<div>Hello everyone, I have simulated 46 argon atoms using cp2k and now trying to convert data into compressed format for generating deepmd ml potentials. Now in between I faced this error after running the python script. <br /></div><div>Traceback (most recent call last):<br /> File "/home/adityashukla/Downloads/md_simulations/deepmd/cp2k_md/compress.py", line 6, in <module><br /> data = dpdata.LabeledSystem("cp2k_md", fmt="cp2k/aimd_output")<br /> File "/home/adityashukla/miniconda3/lib/python3.13/site-packages/dpdata/system.py", line 197, in __init__<br /> self.from_fmt(<br /> ~~~~~~~~~~~~~^<br /> file_name,<br /> ^^^^^^^^^^<br /> ...<5 lines>...<br /> **kwargs,<br /> ^^^^^^^^^<br /> )<br /> ^<br /> File "/home/adityashukla/miniconda3/lib/python3.13/site-packages/dpdata/system.py", line 234, in from_fmt<br /> return self.from_fmt_obj(load_format(fmt), file_name, **kwargs)<br /> ~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^<br /> File "/home/adityashukla/miniconda3/lib/python3.13/site-packages/dpdata/system.py", line 1224, in from_fmt_obj<br /> data = fmtobj.from_labeled_system(file_name, **kwargs)<br /> File "/home/adityashukla/miniconda3/lib/python3.13/site-packages/cp2kdata/dpdata_plugin.py", line 93, in from_labeled_system<br /> cp2kmd = Cp2kOutput(output_file=cp2k_output_name,<br /> run_type="MD",<br /> ...<2 lines>...<br /> restart=restart<br /> )<br /> File "/home/adityashukla/miniconda3/lib/python3.13/site-packages/cp2kdata/output.py", line 122, in __init__<br /> parse_run_type()<br /> ~~~~~~~~~~~~~~^^<br /> File "/home/adityashukla/miniconda3/lib/python3.13/site-packages/cp2kdata/output.py", line 376, in parse_md<br /> self.md_info = self.get_md_info(ensemble_type=self.ensemble_type,<br /> ~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^<br /> filename=self.filename)<br /> ^^^^^^^^^^^^^^^^^^^^^^^<br /> File "/home/adityashukla/miniconda3/lib/python3.13/site-packages/cp2kdata/output.py", line 591, in get_md_info<br /> raise ValueError("cp2kdata dosen't know your MD ensemble type!")<br /><b>ValueError: cp2kdata dosen't know your MD ensemble type!</b></div><div><br /></div><div>can someone please help me to rectify this error. I am attaching my input file, output file and python script. <br /></div>
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