Converting ASE Trajectory Files with dpdata

[trevitran]

Hello,

I am trying to convert my ASE trajectory files with dpdata, however, I am getting the following error message:
File "prepare_data.py", line 2, in
dsys = dpdata.LabeledSystem('cluster1.traj')
File "/home/trevi.tran/.local/lib/python3.7/site-packages/dpdata/system.py", line 1186, in init
self.from_fmt(file_name, fmt, type_map=type_map, begin= begin, step=step, **kwargs)
File "/home/trevi.tran/.local/lib/python3.7/site-packages/dpdata/system.py", line 148, in from_fmt
raise RuntimeError('unknow data format ' + fmt)
RuntimeError: unknow data format traj

I am currently using the following software versions:

• deepmd-kit 2.0.2
• dpdata 0.2.1
• Python 2.7.5

Any suggestions on how to convert my data? Thank you

[njzjz]

Try to add the argument fmt="ase/structure".

[trevitran]

Thank you for getting back to me. I am still getting the same error message:
File "prepare_data.py", line 3, in
dsys = dpdata.LabeledSystem('cluster1.traj')
File "/home/trevi.tran/.local/lib/python3.7/site-packages/dpdata/system.py", line 1186, in init
self.from_fmt(file_name, fmt, type_map=type_map, begin= begin, step=step, **kwargs)
File "/home/trevi.tran/.local/lib/python3.7/site-packages/dpdata/system.py", line 148, in from_fmt
raise RuntimeError('unknow data format ' + fmt)
RuntimeError: unknow data format traj

Attached is a photo of my script:

The file "cluster1.traj" is my ASE trajectory file.

[njzjz]

dsys = dpdata.LabeledSystem("cluster1.traj", fmt="ase/structure")

[trevitran]

When I run the updated scripted shown above, I get the following error message:
File "prepare_data.py", line 2, in
dsys = dpdata.LabeledSystem("cluster1.traj", fmt="ase/structure")
File "/home/trevi.tran/.local/lib/python3.7/site-packages/dpdata/system.py", line 1186, in init
self.from_fmt(file_name, fmt, type_map=type_map, begin= begin, step=step, **kwargs)
File "/home/trevi.tran/.local/lib/python3.7/site-packages/dpdata/system.py", line 148, in from_fmt
raise RuntimeError('unknow data format ' + fmt)
RuntimeError: unknow data format ase/structure
[trevi.tran@kepler quinoline]$ enw prepare_data.py

[njzjz]

Please upgrade dpdata to a newer version.

[trevitran]

I upgraded dpdata to a newer version (0.2.4) and received this error message. Is there any other way I can convert my ASE files to be compatible with DeePMD? Thank you.