From 74f6f9951c40b324d239fc89c35c9ef67ebdef63 Mon Sep 17 00:00:00 2001 From: Lauri Himanen <lauri.himanen@aalto.fi> Date: Tue, 14 Jun 2016 19:05:45 +0300 Subject: [PATCH] Changed the incorrect type of a public metainfo, added new cp2k specific ones. --- .../cp2k.general.nomadmetainfo.json | 113 +++++++++++++++++- .../nomad_meta_info/public.nomadmetainfo.json | 2 +- 2 files changed, 112 insertions(+), 3 deletions(-) diff --git a/meta_info/nomad_meta_info/cp2k.general.nomadmetainfo.json b/meta_info/nomad_meta_info/cp2k.general.nomadmetainfo.json index fdba6df..fd10108 100644 --- a/meta_info/nomad_meta_info/cp2k.general.nomadmetainfo.json +++ b/meta_info/nomad_meta_info/cp2k.general.nomadmetainfo.json @@ -502,7 +502,7 @@ ], "unit": "Pa**3" }, { - "description": "The eigenvalues of the stress tensor from biggest to lowest.", + "description": "The eigenvalues of the stress tensor.", "dtypeStr": "f", "name": "x_cp2k_stress_tensor_eigenvalues", "shape": [ @@ -513,7 +513,7 @@ ], "unit": "Pa" }, { - "description": "The eigenvectors of the stress tensor. The vector correponding to the ith eigenvalue is placed as the ith column of the matrix.", + "description": "The eigenvectors of the stress tensor.", "dtypeStr": "f", "name": "x_cp2k_stress_tensor_eigenvectors", "shape": [ @@ -1050,6 +1050,115 @@ "superNames": [ "section_method" ] + }, { + "description": "Information about all the atomic kinds in this Quickstep calculation.", + "kindStr": "type_section", + "name": "x_cp2k_section_atomic_kinds", + "superNames": [ + "x_cp2k_section_quickstep_settings" + ] + }, { + "description": "Information one atomic kind.", + "kindStr": "type_section", + "name": "x_cp2k_section_atomic_kind", + "superNames": [ + "x_cp2k_section_atomic_kinds" + ] + }, { + "description": "The atomic kind number. For each element there may be multiple kinds specified. This number differentiates them. Not the atomic number.", + "dtypeStr": "i", + "name": "x_cp2k_kind_number", + "shape": [], + "superNames": [ + "x_cp2k_section_atomic_kind" + ] + }, { + "description": "The element symbol for this atomic kind.", + "dtypeStr": "C", + "name": "x_cp2k_kind_element_symbol", + "shape": [], + "superNames": [ + "x_cp2k_section_atomic_kind" + ] + }, { + "description": "The number of atoms with this kind.", + "dtypeStr": "C", + "name": "x_cp2k_kind_number_of_atoms", + "shape": [], + "superNames": [ + "x_cp2k_section_atomic_kind" + ] + }, { + "description": "Description of the basis set used for this kind.", + "kindStr": "type_section", + "name": "x_cp2k_section_kind_basis_set", + "superNames": [ + "x_cp2k_section_atomic_kind" + ] + }, { + "description": "The name of the orbital basis set used for this kind.", + "dtypeStr": "C", + "name": "x_cp2k_kind_basis_set_name", + "shape": [], + "superNames": [ + "x_cp2k_section_kind_basis_set" + ] + }, { + "description": "Number of orbital shell sets.", + "dtypeStr": "i", + "name": "x_cp2k_basis_set_number_of_orbital_shell_sets", + "shape": [], + "superNames": [ + "x_cp2k_section_kind_basis_set" + ] + }, { + "description": "Number of orbital shells.", + "dtypeStr": "i", + "name": "x_cp2k_basis_set_number_of_orbital_shells", + "shape": [], + "superNames": [ + "x_cp2k_section_kind_basis_set" + ] + }, { + "description": "Number of primitive Cartesian functions.", + "dtypeStr": "i", + "name": "x_cp2k_basis_set_number_of_primitive_cartesian_functions", + "shape": [], + "superNames": [ + "x_cp2k_section_kind_basis_set" + ] + }, { + "description": "Number of Cartesian basis functions.", + "dtypeStr": "i", + "name": "x_cp2k_basis_set_number_of_cartesian_basis_functions", + "shape": [], + "superNames": [ + "x_cp2k_section_kind_basis_set" + ] + }, { + "description": "Number of spherical basis functions.", + "dtypeStr": "i", + "name": "x_cp2k_basis_set_number_of_spherical_basis_functions", + "shape": [], + "superNames": [ + "x_cp2k_section_kind_basis_set" + ] + }, { + "description": "Norm type.", + "dtypeStr": "i", + "name": "x_cp2k_basis_set_norm_type", + "shape": [], + "superNames": [ + "x_cp2k_section_kind_basis_set" + ] + }, { + "description": "The plane-wave cutoff for the auxiliary basis.", + "dtypeStr": "f", + "name": "x_cp2k_plane_wave_cutoff", + "shape": [], + "superNames": [ + "x_cp2k_section_quickstep_settings" + ] }, { "description": "Indicates the restriction applied for the spin (e.g. RKS).", "dtypeStr": "C", diff --git a/meta_info/nomad_meta_info/public.nomadmetainfo.json b/meta_info/nomad_meta_info/public.nomadmetainfo.json index 07e52f5..9bebb83 100644 --- a/meta_info/nomad_meta_info/public.nomadmetainfo.json +++ b/meta_info/nomad_meta_info/public.nomadmetainfo.json @@ -1478,7 +1478,7 @@ ] }, { "description": "Atomic number (number of protons) of this atom kind, use 0 if not an atom.", - "dtypeStr": "C", + "dtypeStr": "i", "name": "method_atom_kind_atom_number", "shape": [], "superNames": [ -- GitLab