The Class dpdata.MultiSystems can read data from a dir which may contains many files of different systems, or from single xyz file which contains different systems.Use dpdata.MultiSystems.from_dir to read from a
dpdata是支持SIESTA输出的读取的，详见：Supported Formats。其中支持了动力学AIMD轨迹的输出，下面仅以此为...
# 输入所需文件:output import dpdata import os import glob for dir in os.listdir(输入文件所在路径): data = dpdata.MultiSystems(*[dpdata.LabeledSystem(x, fmt="cp2k/output") for x in glob.glob(os.path.join(path,dir,"output"))], type_map=["H","C","N"]) data.to_deepmd_npy(os....
pip install dpdata 如果这个命令返回错误,说明dpdata可能不是一个公开可用的库,或者名称有误。确认模块安装后的可导入性: 安装完成后,尝试在Python解释器中导入dpdata来确认是否可以成功导入: python import dpdata 如果仍然出现ModuleNotFoundError,可能是因为安装过程有问题,或者dpdata模块依赖于其他未安装的库。如果...
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importdpdatadsys=dpdata.LabeledSystem('OUTCAR')dsys.to('deepmd/npy','deepmd_data',set_size=dsys.get_nframes()) get_nframes()method gets the number of frames in theOUTCAR, and the argumentset_sizeenforces that the set size is equal to the number of frames in the system, viz. only ...
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import dpdata import numpy as np data = dpdata.LabeledSystem('/root/gz',cp2k_output_name='cp...
dpdata有multisystem可以用，可以使用这个一次转换多个log。另外，建议贴出具体的code和报错。
importdpdatadsys=dpdata.LabeledSystem("OUTCAR")dsys.to("deepmd/npy","deepmd_data",set_size=dsys.get_nframes()) get_nframes()method gets the number of frames in theOUTCAR, and the argumentset_sizeenforces that the set size is equal to the number of frames in the system, viz. only ...