接下来的例子也是在 DP-GEN管理节点-LBG_DP-GEN_0.10.4_v1 的节点上完成的。 init有两个子命令,一个是init_bulk,另一个是init_surf,顾名思义,根据体系是bulk还是surface来选择使用二者之一。 这里以Li-Si晶体结构为例,讲解init_bulk的用法。你可以在完成后进一步尝试init_surf构建表面体系的初始数据集。 ini...
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...
argument path:init_reaction_jdata/type_map 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:#
init_surf : Generating initial data for surface systems. run : Main process of Deep Generator. test: Auto-test for Deep Potential. db: Collecting data from DP-GEN. Download and Install One can download the source code of dpgen by git clone https://github.com/deepmodeling/dpgen.git then...
init_batch_size: type: str | list[typing.Union[int, str]], optional argument path: simplify_jdata/init_batch_size Each number is the batch_size of corresponding system for training in init_data_sys. One recommended rule for setting the sys_batch_size and init_batch_size is that batch_si...
init_surf: Generating initial data for surface systems. run: Main process of Deep Generator. test: Auto-test for Deep Potential. db: Collecting data from DP-GEN. Download and Install One can download the source code of dpgen by git clone https://github.com/deepmodeling/dpgen.git ...
第一步:使用vasp对MoS2结构优化 INCAR: SYSTEM = 2D ENCUT = 500 PREC = N GGA = PE ISIF = 4 ISYM = 2 LREAL= F EDIFF = 1E-6 EDIFFG = -0.001 ALGO = Normal ISMEAR = 0 SIGMA = 0.02 NSW = 10000 IBRION = 1 LWAVE = F LCHARG = F ...
dpgen.data.arginfo.init_bulk_jdata_arginfo() → Argument[source]# Generate arginfo for dpgen init_bulk jdata. Returns: Argument dpgen init_bulk jdata arginfo dpgen.data.arginfo.init_bulk_mdata_arginfo() → Argument[source]# Generate arginfo for dpgen init_bulk mdata. Returns: Argument...
usage: dpgen [-h] {init_surf,init_bulk,run,run/report,test,db} ... dpgen is a convenient script that uses DeepGenerator to prepare initial data, drive DeepMDkit and analyze results. This script works based on several sub- commands with their own options. To see the options for the ...
dpgen.database.run.db_run(args)[source] dpgen.database.run.parsing_gaussian(path, output='dpgen_db.json')[source] dpgen.database.run.parsing_pwscf(path, output='dpgen_db.json')[source] dpgen.database.run.parsing_vasp(path, config_info_dict, skip_init, output='dpgen_db.json', ...