"pert_atom": 0.01, "coll_ndata": 5000, "type_map" : [ "Mg", "Al"], "_comment": "that's all"} 如果想给init_bulk任务指定起始结构,可以在PARAM设置: "from_poscar": true, "from_poscar_path": ".../C_mp-47_conventional.POSCAR", init_bulk功能支持调用VASP和ABACUS软件进行第一性原理...
remote and dispatcher:自动提交脚本、维护作业队列和收集结果的源代码, 已集成到dpdispatcher; database:用于收集DP-GEN生成的数据并与数据库接口的源代码。 四、命令与格式 dpgen TASK PARAM MACHINE TASK是关键字,PARAM和MACHINE都是JSON格式文件。 init_bulk : 生成bulk体系的初始数据...
请教老师们，在使用DP-Gen产生初始数据集（即dpgen init_bulk）时，出现了如下报错，说我的poscar文件...
1：在dpgen run的这一步中，param.json中的init_data_sys是否可以把不同氧化物的初始数据集写入；2...
simplify Simplify data. test Auto-test for Deep Potential. db Collecting data from DP-GEN. optional arguments: -h, --help show this help message and exit 2. 在基本流程演示中将涉及的任务类型有: init_bulk : 产生体相的初始数据。 run : Deep Generator主流程。 对任一 sub-command,可以通过 dp...
init_fp_style:# type:str(flag key), default:VASP argument path:init_bulk_jdata/init_fp_style possible choices:VASP,ABACUS First-principle software. If this key is absent. VASP: No more parameters is needed to be added. ABACUS: ABACUS ...
dpgen init_surf: Generating initial data for surface systems. dpgen init_reaction: Generating initial data for reactive systems. dpgen simplify: Reducing the amount of existing dataset. dpgen autotest: Autotest for Deep Potential. For detailed usage and parameters, readDP-GEN documentation. ...
dpgen init_surf: Generating initial data for surface systems. dpgen init_reaction: Generating initial data for reactive systems. dpgen simplify: Reducing the amount of existing dataset. dpgen autotest: Autotest for Deep Potential. For detailed usage and parameters, readDP-GEN documentation. ...
Type map, which should match types in the initial data. e.g. [“C”, “H”, “O”] reaxff:# type:dict argument path:init_reaction_jdata/reaxff Parameters for ReaxFF NVT MD. data:# type:str argument path:init_reaction_jdata/reaxff/data ...
usage: dpgen [-h] {init_surf,init_bulk,auto_gen_param,init_reaction,run,run/report,collect, ˓→simplify,autotest,db,gui} ... 2.1 Sub-commands 2.1.1 init_surf Generating initial data for surface systems. dpgen init_surf [-h] PARAM [MACHINE] Positional Arguments PARAM MACHINE parameter...