Commit 924ba170 authored by Mohamed, Fawzi Roberto (fawzi)'s avatar Mohamed, Fawzi Roberto (fawzi)
Browse files

frame_sequence: adding support for different print intervals for different quantities

parent 85f53719
......@@ -1106,6 +1106,16 @@
"superNames": [
"error_estimate_contribution"
]
}, {
"description": "Array containing the strictly increasing indexes of the frames the frame_sequence_conserved_quantity values refers to. If not given it defaults to the trivial mapping 0,1,...",
"dtypeStr": "i",
"name": "frame_sequence_conserved_quantity_frames",
"shape": [
"number_of_conserved_quantity_evaluations_in_sequence"
],
"superNames": [
"section_frame_sequence"
]
}, {
"derived": true,
"description": "Average value of energy-like frame_sequence_conserved_quantity, and its standard deviation, over this sequence of frames (i.e., a trajectory, a frame is one section_single_configuration_calculation).",
......@@ -1119,11 +1129,11 @@
],
"units": "J"
}, {
"description": "Array containing the values of the energy-like conserved quantity, i.e., a quantity that should be conserved along the sequence of frames (i.e., a trajectory, a frame is one section_single_configuration_calculation), for example the total energy in the NVE ensemble.",
"description": "Array containing the values of the energy-like conserved quantity, i.e., a quantity that should be conserved along the 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.",
"dtypeStr": "f",
"name": "frame_sequence_conserved_quantity",
"shape": [
"number_of_frames_in_sequence"
"number_of_conserved_quantity_evaluations_in_sequence"
],
"superNames": [
"section_frame_sequence"
......@@ -1148,6 +1158,16 @@
"superNames": [
"section_frame_sequence"
]
}, {
"description": "Array containing the strictly increasing indexes of the frames the frame_sequence_kinetic_energy values refers to. If not given it defaults to the trivial mapping 0,1,...",
"dtypeStr": "i",
"name": "frame_sequence_kinetic_energy_frames",
"shape": [
"number_of_kinetic_energies_in_sequence"
],
"superNames": [
"section_frame_sequence"
]
}, {
"derived": true,
"description": "Average kinetic energy and its standard deviation over this sequence of frames (i.e., a trajectory, a frame is one section_single_configuration_calculation).",
......@@ -1161,11 +1181,11 @@
],
"units": "J"
}, {
"description": "Array containing the values of the kinetic energy along this sequence of frames (i.e., a trajectory, a frame is one section_single_configuration_calculation).",
"description": "Array containing the values of the kinetic energy along this sequence of frames (i.e., a trajectory, a frame is one section_single_configuration_calculation). If not all frames have a value the indices of the frames that have a value are stored in frame_sequence_kinetic_energy_frames.",
"dtypeStr": "f",
"name": "frame_sequence_kinetic_energy",
"shape": [
"number_of_frames_in_sequence"
"number_of_kinetic_energies_in_sequence"
],
"superNames": [
"section_frame_sequence"
......@@ -1184,6 +1204,16 @@
"superNames": [
"section_frame_sequence"
]
}, {
"description": "Array containing the strictly increasing indexes of the frames the frame_sequence_potential_energy value refers to. If not given it defaults to the trivial mapping 0,1,...",
"dtypeStr": "i",
"name": "frame_sequence_potential_energy_frames",
"shape": [
"number_of_potential_energies_in_sequence"
],
"superNames": [
"section_frame_sequence"
]
}, {
"derived": true,
"description": "Average potential energy and its standard deviation over this sequence of frames (i.e., a trajectory, a frame is one section_single_configuration_calculation). ",
......@@ -1197,16 +1227,26 @@
],
"units": "J"
}, {
"description": "Array containing the value of the potential energy along this sequence of frames (i.e., a trajectory, a frame is one section_single_configuration_calculation). This is equal to energy_total of the corresponding section_single_configuration_calculation and repeated here in a summary array for easier access.",
"description": "Array containing the value of the potential energy along this sequence of frames (i.e., a trajectory, a frame is one section_single_configuration_calculation). This is equal to energy_total of the corresponding section_single_configuration_calculation and repeated here in a summary array for easier access. If not all frames have a value the indices of the frames that have a value are stored in frame_sequence_potential_energy_frames.",
"dtypeStr": "f",
"name": "frame_sequence_potential_energy",
"shape": [
"number_of_frames_in_sequence"
"number_of_potential_energies_in_sequence"
],
"superNames": [
"section_frame_sequence"
],
"units": "J"
}, {
"description": "Array containing the strictly increasing indexes of the frames the frame_sequence_pressure value refers to. If not given it defaults to the trivial mapping 0,1,...",
"dtypeStr": "i",
"name": "frame_sequence_pressure_frames",
"shape": [
"number_of_pressure_evaluations_in_sequence"
],
"superNames": [
"section_frame_sequence"
]
}, {
"derived": true,
"description": "Average pressure (one third of the trace of the stress tensor) and standard deviation over this sequence of frames (i.e., a trajectory, a frame is one section_single_configuration_calculation).",
......@@ -1220,16 +1260,26 @@
],
"units": "Pa"
}, {
"description": "Array containing the values of the pressure (one third of the trace of the stress tensor) along this sequence of frames (a frame is one section_single_configuration_calculation).",
"description": "Array containing the values of the pressure (one third of the trace of the stress tensor) along this sequence of frames (a frame is one section_single_configuration_calculation). If not all frames have a value the indices of the frames that have a value are stored in frame_sequence_pressure_frames.",
"dtypeStr": "f",
"name": "frame_sequence_pressure",
"shape": [
"number_of_frames_in_sequence"
"number_of_pressure_evaluations_in_sequence"
],
"superNames": [
"section_frame_sequence"
],
"units": "Pa"
}, {
"description": "Array containing the strictly increasing indexes of the frames the frame_sequence_temperature value refers to. If not given it defaults to the trivial mapping 0,1,...",
"dtypeStr": "i",
"name": "frame_sequence_temperature_frames",
"shape": [
"number_of_temperatures_in_sequence"
],
"superNames": [
"section_frame_sequence"
]
}, {
"derived": true,
"description": "Average temperature and its standard deviation over this sequence of frames (i.e., a trajectory, a frame is one section_single_configuration_calculation).",
......@@ -1243,18 +1293,18 @@
],
"units": "K"
}, {
"description": "Array containing the values of the instantaneus temperature (a quantity, proportional to frame_sequence_kinetic_energy, whose ensemble average equals the thermodynamic temperature) along this sequence of frames (i.e., a trajectory, a frame is one section_single_configuration_calculation).",
"description": "Array containing the values of the instantaneus temperature (a quantity, proportional to frame_sequence_kinetic_energy, whose ensemble average equals the thermodynamic temperature) along this sequence of frames (i.e., a trajectory, a frame is one section_single_configuration_calculation). If not all frames have a value the indices of the frames that have a value are stored in frame_sequence_temperature_frames.",
"dtypeStr": "f",
"name": "frame_sequence_temperature",
"shape": [
"number_of_frames_in_sequence"
"number_of_temperatures_in_sequence"
],
"superNames": [
"section_frame_sequence"
],
"units": "K"
}, {
"description": "Time value along this sequence of frames (i.e., a trajectory, a frame is one section_single_configuration_calculation).",
"description": "Time along this sequence of frames (i.e., a trajectory, a frame is one section_single_configuration_calculation). Time start is arbitrary, but when a sequence is a continuation of another time should be continued too.",
"dtypeStr": "f",
"name": "frame_sequence_time",
"shape": [
......@@ -1275,6 +1325,16 @@
"superNames": [
"section_frame_sequence"
]
}, {
"description": "Array containing the strictly increasing indexes of the frames the frame_sequence_user_quantity refers to. If not given it defaults to the trivial mapping 0,1,...",
"dtypeStr": "i",
"name": "frame_sequence_user_quantity_frames",
"shape": [
"number_of_user_quantity_evaluations_in_sequence"
],
"superNames": [
"section_frame_sequence_user_quantity"
]
}, {
"description": "Descriptive name of a user-defined quantity, sampled along this sequence of frames (i.e., a trajectory, a frame is one section_single_configuration_calculation). Dedicated metadata are created for the conserved energy-like quantity (frame_sequence_conserved_quantity), the kinetic and potential energies (frame_sequence_kinetic_energy and frame_sequence_potential_energy), the instantaneous temperature (frame_sequence_temperature) and the pressure (frame_sequence_pressure). This metadata should be used for other quantities that are monitored along a sequence of frames.",
"dtypeStr": "C",
......@@ -1296,11 +1356,11 @@
"section_frame_sequence_user_quantity"
]
}, {
"description": "Array containing the values of the user-defined quantity defined in frame_sequence_user_quantity_name, evaluated along this sequence of frames (i.e., trajectory, a frame is one section_single_configuration_calculation).",
"description": "Array containing the values of the user-defined quantity defined in frame_sequence_user_quantity_name, evaluated along this sequence of frames (i.e., trajectory, a frame is one section_single_configuration_calculation). If not all frames have a value the indices of the frames that have a value are stored in frame_sequence_kinetic_energy_frames. If not all frames have a value the indices of the frames that have a value are stored in frame_sequence_kinetic_energy_frames.",
"dtypeStr": "f",
"name": "frame_sequence_user_quantity",
"shape": [
"number_of_frames_in_sequence",
"number_of_user_quantity_evaluations_in_sequence",
"number_of_frame_sequence_user_quantity_components"
],
"superNames": [
......@@ -1586,6 +1646,15 @@
"superNames": [
"section_basis_set"
]
}, {
"description": "The number of conserved quantity evaluation in this sequence (i.e., trajectory, a frame is one section_single_configuration_calculation), most likely equal to number_of_frames_in_sequence.",
"dtypeStr": "i",
"kindStr": "type_dimension",
"name": "number_of_conserved_quantity_evaluations_in_sequence",
"shape": [],
"superNames": [
"section_frame_sequence"
]
}, {
"description": "Number of energy values for the density of states (DOS).",
"dtypeStr": "i",
......@@ -1667,6 +1736,15 @@
"superNames": [
"section_basis_set_atom_centered"
]
}, {
"description": "The number of kinetic energy evaluations in this sequence (i.e., trajectory, a frame is one section_single_configuration_calculation), most likely equal to number_of_frames_in_sequence.",
"dtypeStr": "i",
"kindStr": "type_dimension",
"name": "number_of_kinetic_energies_in_sequence",
"shape": [],
"superNames": [
"section_frame_sequence"
]
}, {
"description": "Number of $l,m$ combinations for which atom projected density of states (DOS) are given.",
"dtypeStr": "i",
......@@ -1694,6 +1772,24 @@
"superNames": [
"section_species_projected_dos"
]
}, {
"description": "The number of potential energies evaluation in this sequence (i.e., trajectory, a frame is one section_single_configuration_calculation), most likely equal to number_of_frames_in_sequence.",
"dtypeStr": "i",
"kindStr": "type_dimension",
"name": "number_of_potential_energies_in_sequence",
"shape": [],
"superNames": [
"section_frame_sequence"
]
}, {
"description": "The number of pressure evaluations in this sequence (i.e., trajectory, a frame is one section_single_configuration_calculation), most likely equal to number_of_frames_in_sequence.",
"dtypeStr": "i",
"kindStr": "type_dimension",
"name": "number_of_pressure_evaluations_in_sequence",
"shape": [],
"superNames": [
"section_frame_sequence"
]
}, {
"description": "Number of performed self-consistent field (SCF) iterations at DFT level.",
"dtypeStr": "i",
......@@ -1731,6 +1827,24 @@
"superNames": [
"section_method"
]
}, {
"description": "The number of temperatures in this sequence (i.e., trajectory, a frame is one section_single_configuration_calculation), most likely equal to number_of_frames_in_sequence.",
"dtypeStr": "i",
"kindStr": "type_dimension",
"name": "number_of_temperatures_in_sequence",
"shape": [],
"superNames": [
"section_frame_sequence"
]
}, {
"description": "The number of evaluations of this user defined quantity in this sequence (i.e., trajectory, a frame is one section_single_configuration_calculation), most likely equal to number_of_frames_in_sequence.",
"dtypeStr": "i",
"kindStr": "type_dimension",
"name": "number_of_user_quantity_evaluations_in_sequence",
"shape": [],
"superNames": [
"section_frame_sequence_user_quantity"
]
}, {
"description": "Information on the parallelization of the program.",
"kindStr": "type_abstract_document_content",
......
Markdown is supported
0% or .
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment