Commit df23f778 authored by Sommerregen's avatar Sommerregen
Browse files

Revised newly added metadata (thermodynamic properties)

parent e58df884
...@@ -1753,7 +1753,7 @@ ...@@ -1753,7 +1753,7 @@
"units": "N" "units": "N"
}, },
{ {
"description": "Helmholz free energy per unit cell at constant volume.", "description": "Stores the Helmholtz free energy per unit cell at constant volume of a thermodynamic calculation.",
"dtypeStr": "f", "dtypeStr": "f",
"name": "helmholz_free_energy", "name": "helmholz_free_energy",
"shape": [ "shape": [
...@@ -2280,7 +2280,7 @@ ...@@ -2280,7 +2280,7 @@
] ]
}, },
{ {
"description": "Number of thermal properties values.", "description": "Gives the number of thermal properties values available in section_thermodynamical_properties.",
"dtypeStr": "i", "dtypeStr": "i",
"kindStr": "type_dimension", "kindStr": "type_dimension",
"name": "number_of_thermodynamical_property_values", "name": "number_of_thermodynamical_property_values",
...@@ -2541,7 +2541,7 @@ ...@@ -2541,7 +2541,7 @@
] ]
}, },
{ {
"description": "Type of method used to do the sampling.\n\nAllowed values are:\n\n| Sampling method | Description |\n| ------------------------------ | -------------------------------- |\n| `\"geometry_optimization\"` | Geometry optimization |\n| `\"molecular_dynamics\"` | Molecular dynamics |\n| `\"montecarlo\"` | (Metropolis) Monte Carlo |\n| `\"steered_molecular_dynamics\"` | Steered molecular dynamics (with time dependent external forces) |\n| `\"meta_dynamics\"` | Biased molecular dynamics with history-dependent Hamiltonian |\n| `\"wang_landau_montecarlo\"` | Monte Carlo according to the Wang-Landau formulation. |\n| `\"blue_moon\"` | Blue Moon sampling |\n| `\"langevin_dynamics\"` | Langevin dynamics |", "description": "Type of method used to do the sampling.\n\nAllowed values are:\n\n| Sampling method | Description |\n| ------------------------------ | -------------------------------- |\n| `\"geometry_optimization\"` | Geometry optimization |\n| `\"molecular_dynamics\"` | Molecular dynamics |\n| `\"montecarlo\"` | (Metropolis) Monte Carlo |\n| `\"steered_molecular_dynamics\"` | Steered molecular dynamics (with time dependent external forces) |\n| `\"meta_dynamics\"` | Biased molecular dynamics with history-dependent Hamiltonian |\n| `\"wang_landau_montecarlo\"` | Monte Carlo according to the Wang-Landau formulation. |\n| `\"blue_moon\"` | Blue Moon sampling |\n| `\"langevin_dynamics\"` | Langevin dynamics |\n| `\"taylor_expansion\"` | Taylor expansion of the potential energy surface |",
"dtypeStr": "C", "dtypeStr": "C",
"name": "sampling_method", "name": "sampling_method",
"shape": [], "shape": [],
...@@ -2550,7 +2550,7 @@ ...@@ -2550,7 +2550,7 @@
] ]
}, },
{ {
"description": "Order upto which the potential energy surface was expanded to in a taylor expansion", "description": "Order up to which the potential energy surface was expanded to in a Taylor expansion (see sampling_method).",
"dtypeStr": "i", "dtypeStr": "i",
"name": "sampling_method_expansion_order", "name": "sampling_method_expansion_order",
"shape": [], "shape": [],
...@@ -2559,7 +2559,7 @@ ...@@ -2559,7 +2559,7 @@
] ]
}, },
{ {
"description": "The matrix that tranforms the unitcell into the suprecell in which the actual calculation is performed", "description": "Specifies the matrix that transforms the unit-cell into the super-cell in which the actual calculation is performed.",
"dtypeStr": "i", "dtypeStr": "i",
"name": "SC_matrix", "name": "SC_matrix",
"shape": [ "shape": [
...@@ -2836,7 +2836,7 @@ ...@@ -2836,7 +2836,7 @@
] ]
}, },
{ {
"description": "Thermodynamical properties", "description": "Section that defines thermodynamical properties about the system in a section_frame_sequence.",
"kindStr": "type_section", "kindStr": "type_section",
"name": "section_thermodynamical_properties", "name": "section_thermodynamical_properties",
"superNames": [ "superNames": [
...@@ -3306,7 +3306,7 @@ ...@@ -3306,7 +3306,7 @@
] ]
}, },
{ {
"description": "Method used to calculate the thermodynamic quantities. Valid values are harmonic", "description": "Method used to calculate the thermodynamic quantities.\n\nValid values:\n\n * harmonic",
"dtypeStr": "C", "dtypeStr": "C",
"name": "thermodynamical_properties_calculation_method", "name": "thermodynamical_properties_calculation_method",
"superNames": [ "superNames": [
...@@ -3314,7 +3314,7 @@ ...@@ -3314,7 +3314,7 @@
] ]
}, },
{ {
"description": "Heat capacity per cell unit at constant volume", "description": "Stores the heat capacity per cell unit at constant volume.",
"dtypeStr": "f", "dtypeStr": "f",
"name": "thermodynamical_property_heat_capacity_C_v", "name": "thermodynamical_property_heat_capacity_C_v",
"shape": [ "shape": [
...@@ -3326,7 +3326,7 @@ ...@@ -3326,7 +3326,7 @@
"units": "J*K**(-1)" "units": "J*K**(-1)"
}, },
{ {
"description": "Temperatures at which properties such as the Helmholz free energy are calculated", "description": "Specifies the temperatures at which properties such as the Helmholtz free energy are calculated.",
"dtypeStr": "f", "dtypeStr": "f",
"name": "thermodynamical_property_temperature", "name": "thermodynamical_property_temperature",
"shape": [ "shape": [
...@@ -3593,7 +3593,7 @@ ...@@ -3593,7 +3593,7 @@
] ]
}, },
{ {
"description": "Vibrational free energy per unit cell at constant volume. It does not contain the ", "description": "Holds the vibrational free energy per unit cell at constant volume.",
"dtypeStr": "f", "dtypeStr": "f",
"name": "vibrational_free_energy_at_constant_volume", "name": "vibrational_free_energy_at_constant_volume",
"shape": [ "shape": [
......
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