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Commit f8364d31 authored by Pardini, Lorenzo (lopa)'s avatar Pardini, Lorenzo (lopa)
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changed section to single_conf_calc

parent e7f81448
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meta_info/nomad_meta_info/elastic.nomadmetainfo.json
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......@@ -26,7 +26,7 @@
"name": "x_elastic_number_of_deformations",
"shape": [],
"superNames": [
"x_elastic_section_single_configuration_calculation" ]
"section_single_configuration_calculation" ]
}, {
"description": "Values of the strain for which the energy is calculated",
"dtypeStr": "f",
......@@ -36,7 +36,7 @@
"x_elastic_number_of_distorted_structures"
],
"superNames": [
"x_elastic_section_single_configuration_calculation" ]
"section_single_configuration_calculation" ]
}, {
"description": "energy values as a function of the strain",
"dtypeStr": "f",
......@@ -46,7 +46,7 @@
"x_elastic_number_of_distorted_structures"
],
"superNames": [
"x_elastic_section_single_configuration_calculation" ]
"section_single_configuration_calculation" ]
}, {
"description": "Second order polinomial fit of the derivative of the energy with respect to the lagrangian stress",
"dtypeStr": "f",
......@@ -56,7 +56,7 @@
"x_elastic_d2E_number_of_eta_polinomial_2nd"
],
"superNames": [
"x_elastic_section_single_configuration_calculation" ]
"section_single_configuration_calculation" ]
}, {
"description": "Fourth order polinomial fit of the derivative of the energy with respect to the lagrangian stress",
"dtypeStr": "f",
......@@ -66,7 +66,7 @@
"x_elastic_d2E_number_of_eta_polinomial_4th"
],
"superNames": [
"x_elastic_section_single_configuration_calculation" ]
"section_single_configuration_calculation" ]
}, {
"description": "Sixth order polinomial fit of the derivative of the energy with respect to the lagrangian stress",
"dtypeStr": "f",
......@@ -76,7 +76,7 @@
"x_elastic_d2E_number_of_eta_polinomial_6th"
],
"superNames": [
"x_elastic_section_single_configuration_calculation" ]
"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",
......@@ -86,7 +86,7 @@
"x_elastic_d2E_number_of_eta_polinomial_2nd"
],
"superNames": [
"x_elastic_section_single_configuration_calculation" ]
"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",
......@@ -96,7 +96,7 @@
"x_elastic_d2E_number_of_eta_polinomial_4th"
],
"superNames": [
"x_elastic_section_single_configuration_calculation" ]
"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",
......@@ -106,7 +106,7 @@
"x_elastic_d2E_number_of_eta_polinomial_6th"
],
"superNames": [
"x_elastic_section_single_configuration_calculation" ]
"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",
......@@ -116,7 +116,7 @@
"x_elastic_cross_number_of_eta_polinomial_2nd"
],
"superNames": [
"x_elastic_section_single_configuration_calculation" ]
"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",
......@@ -126,7 +126,7 @@
"x_elastic_cross_number_of_eta_polinomial_4th"
],
"superNames": [
"x_elastic_section_single_configuration_calculation" ]
"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",
......@@ -136,7 +136,7 @@
"x_elastic_cross_number_of_eta_polinomial_6th"
],
"superNames": [
"x_elastic_section_single_configuration_calculation" ]
"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",
......@@ -146,7 +146,7 @@
"x_elastic_cross_number_of_eta_polinomial_2nd"
],
"superNames": [
"x_elastic_section_single_configuration_calculation" ]
"section_single_configuration_calculation" ]
}, {
"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",
"dtypeStr": "f",
......@@ -156,7 +156,7 @@
"x_elastic_cross_number_of_eta_polinomial_4th"
],
"superNames": [
"x_elastic_section_single_configuration_calculation" ]
"section_single_configuration_calculation" ]
}, {
"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",
"dtypeStr": "f",
......@@ -166,7 +166,7 @@
"x_elastic_cross_number_of_eta_polinomial_6th"
],
"superNames": [
"x_elastic_section_single_configuration_calculation" ]
"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",
......@@ -174,56 +174,56 @@
"name": "x_elastic_d2E_number_of_eta_polinomial_6th",
"shape": [],
"superNames": [
"x_elastic_section_single_configuration_calculation" ]
"section_single_configuration_calculation" ]
}, {
"description": "Number of strain values used for the fourth 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_4th",
"shape": [],
"superNames": [
"x_elastic_section_single_configuration_calculation" ]
"section_single_configuration_calculation" ]
}, {
"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": [
"x_elastic_section_single_configuration_calculation" ]
"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": [
"x_elastic_section_single_configuration_calculation" ]
"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",
"shape": [],
"superNames": [
"x_elastic_section_single_configuration_calculation" ]
"section_single_configuration_calculation" ]
}, {
"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",
"dtypeStr": "i",
"name": "x_elastic_cross_number_of_eta_polinomial_2nd",
"shape": [],
"superNames": [
"x_elastic_section_single_configuration_calculation" ]
"section_single_configuration_calculation" ]
}, {
"description": "Symmetry of the second-order elastic constant matrix in Voigt notation",
"dtypeStr": "C",
"name": "x_elastic_2nd_order_constants_notation_matrix",
"shape": [6,6],
"superNames": [
"x_elastic_section_single_configuration_calculation" ]
"section_single_configuration_calculation" ]
}, {
"description": "Elastic constant (stiffness) matrix in GPa",
"dtypeStr": "f",
"name": "x_elastic_2nd_order_constants_matrix",
"shape": [6,6],
"superNames": [
"x_elastic_section_single_configuration_calculation" ],
"section_single_configuration_calculation" ],
"units": "G-Pa"
}, {
"description": "Elastic compliance matrix in 1/GPa",
......@@ -231,7 +231,7 @@
"name": "x_elastic_2nd_order_constants_compliance_matrix",
"shape": [6,6],
"superNames": [
"x_elastic_section_single_configuration_calculation" ],
"section_single_configuration_calculation" ],
"units": "G-Pa_1"
}, {
"description": "Voigt bulk modulus",
......@@ -239,7 +239,7 @@
"name": "x_elastic_Voigt_bulk_modulus",
"shape": [],
"superNames": [
"x_elastic_section_single_configuration_calculation" ],
"section_single_configuration_calculation" ],
"units": "G-Pa"
}, {
"description": "Voigt shear modulus",
......@@ -247,7 +247,7 @@
"name": "x_elastic_Voigt_shear_modulus",
"shape": [],
"superNames": [
"x_elastic_section_single_configuration_calculation" ],
"section_single_configuration_calculation" ],
"units": "G-Pa"
}, {
"description": "Reuss bulk modulus",
......@@ -255,7 +255,7 @@
"name": "x_elastic_Reuss_bulk_modulus",
"shape": [],
"superNames": [
"x_elastic_section_single_configuration_calculation" ],
"section_single_configuration_calculation" ],
"units": "G-Pa"
}, {
"description": "Reuss shear modulus",
......@@ -263,7 +263,7 @@
"name": "x_elastic_Reuss_shear_modulus",
"shape": [],
"superNames": [
"x_elastic_section_single_configuration_calculation" ],
"section_single_configuration_calculation" ],
"units": "G-Pa"
}, {
"description": "Hill bulk modulus",
......@@ -271,7 +271,7 @@
"name": "x_elastic_Hill_bulk_modulus",
"shape": [],
"superNames": [
"x_elastic_section_single_configuration_calculation" ],
"section_single_configuration_calculation" ],
"units": "G-Pa"
}, {
"description": "Hill shear modulus",
......@@ -279,7 +279,7 @@
"name": "x_elastic_Hill_shear_modulus",
"shape": [],
"superNames": [
"x_elastic_section_single_configuration_calculation" ],
"section_single_configuration_calculation" ],
"units": "G-Pa"
}, {
"description": "Voigt Young modulus",
......@@ -287,7 +287,7 @@
"name": "x_elastic_Voigt_Young_modulus",
"shape": [],
"superNames": [
"x_elastic_section_single_configuration_calculation" ],
"section_single_configuration_calculation" ],
"units": "G-Pa"
}, {
"description": "Voigt Poisson ratio",
......@@ -295,14 +295,14 @@
"name": "x_elastic_Voigt_Poisson_ratio",
"shape": [],
"superNames": [
"x_elastic_section_single_configuration_calculation" ]
"section_single_configuration_calculation" ]
}, {
"description": "Reuss Young modulus",
"dtypeStr": "f",
"name": "x_elastic_Reuss_Young_modulus",
"shape": [],
"superNames": [
"x_elastic_section_single_configuration_calculation" ],
"section_single_configuration_calculation" ],
"units": "G-Pa"
}, {
"description": "Reuss Poisson ratio",
......@@ -310,14 +310,14 @@
"name": "x_elastic_Reuss_Poisson_ratio",
"shape": [],
"superNames": [
"x_elastic_section_single_configuration_calculation" ]
"section_single_configuration_calculation" ]
}, {
"description": "Hill Young modulus",
"dtypeStr": "f",
"name": "x_elastic_Hill_Young_modulus",
"shape": [],
"superNames": [
"x_elastic_section_single_configuration_calculation" ],
"section_single_configuration_calculation" ],
"units": "G-Pa"
}, {
"description": "Hill Poisson ratio",
......@@ -325,14 +325,14 @@
"name": "x_elastic_Hill_Poisson_ratio",
"shape": [],
"superNames": [
"x_elastic_section_single_configuration_calculation" ]
"section_single_configuration_calculation" ]
}, {
"description": "Eigemvalues of the stiffness matrix",
"dtypeStr": "f",
"name": "x_elastic_eigenvalues",
"shape": [6],
"superNames": [
"x_elastic_section_single_configuration_calculation" ],
"section_single_configuration_calculation" ],
"units": "G-Pa"
}, {
"description": "deformation types",
......@@ -341,7 +341,7 @@
"shape": [
"x_elastic_number_of_deformations",6],
"superNames": [
"x_elastic_section_single_configuration_calculation" ]
"section_single_configuration_calculation" ]
}, {
"description": "Method of calculation",
"dtypeStr": "C",
......
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