and the referenced one is described by method_to_method_kind.",
"dtypeStr": "r",
"name": "method_to_method_ref",
"referencedSections": [
"section_method"
],
"shape": [],
"superNames": [
"section_method_to_method_refs"
......@@ -3552,7 +3554,7 @@
"section_single_configuration_calculation"
]
}, {
"description": "Specifies the kind of smearing on the electron occupation used to calculate the free energy (see energy_free)\n\nValid values are:\n\n| Smearing kind | Description |\n| ------------------------- | --------------------------------- |\n| `\"empty\"` | No smearing is applied |\n| `\"gaussian\"` | Gaussian smearing |\n| `\"fermi\"` | Fermi smearing |\n| `\"marzari-vanderbilt\"` | Marzari-Vanderbilt smearing |\n| `\"methfessel-paxton\"` | Methfessel-Paxton smearing |\n| `\"tetrahedra\"` | Interpolation of state energies and occupations (ignores smearing_width) |",
"description": "Specifies the kind of smearing on the electron occupation used to calculate the free energy (see energy_free)\n\nValid values are:\n\n| Smearing kind | Description |\n| ------------------------- | --------------------------------- |\n| `\"empty\"` | No smearing is applied |\n| `\"gaussian\"` | Gaussian smearing |\n| `\"fermi\"` | Fermi smearing |\n| `\"marzari-vanderbilt\"` | Marzari-Vanderbilt smearing |\n| `\"methfessel-paxton\"` | Methfessel-Paxton smearing |\n| `\"gaussian-splines\"` | Gaussian spline smearing |\n| `\"tetrahedra\"` | Interpolation of state energies and occupations (ignores smearing_width) |",
"dtypeStr": "C",
"name": "smearing_kind",
"shape": [],
......
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