Commit f6d564f0 authored by Martina Stella's avatar Martina Stella
Browse files

Merge branch 'master' of gitlab.mpcdf.mpg.de:nomad-lab/nomad-meta-info

parents 2e906de6 0f9d3aa7
......@@ -123,7 +123,7 @@
"name": "x_cp2k_input_filename",
"shape": [],
"superNames": [
"x_cp2k_section_programinformation"
"x_cp2k_section_program_information"
]
}, {
"description": "Maximum angular momentum of the local part of the GTH pseudopotential.",
......@@ -387,18 +387,24 @@
}, {
"description": "Contains information about the software version used for this run.",
"kindStr": "type_section",
"name": "x_cp2k_section_programinformation",
"name": "x_cp2k_section_program_information",
"superNames": [
"program_info"
]
}, {
"description": "The time when this program was compiled.",
"dtypeStr": "C",
"name": "x_cp2k_program_compilation_datetime",
"shape": [],
"superNames": [
"x_cp2k_section_program_information"
]
}, {
"description": "Section for a CP2K QuickStep calculation.",
"kindStr": "type_section",
"name": "x_cp2k_section_quickstep_calculation",
"superNames": [
"section_single_configuration_calculation",
"x_cp2k_section_geometry_optimization_energy_reevaluation",
"x_cp2k_section_md_step"
"section_run"
]
}, {
"description": "Section for a CP2K QuickStep SCF iteration.",
......@@ -550,7 +556,7 @@
"name": "x_cp2k_svn_revision",
"shape": [],
"superNames": [
"x_cp2k_section_programinformation"
"x_cp2k_section_program_information"
]
}, {
"description": "The ensemble type in molecular dynamics.",
......
......@@ -661,6 +661,13 @@
"superNames": [
"section_system"
]
}, {
"description": "exciting functional section",
"kindStr": "type_section",
"name": "exciting_section_xc",
"superNames": [
"section_method"
]
}, {
"description": "Smearing scheme for KS occupancies",
"dtypeStr": "C",
......@@ -736,7 +743,7 @@
"dtypeStr": "i",
"name": "exciting_xc_functional",
"superNames": [
"section_method"
"exciting_section_xc"
]
}, {
"description": "XC potential",
......
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