Commit ed889eb7 authored by Mohamed, Fawzi Roberto (fawzi)'s avatar Mohamed, Fawzi Roberto (fawzi)
Browse files

web_public renames

parent f3c880d3
......@@ -21,7 +21,7 @@
}, {
"description": "Storing atomic positions in fractional coordinates",
"dtypeStr": "f",
"name": "castep_atom_position",
"name": "castep_atom_positions",
"repeats": true,
"shape": [
"number_of_atoms",
......@@ -33,7 +33,7 @@
}, {
"description": "cutoff at iteration 0 of geometry optimisation",
"dtypeStr": "C",
"name": "castep_basis_set_plan_wave_cutoff_iteration_0",
"name": "castep_basis_set_planewave_cutoff_iteration_0",
"shape": [],
"superNames": [
"section_run"
......@@ -41,7 +41,7 @@
}, {
"description": "Temporary storing plane wave cutoff as string",
"dtypeStr": "C",
"name": "castep_basis_set_plan_wave_cutoff",
"name": "castep_basis_set_planewave_cutoff",
"shape": [],
"superNames": [
"section_basis_set_cell_dependent"
......@@ -60,7 +60,7 @@
"name": "castep_cell_angle_alpha_optim",
"shape": [],
"superNames": [
"castep_section_atom_position_optim"
"castep_section_atom_positions_optim"
]
}, {
"description": "Simulation cell angle alpha",
......@@ -68,7 +68,7 @@
"name": "castep_cell_angle_alpha",
"shape": [],
"superNames": [
"castep_section_atom_position"
"castep_section_atom_positions"
]
}, {
"description": "Simulation cell angle beta",
......@@ -76,7 +76,7 @@
"name": "castep_cell_angle_beta_optim",
"shape": [],
"superNames": [
"castep_section_atom_position_optim"
"castep_section_atom_positions_optim"
]
}, {
"description": "Simulation cell angle beta",
......@@ -84,7 +84,7 @@
"name": "castep_cell_angle_beta",
"shape": [],
"superNames": [
"castep_section_atom_position"
"castep_section_atom_positions"
]
}, {
"description": "Simulation cell angle gamma",
......@@ -92,7 +92,7 @@
"name": "castep_cell_angle_gamma_optim",
"shape": [],
"superNames": [
"castep_section_atom_position_optim"
"castep_section_atom_positions_optim"
]
}, {
"description": "Simulation cell angle gamma",
......@@ -100,7 +100,7 @@
"name": "castep_cell_angle_gamma",
"shape": [],
"superNames": [
"castep_section_atom_position"
"castep_section_atom_positions"
]
}, {
"description": "a unit cell edge length",
......@@ -108,7 +108,7 @@
"name": "castep_cell_length_a_optim",
"shape": [],
"superNames": [
"castep_section_atom_position_optim"
"castep_section_atom_positions_optim"
]
}, {
"description": "a unit cell edge length",
......@@ -116,7 +116,7 @@
"name": "castep_cell_length_a",
"shape": [],
"superNames": [
"castep_section_atom_position"
"castep_section_atom_positions"
]
}, {
"description": "b unit cell edge length",
......@@ -124,7 +124,7 @@
"name": "castep_cell_length_b_optim",
"shape": [],
"superNames": [
"castep_section_atom_position_optim"
"castep_section_atom_positions_optim"
]
}, {
"description": "b unit cell edge length",
......@@ -132,7 +132,7 @@
"name": "castep_cell_length_b",
"shape": [],
"superNames": [
"castep_section_atom_position"
"castep_section_atom_positions"
]
}, {
"description": "c unit cell edge length",
......@@ -140,7 +140,7 @@
"name": "castep_cell_length_c_optim",
"shape": [],
"superNames": [
"castep_section_atom_position_optim"
"castep_section_atom_positions_optim"
]
}, {
"description": "c unit cell edge length",
......@@ -148,7 +148,7 @@
"name": "castep_cell_length_c",
"shape": [],
"superNames": [
"castep_section_atom_position"
"castep_section_atom_positions"
]
}, {
"description": "Temporay storage for cell vectors",
......@@ -403,7 +403,7 @@
}, {
"description": "Temporary storing atomic positions",
"dtypeStr": "C",
"name": "castep_optimised_atom_label",
"name": "castep_optimised_atom_labels",
"shape": [
"number_of_atoms"
],
......@@ -413,7 +413,7 @@
}, {
"description": "Storing atomic optimised positions in fractional coordinates",
"dtypeStr": "f",
"name": "castep_optimised_atom_position",
"name": "castep_optimised_atom_positions",
"repeats": true,
"shape": [
"number_of_atoms",
......@@ -557,14 +557,14 @@
}, {
"description": "-",
"kindStr": "type_section",
"name": "castep_section_atom_position_optim",
"name": "castep_section_atom_positions_optim",
"superNames": [
"section_system"
]
}, {
"description": "-",
"kindStr": "type_section",
"name": "castep_section_atom_position",
"name": "castep_section_atom_positions",
"superNames": [
"section_system"
]
......@@ -766,7 +766,7 @@
}, {
"description": "Temporary storing atom labels",
"dtypeStr": "C",
"name": "castep_store_atom_label",
"name": "castep_store_atom_labels",
"shape": [],
"superNames": [
"section_system"
......@@ -790,7 +790,7 @@
}, {
"description": "Temporary storing atomic positions",
"dtypeStr": "C",
"name": "castep_store_atom_position",
"name": "castep_store_atom_positions",
"shape": [],
"superNames": [
"section_system"
......@@ -838,7 +838,7 @@
}, {
"description": "Temporary storing atomic positions",
"dtypeStr": "C",
"name": "castep_store_optimised_atom_label",
"name": "castep_store_optimised_atom_labels",
"shape": [],
"superNames": [
"section_system"
......@@ -846,7 +846,7 @@
}, {
"description": "Temporary storing atomic positions",
"dtypeStr": "C",
"name": "castep_store_optimised_atom_position",
"name": "castep_store_optimised_atom_positions",
"shape": [],
"superNames": [
"section_system"
......
......@@ -9,7 +9,7 @@
"metaInfos": [ {
"description": "Storing atomic positions in fractional coordinates",
"dtypeStr": "f",
"name": "castep_atom_position",
"name": "castep_atom_positions",
"repeats": true,
"shape": [
"number_of_atoms",
......@@ -37,7 +37,7 @@
}, {
"description": "Temporary storing plane wave cutoff as string",
"dtypeStr": "C",
"name": "castep_basis_set_plan_wave_cutoff",
"name": "castep_basis_set_planewave_cutoff",
"shape": [],
"superNames": [
"section_basis_set_cell_dependent"
......@@ -50,7 +50,7 @@
""
],
"superNames": [
"castep_section_atom_position"
"castep_section_atom_positions"
]
}, {
"description": "Simulation cell angle beta",
......@@ -60,7 +60,7 @@
""
],
"superNames": [
"castep_section_atom_position"
"castep_section_atom_positions"
]
}, {
"description": "Simulation cell angle gamma",
......@@ -70,7 +70,7 @@
""
],
"superNames": [
"castep_section_atom_position"
"castep_section_atom_positions"
]
}, {
"description": "a unit cell edge length",
......@@ -80,7 +80,7 @@
""
],
"superNames": [
"castep_section_atom_position"
"castep_section_atom_positions"
]
}, {
"description": "b unit cell edge length",
......@@ -90,7 +90,7 @@
""
],
"superNames": [
"castep_section_atom_position"
"castep_section_atom_positions"
]
}, {
"description": "c unit cell edge length",
......@@ -100,7 +100,7 @@
""
],
"superNames": [
"castep_section_atom_position"
"castep_section_atom_positions"
]
}, {
"description": "Temporay storage for cell vectors",
......@@ -216,7 +216,7 @@
}, {
"description": "-",
"kindStr": "type_section",
"name": "castep_section_atom_position",
"name": "castep_section_atom_positions",
"superNames": [
"section_system"
]
......@@ -287,7 +287,7 @@
}, {
"description": "Temporary storing atom labels",
"dtypeStr": "C",
"name": "castep_store_atom_label",
"name": "castep_store_atom_labels",
"shape": [],
"superNames": [
"section_system"
......@@ -295,7 +295,7 @@
}, {
"description": "Temporary storing atomic positions",
"dtypeStr": "C",
"name": "castep_store_atom_position",
"name": "castep_store_atom_positions",
"shape": [],
"superNames": [
"section_system"
......
......@@ -101,7 +101,7 @@
}, {
"description": "labels of atom",
"dtypeStr": "C",
"name": "dmol3_geometry_atom_label",
"name": "dmol3_geometry_atom_labels",
"repeats": true,
"shape": [],
"superNames": [
......@@ -110,7 +110,7 @@
}, {
"description": "x component of atomic position",
"dtypeStr": "f",
"name": "dmol3_geometry_atom_position_x",
"name": "dmol3_geometry_atom_positions_x",
"repeats": true,
"shape": [],
"superNames": [
......@@ -120,7 +120,7 @@
}, {
"description": "y component of atomic position",
"dtypeStr": "f",
"name": "dmol3_geometry_atom_position_y",
"name": "dmol3_geometry_atom_positions_y",
"repeats": true,
"shape": [],
"superNames": [
......@@ -130,7 +130,7 @@
}, {
"description": "z component of atomic position",
"dtypeStr": "f",
"name": "dmol3_geometry_atom_position_z",
"name": "dmol3_geometry_atom_positions_z",
"repeats": true,
"shape": [],
"superNames": [
......
......@@ -639,7 +639,7 @@
}, {
"description": "-",
"dtypeStr": "i",
"name": "fhi_aims_controlInOut_max_spin_channel",
"name": "fhi_aims_controlInOut_number_of_spin_channels",
"repeats": false,
"shape": [],
"superNames": [
......@@ -801,7 +801,7 @@
"dtypeStr": "f",
"name": "fhi_aims_dos_values",
"shape": [
"max_spin_channel",
"number_of_spin_channels",
"fhi_aims_n_dos_values"
],
"superNames": [
......@@ -1014,7 +1014,7 @@
}, {
"description": "labels of atom",
"dtypeStr": "C",
"name": "fhi_aims_geometry_atom_label",
"name": "fhi_aims_geometry_atom_labels",
"repeats": true,
"shape": [],
"superNames": [
......@@ -1023,7 +1023,7 @@
}, {
"description": "x component of atomic position",
"dtypeStr": "f",
"name": "fhi_aims_geometry_atom_position_x",
"name": "fhi_aims_geometry_atom_positions_x",
"repeats": true,
"shape": [],
"superNames": [
......@@ -1033,7 +1033,7 @@
}, {
"description": "y component of atomic position",
"dtypeStr": "f",
"name": "fhi_aims_geometry_atom_position_y",
"name": "fhi_aims_geometry_atom_positions_y",
"repeats": true,
"shape": [],
"superNames": [
......@@ -1043,7 +1043,7 @@
}, {
"description": "z component of atomic position",
"dtypeStr": "f",
"name": "fhi_aims_geometry_atom_position_z",
"name": "fhi_aims_geometry_atom_positions_z",
"repeats": true,
"shape": [],
"superNames": [
......
......@@ -9,7 +9,7 @@
"metaInfos": [ {
"description": "PBC image flag index.",
"dtypeStr": "i",
"name": "atom_position_image_index",
"name": "atom_positions_image_index",
"shape": [
"number_of_atoms",
3
......@@ -20,7 +20,7 @@
}, {
"description": "Position of the atoms in a scaled format [0, 1].",
"dtypeStr": "f",
"name": "atom_position_scaled",
"name": "atom_positions_scaled",
"shape": [
"number_of_atoms",
3
......@@ -31,7 +31,7 @@
}, {
"description": "Position of the atoms wrapped back to the periodic box.",
"dtypeStr": "f",
"name": "atom_position_wrapped",
"name": "atom_positions_wrapped",
"shape": [
"number_of_atoms",
3
......
......@@ -2014,7 +2014,7 @@
"section_run"
]
}, {
"description": "Section collecting the information on a $k$-band segment. This section stores band structures along a one-dimensional pathway in the $k$ (reciprocal) space. Eigenvalues calculated at the actual $k$-mesh used for energy_total evaluations, are dealt with in section_eigenvalues. The band structres are represented as third-order tensors: one dimension for the spin channels, one for the sequence of $k$ points for the segment (given in n_k_points_per_segment), and one for the sequence of eigenvalues at a given $k$ point. The values of the $k$ points in each segment are stored in band_k_points. The energies and occupation for each eigenstate, at each $k$ point, segment, and spin channel are stored in band_energies and band_occupations, respectively. The labels for the segment are specified in band_segm_labels.",
"description": "Section collecting the information on a $k$-band segment. This section stores band structures along a one-dimensional pathway in the $k$ (reciprocal) space. Eigenvalues calculated at the actual $k$-mesh used for energy_total evaluations, are dealt with in section_eigenvalues. The band structres are represented as third-order tensors: one dimension for the spin channels, one for the sequence of $k$ points for the segment (given in number_of_k_points_per_segment), and one for the sequence of eigenvalues at a given $k$ point. The values of the $k$ points in each segment are stored in band_k_points. The energies and occupation for each eigenstate, at each $k$ point, segment, and spin channel are stored in band_energies and band_occupations, respectively. The labels for the segment are specified in band_segm_labels.",
"kindStr": "type_section",
"name": "section_k_band_segment",
"repeats": true,
......
......@@ -125,7 +125,7 @@
}, {
"description": "labels of atom",
"dtypeStr": "C",
"name": "qbox_geometry_atom_label",
"name": "qbox_geometry_atom_labels",
"repeats": true,
"shape": [],
"superNames": [
......@@ -134,7 +134,7 @@
}, {
"description": "x component of atomic position",
"dtypeStr": "f",
"name": "qbox_geometry_atom_position_x",
"name": "qbox_geometry_atom_positions_x",
"repeats": true,
"shape": [],
"superNames": [
......@@ -144,7 +144,7 @@
}, {
"description": "y component of atomic position",
"dtypeStr": "f",
"name": "qbox_geometry_atom_position_y",
"name": "qbox_geometry_atom_positions_y",
"repeats": true,
"shape": [],
"superNames": [
......@@ -154,7 +154,7 @@
}, {
"description": "z component of atomic position",
"dtypeStr": "f",
"name": "qbox_geometry_atom_position_z",
"name": "qbox_geometry_atom_positions_z",
"repeats": true,
"shape": [],
"superNames": [
......@@ -194,7 +194,7 @@
}, {
"description": "x component of atomic position in maximally localized Wannier functions(MLWF)",
"dtypeStr": "f",
"name": "qbox_geometry_MLWF_atom_position_x",
"name": "qbox_geometry_MLWF_atom_positions_x",
"repeats": true,
"shape": [],
"superNames": [
......@@ -204,7 +204,7 @@
}, {
"description": "y component of atomic position in maximally localized Wannier functions(MLWF)",
"dtypeStr": "f",
"name": "qbox_geometry_MLWF_atom_position_y",
"name": "qbox_geometry_MLWF_atom_positions_y",
"repeats": true,
"shape": [],
"superNames": [
......@@ -214,7 +214,7 @@
}, {
"description": "z component of atomic position in maximally localized Wannier functions(MLWF)",
"dtypeStr": "f",
"name": "qbox_geometry_MLWF_atom_position_z",
"name": "qbox_geometry_MLWF_atom_positions_z",
"repeats": true,
"shape": [],
"superNames": [
......
......@@ -112,7 +112,7 @@
}, {
"description": "labels of atom",
"dtypeStr": "C",
"name": "turbomole_geometry_atom_label",
"name": "turbomole_geometry_atom_labels",
"repeats": true,
"shape": [],
"superNames": [
......@@ -121,7 +121,7 @@
}, {
"description": "x component of atomic position",
"dtypeStr": "f",
"name": "turbomole_geometry_atom_position_x",
"name": "turbomole_geometry_atom_positions_x",
"repeats": true,
"shape": [],
"superNames": [
......@@ -131,7 +131,7 @@
}, {
"description": "y component of atomic position",
"dtypeStr": "f",
"name": "turbomole_geometry_atom_position_y",
"name": "turbomole_geometry_atom_positions_y",
"repeats": true,
"shape": [],
"superNames": [
......@@ -141,7 +141,7 @@
}, {
"description": "z component of atomic position",
"dtypeStr": "f",
"name": "turbomole_geometry_atom_position_z",
"name": "turbomole_geometry_atom_positions_z",
"repeats": true,
"shape": [],
"superNames": [
......
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