diff --git a/meta_info/nomad_meta_info/octopus.nomadmetainfo.json b/meta_info/nomad_meta_info/octopus.nomadmetainfo.json index 95b68110e8eb00f7a05407df0fd389c6a354861c..0bc9bccb7e6a5fd242770171c4b6b99eefaa8daa 100644 --- a/meta_info/nomad_meta_info/octopus.nomadmetainfo.json +++ b/meta_info/nomad_meta_info/octopus.nomadmetainfo.json @@ -20,5 +20,26 @@ "repeats": false, "shape": [], "superNames": [ "section_run" ] - } ] + }, { + "description": "ion-ion interaction energy", + "dtypeStr": "f", + "name": "x_octopus_info_energy_ion_ion", + "repeats": false, + "shape": [], + "superNames": [ "section_single_configuration_calculation" ] + }, { + "description": "octopus svn revision", + "dtypeStr": "i", + "name": "x_octopus_log_svn_revision", + "repeats": false, + "shape": [], + "superNames": [ "section_run" ] + }, { + "description": "number of scf iterations to converge calculation", + "dtypeStr": "i", + "name": "x_octopus_info_scf_converged_iterations", + "repeats": false, + "shape": [], + "superNames": [ "section_run" ] + } ] }