作为一级公民管理高斯数据类型（基集和伪势）的aiida数据插件
aiida-gaussian-datatypes的Python项目详细描述
aiida gaussian数据插件
插件，用于处理基于gto的基集和伪势，并将它们作为aiida中的一级公民进行管理。
命令行用法
安装后，您将在verdi data
$ verdi data Usage: 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 of a... 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 codes gaussian.pseudo Manage Pseudopotentials for GTO-based codes$ verdi data gaussian.basisset Usage: 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 Sets import Add a basis sets from a file to the database list List Gaussian Basis Sets$ verdi data gaussian.pseudo Usage: verdi data gaussian.pseudo [OPTIONS] COMMAND [ARGS]... Manage Pseudopotentials for GTO-based codesOptions: -h, --help Show this message and exit.Commands: dump Print specified Pseudopotential import Add a pseudopotential from a file to the database list List Gaussian Pseudopotentials
示例
从cp2k
导入和使用基集要从具有CP2K本机格式的基集的文件导入特定基集，只需使用：
$ verdi data gaussian.basisset import --sym He data/BASIS_MOLOPT Info: 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 1 2 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$ verdi data gaussian.basisset list Info: 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 1
注意：
- 命令行参数
--sym He是可选的（不使用它只会显示所有可用的条目） - 插件自动过滤已导入的基集
要在verdi脚本中引用它，可以使用以下代码段：
fromaiida.ormimportDataFactoryBasisSet=DataFactory('gaussian.basisset')basis_He=BasisSet.get(element="He",name="DZVP-MOLOPT-SR-GTH")# the generic way using BasisSet.objects.find(...) works too, of course
注意：
- 您不必指定全名（
DZVP-MOLOPT-SR-GTH-q2），较短的名称（DZVP-MOLOPT-SR-GTH）也可以工作
从cp2k
要从具有cp2k本机格式的伪电位的文件中导入特定的伪电位，只需使用：
$ verdi data gaussian.pseudo import --sym He data/GTH_POTENTIALS Info: 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 1 2 He GTH-BP-q2, GTH-BP GTH, BP, q2 2, 0, 0 1 3 He GTH-PADE-q2, GTH-LDA-q2, GTH-PADE, GTH-LDA GTH, PADE, q2 2, 0, 0 1 4 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$ verdi data gaussian.pseudo list Info: 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 1
注意：
- 命令行参数
--sym He是可选的（不使用它只会显示所有可用的条目） - 插件自动过滤已导入的基集
要在verdi脚本中引用它，可以使用以下代码段：
fromaiida.ormimportDataFactoryPseudopotential=DataFactory('gaussian.pseudo')pseudo_He=Pseudopotential.get(element="He",name="GTH-PBE")# the generic way using Pseudopotential.objects.find(...) works too, of course
注意：
- 您不必指定全名（
GTH-PBE-q2），较短的名称（GTH-PBE）也可以工作
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