Package: aiida-gaussian-datatypes
AiiDA Gaussian Data PluginPlugin to handle GTO-based basis sets and pseudopotentials and manage them as first-class citizens in AiiDA.Commandline usageAfter the installation, you will get new commands inverdi data$verdidataUsage: verdi data [OPTIONS] COMMAND [ARGS]...Inspect, create and manage data nodes.Options:-h, --help  Show this message and exit.Commands:array              Manipulate ArrayData objects.bands              Manipulate BandsData objects.cif                Manipulation of CIF data objects.parameter          View and manipulate Dict objects.plugins            Print a list of registered data plugins or details ofa...remote             Managing RemoteData objects.structure          Manipulation of StructureData objects.trajectory         View and manipulate TrajectoryData instances.upf                Manipulation of the upf families.gaussian.basisset  Manage basis sets for GTO-based codesgaussian.pseudo    Manage Pseudopotentials for GTO-based codes$verdidatagaussian.basissetUsage: verdi data gaussian.basisset [OPTIONS] COMMAND [ARGS]...Manage basis sets for GTO-based codesOptions:-h, --help  Show this message and exit.Commands:dump    Print specified Basis Setsimport  Add a basis sets from a file to the databaselist    List Gaussian Basis Sets$verdidatagaussian.pseudoUsage: verdi data gaussian.pseudo [OPTIONS] COMMAND [ARGS]...Manage Pseudopotentials for GTO-based codesOptions:-h, --help  Show this message and exit.Commands:dump    Print specified Pseudopotentialimport  Add a pseudopotential from a file to the databaselist    List Gaussian PseudopotentialsExamplesImport and use Basis Set from CP2KTo import a specific basis set from a file with basis sets in CP2K's native format, simply use:$verdidatagaussian.basissetimport--symHedata/BASIS_MOLOPTInfo: 2 Gaussian Basis Sets found:Nr.  Sym    Names                                      Tags                         # Val. e⁻    Version-----  -----  -----------------------------------------  -------------------------  -----------  ---------1  He     SZV-MOLOPT-SR-GTH-q2, SZV-MOLOPT-SR-GTH    SZV, MOLOPT, SR, GTH, q2             2          12  He     DZVP-MOLOPT-SR-GTH-q2, DZVP-MOLOPT-SR-GTH  DZVP, MOLOPT, SR, GTH, q2            2          1Which Gaussian Basis Set do you want to add? ('n' for none, 'a' for all, comma-seperated list or range of numbers): 2Info: Adding Gaussian Basis Set for: He (DZVP-MOLOPT-SR-GTH-q2)... DONE$verdidatagaussian.basissetlistInfo: 1 Gaussian Basis Sets found:ID                                    Sym    Names                                      Tags                       # Val. e⁻      Version------------------------------------  -----  -----------------------------------------  -------------------------  -----------  ---------4a173d43-b022-4e1e-aca9-c4db51da223b  He     DZVP-MOLOPT-SR-GTH-q2, DZVP-MOLOPT-SR-GTH  DZVP, MOLOPT, SR, GTH, q2  2                    1Notes:The command line argument--sym Heis optional (leaving it away will simply show all available entries)The plugin automatically filters already imported basis setsTo reference this in averdiscript, you can use the following snippet:fromaiida.pluginsimportDataFactoryBasisSet=DataFactory('gaussian.basisset')basis_He=BasisSet.get(element="He",name="DZVP-MOLOPT-SR-GTH")# the generic way using BasisSet.objects.find(...) works too, of courseNotes:You don't have to specify the full name (DZVP-MOLOPT-SR-GTH-q2), the shorter name (DZVP-MOLOPT-SR-GTH) also worksImport and use Pseudopotential from CP2KTo import a specific pseudopotential from a file with pseudopotentials in CP2K's native format, simply use:$verdidatagaussian.pseudoimport--symHedata/GTH_POTENTIALSInfo: 4 Gaussian Pseudopotentials found:Nr.  Sym    Names                                       Tags           Val. e⁻ (s, p, d)      Version-----  -----  ------------------------------------------  -------------  -------------------  ---------1  He     GTH-BLYP-q2, GTH-BLYP                       GTH, BLYP, q2  2, 0, 0                      12  He     GTH-BP-q2, GTH-BP                           GTH, BP, q2    2, 0, 0                      13  He     GTH-PADE-q2, GTH-LDA-q2, GTH-PADE, GTH-LDA  GTH, PADE, q2  2, 0, 0                      14  He     GTH-PBE-q2, GTH-PBE                         GTH, PBE, q2   2, 0, 0                      1Which Gaussian Pseudopotentials do you want to add? ('n' for none, 'a' for all, comma-seperated list or range of numbers): 4Info: Adding Gaussian Pseudopotentials for: He (GTH-PBE-q2)... DONE$verdidatagaussian.pseudolistInfo: 1 Gaussian Pseudopotential found:ID                                    Sym    Names                                         Tags            Val. e⁻ (s, p, d)      Version------------------------------------  -----  --------------------------------------------  --------------  -------------------  ---------5838b0b7-336a-4b97-b76a-e5c42a4e98ac  He     GTH-PBE-q2, GTH-PBE                           GTH, PBE, q2    2, 0, 0                      1Notes:The command line argument--sym Heis optional (leaving it away will simply show all available entries)The plugin automatically filters already imported basis setsTo reference this in averdiscript, you can use the following snippet:fromaiida.pluginsimportDataFactoryPseudopotential=DataFactory('gaussian.pseudo')pseudo_He=Pseudopotential.get(element="He",name="GTH-PBE")# the generic way using Pseudopotential.objects.find(...) works too, of courseNotes:You don't have to specify the full name (GTH-PBE-q2), the shorter name (GTH-PBE) also works