wiki/software_usage/DeePMD-kit/

[giscus[bot]]

wiki/software_usage/DeePMD-kit/

https://wiki.cheng-group.net/wiki/software_usage/DeePMD-kit/

[DM0815]

请问使用了帮助的脚本将cp2k文件转为npy文件，除了手动依次将五个文件安比例分开，如何将数据集分为训练和验证集,(dpdata处理不了cp2k的output）

[robinzyb]

dpdata可以处理吧。请问你是用什么fmt处理的呢？

[DM0815]

谢谢你的回复，之前是cp2k的 版本比较高，一直报错，后面在github里面的问题里面看到了相关问题。然后我就用vasp去生成数据了

[robinzyb]

我注意到了这个问题最近我会更新一下dpdata。

[we12306]

请问使用
import dpdata
x = dpdata.LabeledSystem('REFTRAJ', fmt='cp2k/aimd_output')
x.to('deepmd/npy', 'dpmd_npy', set_size=x.get_nframes()) 去转化AIMD数据时出现以下错误是什么情况：
x.to('deepmd/npy', 'dpmd_npy', set_size=x.get_nframes())
File "/home/we12306/deepmd-kit/lib/python3.10/site-packages/dpdata/system.py", line 349, in to
return self.to_fmt_obj(load_format(fmt), *args, **kwargs)
File "/home/we12306/deepmd-kit/lib/python3.10/site-packages/dpdata/system.py", line 1197, in to_fmt_obj
return fmtobj.to_labeled_system(self.data, *args, **kwargs)
File "/home/we12306/deepmd-kit/lib/python3.10/site-packages/dpdata/format.py", line 84, in to_labeled_system
return self.to_system(data, *args, **kwargs)
File "/home/we12306/deepmd-kit/lib/python3.10/site-packages/dpdata/plugins/deepmd.py", line 64, in to_system
dpdata.deepmd.comp.dump(file_name, data, set_size=set_size, comp_prec=prec)
File "/home/we12306/deepmd-kit/lib/python3.10/site-packages/dpdata/deepmd/comp.py", line 94, in dump
nframes = data["cells"].shape[0]
AttributeError: 'list' object has no attribute 'shape'