problems about converting cp2k results to datasets by using cp2kdata

[dlProjectYue]

When I use cp2kdata to convert the cp2k results, I get the wrong results:

I don't know how to fix this. Please help me!

[robinzyb]

could you please provide the script?

[dlProjectYue]

And another problem is that, when I tried to run 1step MD by excluding above script and use dpdata. It shows wrong information bellow:

I searched about similar solution which you said that I should delete the energy file. But actually I don't know why this happened. I run 1 step MD, but energy file shows two results. which line in scripts caused this? Could you please help me?

[dlProjectYue]

When I used this md.inp, it still shows AssertionError, assert first_cell.shape==(1,3,3). I don't know why.
md (2).zip

[dlProjectYue]

And another problem is that, when I tried to run 1step MD by excluding above script and use dpdata. It shows wrong information bellow: I searched about similar solution which you said that I should delete the energy file. But actually I don't know why this happened. I run 1 step MD, but energy file shows two results. which line in scripts caused this? Could you please help me?

I know that this is due to the output frequency. If I set printing frequency of different parameters as 1, it didn't show this information.

[robinzyb]

could you please provide the script?

The python code you used to covert cp2k data

[dlProjectYue]

I just use codes like "data=dpdata.LabeledSystem('./',cp2k_output_name='output_file.log',fmt='cp2kdata/md')"

[robinzyb]

There are some errors on parsing the output. I would like to request you to upload the output in order to diagnise.

[robinzyb]

cp2k_output_name=None

[dlProjectYue]

Thanks for your suggestion! I tried to use data=dpdata.LabeledSystem(cp2k_output_name=None) , it shows no error. But data actually has 0 frame.

[robinzyb]

supposed to be the following,

cells = np.arrary([[10.0, 0, 0], [0,10,0], [0,0,10]])
data=dpdata.LabeledSystem('./',cp2k_output_name=None, cells=cells, fmt='cp2kdata/md')

because the cells information is expected to be provided by users instead of output
anyhow, glad to see you solve the problem.

One last thing, once everything's sorted, could you mark one reply as the answer and close this discussion? Thank you and have a good day.

[dlProjectYue]

Sorry to bother you again. Even though I know the results, I tried to use your suggestion but it shows the errors like this.

[robinzyb]

this means the cp2kdata and dpdata are not installed under same environment

[qizh5]

Sorry, I met the same question with [dlProjectYue], and I try to delete output.out file .
And the python code is
cells = np.array([[16.0, 0, 0], [0,16,0], [0,0,16]])
data=dpdata.LabeledSystem('./',cp2k_output_name=None, cells=cells, fmt='cp2kdata/md')
It gave the following error message.

It seems that an output file must be provided. I don't konw what the problem is. Could you help me?

[qizh5]

It's my output file
Uploading output.zip…