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...
"init_data_sys": ["00data/training_data/H2O1" # 初始数据集路径除前缀后的部分。所以我的初始数据集路径为:"../00data/training_data/H2O1" ], "sys_configs_prefix": "../", # 用于动力学模拟的结构种子路径中的前缀 "sys_configs": [ ["00data/initial_structure/1/*"] # 用于动力学模拟的...
"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...
argument path: init_reaction_mdata/reaxff/command Command of a program. machine: type: dict argument path: init_reaction_mdata/reaxff/machine batch_type: type: str argument path: init_reaction_mdata/reaxff/machine/batch_type The batch job system type. Option: Fugaku, SlurmJobArray, Slurm,...
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__.py (1) 51-51: Refactor print statements to use f-strings Using f-strings enhances readability and consistency in Python 3. Apply the following changes: - print("%10s %10s %s" % (modui, mm.__version__, mm.__path__[0])) # noqa: UP031 + print(f"{modui:10s}...
$ dpgen2 download CONFIG ID -i 0-8 8 9 -d prep-run-train/input/init_data prep-run-lmp/output/trajs $ dpgen2 download CONFIG ID -i 0-8 8 9 -d prep-run-train/input/init_data prep-run-explore/output/trajsThe command will download the init_data of prep-run-train's input and...
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...
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 =…
Init_bulk You may prepare initial data for bulk systems with VASP by: dpgeninit_bulkPARAM[MACHINE] The MACHINE configure file is optional. If this parameter exists, then the optimization tasks or MD tasks will be submitted automatically according to MACHINE.json....