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Commit e22e6e76 authored by Pardini, Lorenzo (lopa)'s avatar Pardini, Lorenzo (lopa)
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added section_strain_diagram and relative metadata

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meta_info/nomad_meta_info/elastic.nomadmetainfo.json
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......@@ -14,11 +14,11 @@
"superNames": [
"section_method" ]
}, {
"description": "contains the values computed during a calculation performed on a given configuration of the system",
"description": "section collecting the data of the strain diagrams",
"kindStr": "type_section",
"name": "x_elastic_section_single_configuration_calculation",
"name": "x_elastic_section_strain_diagrams",
"superNames": [
"section_run"
"section_single_configuration_calculation"
]
}, {
"description": "number of deformed structures equally spaced in strain, which are generated between the maximum negative strain and the maximum positive one",
......@@ -26,190 +26,48 @@
"name": "x_elastic_number_of_deformations",
"shape": [],
"superNames": [
"section_single_configuration_calculation" ]
}, {
"description": "Values of the strain for which the energy is calculated",
"dtypeStr": "f",
"name": "x_elastic_energy_strain_eta_values",
"shape": [
"x_elastic_number_of_deformations",
"x_elastic_number_of_distorted_structures"
],
"superNames": [
"section_single_configuration_calculation" ]
}, {
"description": "energy values as a function of the strain",
"dtypeStr": "f",
"name": "x_elastic_energy_strain_energy_values",
"shape": [
"x_elastic_number_of_deformations",
"x_elastic_number_of_distorted_structures"
],
"superNames": [
"section_single_configuration_calculation" ]
}, {
"description": "Second order polinomial fit of the derivative of the energy with respect to the lagrangian stress",
"dtypeStr": "f",
"name": "x_elastic_d2E_d2E_values_2nd",
"shape": [
"x_elastic_number_of_deformations",
"x_elastic_d2E_number_of_eta_polinomial_2nd"
],
"superNames": [
"section_single_configuration_calculation" ]
}, {
"description": "Fourth order polinomial fit of the derivative of the energy with respect to the lagrangian stress",
"dtypeStr": "f",
"name": "x_elastic_d2E_d2E_values_4th",
"shape": [
"x_elastic_number_of_deformations",
"x_elastic_d2E_number_of_eta_polinomial_4th"
],
"superNames": [
"section_single_configuration_calculation" ]
}, {
"description": "Sixth order polinomial fit of the derivative of the energy with respect to the lagrangian stress",
"dtypeStr": "f",
"name": "x_elastic_d2E_d2E_values_6th",
"shape": [
"x_elastic_number_of_deformations",
"x_elastic_d2E_number_of_eta_polinomial_6th"
],
"superNames": [
"section_single_configuration_calculation" ]
}, {
"description": "Strain values of the second order polinomial fit of the derivative of the energy with respect to the lagrangian stress",
"dtypeStr": "f",
"name": "x_elastic_d2E_eta_values_2nd",
"shape": [
"x_elastic_number_of_deformations",
"x_elastic_d2E_number_of_eta_polinomial_2nd"
],
"superNames": [
"section_single_configuration_calculation" ]
}, {
"description": "Strain values of the fourth order polinomial fit of the derivative of the energy with respect to the lagrangian stress",
"dtypeStr": "f",
"name": "x_elastic_d2E_eta_values_4th",
"shape": [
"x_elastic_number_of_deformations",
"x_elastic_d2E_number_of_eta_polinomial_4th"
],
"superNames": [
"section_single_configuration_calculation" ]
}, {
"description": "Strain values of the sixth order polinomial fit of the derivative of the energy with respect to the lagrangian stress",
"dtypeStr": "f",
"name": "x_elastic_d2E_eta_values_6th",
"shape": [
"x_elastic_number_of_deformations",
"x_elastic_d2E_number_of_eta_polinomial_6th"
],
"superNames": [
"section_single_configuration_calculation" ]
}, {
"description": "Cross-validation error for the second order polinomial fit of the derivative of the energy with respect to the lagrangian stress",
"dtypeStr": "f",
"name": "x_elastic_cross_cross_values_2nd",
"shape": [
"x_elastic_number_of_deformations",
"x_elastic_cross_number_of_eta_polinomial_2nd"
],
"superNames": [
"section_single_configuration_calculation" ]
}, {
"description": "Cross-validation error for the fourth order polinomial fit of the derivative of the energy with respect to the lagrangian stress",
"dtypeStr": "f",
"name": "x_elastic_cross_cross_values_4th",
"shape": [
"x_elastic_number_of_deformations",
"x_elastic_cross_number_of_eta_polinomial_4th"
],
"superNames": [
"section_single_configuration_calculation" ]
}, {
"description": "Cross-validation error for the sixth order polinomial fit of the derivative of the energy with respect to the lagrangian stress",
"dtypeStr": "f",
"name": "x_elastic_cross_cross_values_6th",
"shape": [
"x_elastic_number_of_deformations",
"x_elastic_cross_number_of_eta_polinomial_6th"
],
"superNames": [
"section_single_configuration_calculation" ]
}, {
"description": "Strain values for the cross-validation error of the second order polinomial fit of the derivative of the energy with respect to the lagrangian stress",
"dtypeStr": "f",
"name": "x_elastic_cross_eta_values_2nd",
"shape": [
"x_elastic_number_of_deformations",
"x_elastic_cross_number_of_eta_polinomial_2nd"
],
"superNames": [
"section_single_configuration_calculation" ]
"section_method" ]
}, {
"description": "Strain values for the cross-validation error of the fourth order polinomial fit of the derivative of the energy with respect to the lagrangian stress",
"description": "Values of the energy/d2E/cross (depending on the value of x_elastic_strain_diagram_type)",
"dtypeStr": "f",
"name": "x_elastic_cross_eta_values_4th",
"name": "x_elastic_strain_diagram_values",
"shape": [
"x_elastic_number_of_deformations",
"x_elastic_cross_number_of_eta_polinomial_4th"
"x_elastic_strain_diagram_number_of_eta"
],
"superNames": [
"section_single_configuration_calculation" ]
"x_elastic_section_strain_diagrams" ]
}, {
"description": "Strain values for the cross-validation error of the sixth order polinomial fit of the derivative of the energy with respect to the lagrangian stress",
"description": "eta values used the strain diagrams",
"dtypeStr": "f",
"name": "x_elastic_cross_eta_values_6th",
"name": "x_elastic_strain_diagram_eta_values",
"shape": [
"x_elastic_number_of_deformations",
"x_elastic_cross_number_of_eta_polinomial_6th"
"x_elastic_strain_diagram_number_of_eta"
],
"superNames": [
"section_single_configuration_calculation" ]
}, {
"description": "Number of strain values used for the sixth order polinomial fit of the derivative of the energy with respect to the lagrangian stress",
"dtypeStr": "i",
"name": "x_elastic_d2E_number_of_eta_polinomial_6th",
"shape": [],
"superNames": [
"section_single_configuration_calculation" ]
"x_elastic_section_strain_diagrams" ]
}, {
"description": "Number of strain values used for the fourth order polinomial fit of the derivative of the energy with respect to the lagrangian stress",
"description": "Number of strain values used in the strain diagram",
"dtypeStr": "i",
"name": "x_elastic_d2E_number_of_eta_polinomial_4th",
"name": "x_elastic_strain_diagram_number_of_eta",
"shape": [],
"superNames": [
"section_single_configuration_calculation" ]
"x_elastic_section_strain_diagrams" ]
}, {
"description": "Number of strain values used for the second order polinomial fit of the derivative of the energy with respect to the lagrangian stress",
"dtypeStr": "i",
"name": "x_elastic_d2E_number_of_eta_polinomial_2nd",
"shape": [],
"superNames": [
"section_single_configuration_calculation" ]
}, {
"description": "Number of strain values used for the cross validation of the sixth order polinomial fit of the derivative of the energy with respect to the lagrangian stress",
"dtypeStr": "i",
"name": "x_elastic_cross_number_of_eta_polinomial_6th",
"shape": [],
"superNames": [
"section_single_configuration_calculation" ]
}, {
"description": "Number of strain values used for the cross validation of the fourth order polinomial fit of the derivative of the energy with respect to the lagrangian stress",
"dtypeStr": "i",
"name": "x_elastic_cross_number_of_eta_polinomial_4th",
"description": "Kind of strain diagram. Possible values are: energy; cross (cross-validation error); d2E (second derivative of the energy wrt the strain)",
"dtypeStr": "C",
"name": "x_elastic_strain_diagram_type",
"shape": [],
"superNames": [
"section_single_configuration_calculation" ]
"x_elastic_section_strain_diagrams" ]
}, {
"description": "Number of strain values used for the cross validation of the second order polinomial fit of the derivative of the energy with respect to the lagrangian stress",
"description": "Order of the polinomial fit",
"dtypeStr": "i",
"name": "x_elastic_cross_number_of_eta_polinomial_2nd",
"name": "x_elastic_strain_diagram_polinomial_fit_order",
"shape": [],
"superNames": [
"section_single_configuration_calculation" ]
"x_elastic_section_strain_diagrams" ]
}, {
"description": "Symmetry of the second-order elastic constant matrix in Voigt notation",
"dtypeStr": "C",
......@@ -349,7 +207,7 @@
"shape": [
"x_elastic_number_of_deformations",6],
"superNames": [
"section_single_configuration_calculation" ]
"section_method" ]
}, {
"description": "Method of calculation",
"dtypeStr": "C",
......
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