...
 
Commits (3)
......@@ -352,7 +352,7 @@
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......
......@@ -249,7 +249,7 @@
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......@@ -270,7 +270,7 @@
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},{
......@@ -289,26 +289,26 @@
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......@@ -350,7 +350,7 @@
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......@@ -359,10 +359,10 @@
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......@@ -374,7 +374,7 @@
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......@@ -386,7 +386,7 @@
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......@@ -719,40 +719,40 @@
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},{
"meta_name":"x_castep_phonon_cycles",
......@@ -842,16 +842,16 @@
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},{
"meta_name":"x_castep_scf_ts_iteration_energy",
......@@ -866,7 +866,7 @@
"meta_parent_section":"x_castep_section_ts_scf_iteration",
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},{
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"meta_description":"SCF_ts_energy T0 free",
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......@@ -953,7 +953,7 @@
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......@@ -1079,7 +1079,7 @@
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......@@ -1198,7 +1198,7 @@
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......@@ -1215,7 +1215,7 @@
"meta_name":"x_castep_shell",
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},{
......@@ -1434,7 +1434,7 @@
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......@@ -1554,7 +1554,7 @@
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"meta_name":"x_castep_total_energy_corrected_for_finite_basis",
......@@ -1572,13 +1572,13 @@
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},{
"meta_name":"x_castep_total_orbital",
......
......@@ -184,7 +184,7 @@
"meta_parent_section":"section_dft_plus_u_orbital",
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},{
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"meta_description":[
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......@@ -202,7 +202,7 @@
"meta_parent_section":"section_dft_plus_u_orbital",
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},{
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......@@ -212,7 +212,7 @@
"energy_value"],
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......@@ -232,7 +232,7 @@
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},{
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......@@ -240,7 +240,7 @@
"not scaled due to exact-exchange mixing)."],
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......@@ -334,7 +334,7 @@
}],
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......@@ -342,11 +342,11 @@
"not scaled due to exact-exchange mixing)."],
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......@@ -565,7 +565,7 @@
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......@@ -659,7 +659,7 @@
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......@@ -1236,7 +1236,7 @@
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......
......@@ -245,13 +245,13 @@
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......@@ -1113,7 +1113,7 @@
"meta_description":"D2 settings.",
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"meta_context_identifier":[]
},{
......@@ -1122,7 +1122,7 @@
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"meta_context_identifier":[]
},{
......@@ -1131,7 +1131,7 @@
"meta_description":"Contains element-specific Van der Waals settings.",
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"meta_context_identifier":[]
},{
......@@ -1140,7 +1140,7 @@
"meta_description":"Van der Waals settings.",
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......@@ -1276,7 +1276,7 @@
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},{
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......@@ -1284,7 +1284,7 @@
"meta_description":"Cutoff for CN calculation.",
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},{
"meta_name":"x_cp2k_vdw_cutoff_radius",
......@@ -1292,7 +1292,7 @@
"meta_description":"Cutoff radius of the van der Waals method.",
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......@@ -1302,7 +1302,7 @@
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},{
"meta_name":"x_cp2k_vdw_name",
......@@ -1310,7 +1310,7 @@
"meta_description":"Name of the van der Waals method.",
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"meta_name":"x_cp2k_vdw_parameter_c6",
......@@ -1318,7 +1318,7 @@
"meta_description":"C6 parameter.",
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},{
"meta_name":"x_cp2k_vdw_parameter_element_name",
......@@ -1326,7 +1326,7 @@
"meta_description":"Name of the element.",
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"meta_data_type":"string"
},{
"meta_name":"x_cp2k_vdw_parameter_radius",
......@@ -1334,7 +1334,7 @@
"meta_description":"Radius parameter.",
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},{
"meta_name":"x_cp2k_vdw_s6_scaling_factor",
......@@ -1342,7 +1342,7 @@
"meta_description":"S6 scaling factor.",
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"meta_abstract_types":[
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},{
"meta_name":"x_cp2k_vdw_s8_scaling_factor",
......@@ -1350,7 +1350,7 @@
"meta_description":"S8 scaling factor.",
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},{
"meta_name":"x_cp2k_vdw_scaling_factor",
......@@ -1358,7 +1358,7 @@
"meta_description":"Scaling factor.",
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},{
"meta_name":"x_cp2k_vdw_sr6_scaling_factor",
......@@ -1366,7 +1366,7 @@
"meta_description":"SR6 scaling factor.",
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},{
"meta_name":"x_cp2k_vdw_type",
......@@ -1374,7 +1374,7 @@
"meta_description":"Type of the van der Waals method.",
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"meta_abstract_types":[
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}]
}
......@@ -388,19 +388,19 @@
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},{
"meta_name":"x_cpmd_lattice_vector_a1",
"meta_name":"x_cpmd_lattice_vector_A1",
"meta_type":"type-value",
"meta_description":"Lattice vector A1",
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"meta_name":"x_cpmd_lattice_vector_A2",
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"meta_name":"x_cpmd_lattice_vector_A3",
"meta_type":"type-value",
"meta_description":"Lattice vector A3",
"meta_parent_section":"x_cpmd_section_supercell",
......@@ -472,19 +472,19 @@
"meta_parent_section":"x_cpmd_section_supercell",
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},{
"meta_name":"x_cpmd_reciprocal_lattice_vector_b1",
"meta_name":"x_cpmd_reciprocal_lattice_vector_B1",
"meta_type":"type-value",
"meta_description":"Reciprocal lattice vector B1",
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"meta_data_type":"string"
},{
"meta_name":"x_cpmd_reciprocal_lattice_vector_b2",
"meta_name":"x_cpmd_reciprocal_lattice_vector_B2",
"meta_type":"type-value",
"meta_description":"Reciprocal lattice vector B2",
"meta_parent_section":"x_cpmd_section_supercell",
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"meta_name":"x_cpmd_reciprocal_lattice_vector_b3",
"meta_name":"x_cpmd_reciprocal_lattice_vector_B3",
"meta_type":"type-value",
"meta_description":"Reciprocal lattice vector B3",
"meta_parent_section":"x_cpmd_section_supercell",
......
......@@ -33,42 +33,42 @@
"energy_total_potential"],
"meta_data_type":"float"
},{
"meta_name":"x_dftbp_atom_forces_x",
"meta_name":"x_dftbp_atom_forces_X",
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......
......@@ -114,6 +114,18 @@
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......@@ -126,27 +138,27 @@
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"meta_name":"x_elastic_hill_shear_modulus",
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......@@ -178,27 +190,27 @@
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......@@ -247,6 +259,13 @@
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......@@ -254,7 +273,7 @@
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......@@ -369,7 +388,7 @@
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......@@ -392,21 +411,21 @@
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......@@ -424,7 +443,7 @@
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......
......@@ -77,7 +77,7 @@
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......@@ -91,7 +91,7 @@
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......@@ -99,7 +99,7 @@
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......@@ -107,7 +107,7 @@
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......@@ -115,7 +115,7 @@
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......@@ -137,7 +137,7 @@
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......@@ -145,7 +145,7 @@
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"meta_description":[
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......@@ -533,7 +533,7 @@
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......@@ -820,7 +820,7 @@
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......@@ -908,7 +908,7 @@
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......@@ -917,21 +917,21 @@
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......@@ -1245,14 +1245,14 @@
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......@@ -1341,7 +1341,7 @@
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......@@ -1350,7 +1350,7 @@
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"meta_units":"J"
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......@@ -1761,7 +1761,7 @@
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......
......@@ -43,7 +43,7 @@
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"meta_name":"x_fleur_atomic_number_Z",
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......@@ -71,7 +71,7 @@
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......@@ -83,7 +83,7 @@
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"meta_name":"x_fleur_G_max",
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"meta_description":"Gmax",
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......@@ -273,7 +273,7 @@
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......@@ -318,7 +318,7 @@
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......@@ -428,7 +428,7 @@
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......@@ -53,7 +53,7 @@
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......@@ -63,7 +63,7 @@
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"meta_name":"x_fplo_dft_plus_u_orbital_f2",
"meta_name":"x_fplo_dft_plus_u_orbital_F2",
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......@@ -73,7 +73,7 @@
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......@@ -83,7 +83,7 @@
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......
......@@ -110,7 +110,7 @@
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......@@ -118,7 +118,7 @@
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......@@ -126,7 +126,7 @@
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......@@ -134,7 +134,7 @@
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......@@ -142,7 +142,7 @@
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......@@ -166,7 +166,7 @@
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......
......@@ -265,7 +265,7 @@
"meta_type":"type-value",
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......@@ -276,7 +276,7 @@
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......@@ -606,7 +606,7 @@
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......
......@@ -332,7 +332,7 @@
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......@@ -671,7 +671,7 @@
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......@@ -707,7 +707,7 @@
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......@@ -960,19 +960,19 @@
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......@@ -1393,7 +1393,7 @@
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......@@ -1406,7 +1406,7 @@
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......@@ -41,11 +41,11 @@
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......@@ -20,31 +20,31 @@
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......@@ -126,25 +126,25 @@
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......
......@@ -434,7 +434,7 @@
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......
......@@ -310,7 +310,7 @@
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......@@ -343,7 +343,7 @@
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......@@ -351,7 +351,7 @@
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