search

robinzyb / cp2kdata

cp2k postprocessing tools
https://robinzyb.github.io/cp2kdata/
GNU Lesser General Public License v3.0
54 stars 18 forks source link

Error in dpdata plugin #13

Closed rajanpir closed 11 months ago

rajanpir commented 1 year ago

Hello: I encountered the following error when I try to prepare training data from the CP2K MD calculation with the dpdata plugin. I have the following output files in my working directory: energy.out (main output file), qmworks-cp2k-1.ener, qmworks-cp2k-1.cell, qmworks-cp2k-frc-1.xyz, qmworks-cp2k-pos-1.xyz, qmworks-cp2k-1.stress

CP2K VERSION: 6.1

Can you please provide some suggestions to resolve this error.

import dpdata cp2kmd_dir = "./test" cp2kmd_output_name = "energy.out" dp = dpdata.LabeledSystem(cp2kmd_dir, cp2k_output_name=cp2kmd_output_name, fmt="cp2kdata/md") --- You are parsing data using package Cp2kData --- Traceback (most recent call last): File "", line 1, in File "/afs/enea.it/por/user/irpannee/miniconda3/envs/deepmd/lib/python3.10/site-packages/dpdata/system.py", line 281, in init self.from_fmt( File "/afs/enea.it/por/user/irpannee/miniconda3/envs/deepmd/lib/python3.10/site-packages/dpdata/system.py", line 318, in from_fmt return self.from_fmt_obj(load_format(fmt), file_name, kwargs) File "/afs/enea.it/por/user/irpannee/miniconda3/envs/deepmd/lib/python3.10/site-packages/dpdata/system.py", line 1162, in from_fmt_obj data = fmtobj.from_labeled_system(file_name, kwargs) File "/afs/enea.it/por/user/irpannee/miniconda3/envs/deepmd/lib/python3.10/site-packages/cp2kdata/dpdata_plugin.py", line 71, in from_labeled_system cp2kmd = Cp2kOutput(output_file=cp2k_output_name, run_type="MD", path_prefix=path_prefix) File "/afs/enea.it/por/user/irpannee/miniconda3/envs/deepmd/lib/python3.10/site-packages/cp2kdata/output.py", line 100, in init Parse_Run_Type[self.GlobalInfo.run_type]() File "/afs/enea.it/por/user/irpannee/miniconda3/envs/deepmd/lib/python3.10/site-packages/cp2kdata/output.py", line 390, in parse_md self.num_frames = len(self.energies_list) AttributeError: 'Cp2kOutput' object has no attribute 'energies_list'. Did you mean: 'get_energies_list'?

robinzyb commented 1 year ago

Hello, I think it should work. Your code looks well. But it seems the code didn't find the "ener" file. Can you send me the files or have you manage to convert it?