Discussions

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  Using dpdata package to generate training set from CP2K2023 version

  cp2k

  StealFox97 asked Jul 18, 2023 in Q&A · Answered

  

  

  

  

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  Inquiry about Energy Label Source in DeepMD-kit's Fitting Network

  yanjin-tech asked May 7, 2024 in Q&A · Unanswered

  

  

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  dpdata error: IndexError: list index out of range

  Iris940920 asked May 23, 2023 in Q&A · Unanswered

  

  

  

  

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  Loss global cell vector direction info when convert between fmt

  ZLI-afk asked Apr 17, 2024 in Q&A · Unanswered

  

  

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  When i use dpdata and cp2kdata to convert cp2k MD data,I encountered an error,The content of this error is :dpdata.data_type.DataError: Shape of coords is (67, 1056, 3), but expected (68, 1056, 3).

  llllkkkkkoo asked Mar 25, 2024 in Q&A · Closed · Answered

  

  

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  Conversion of CP2K output file using dpdata

  cp2k

  mayankbisht1 asked Mar 13, 2024 in Q&A · Unanswered

  

  

  

  

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  How to use dpdata to build dataset with lots of Gaussian logs?

  PenguinW1105 asked Mar 25, 2024 in Q&A · Unanswered

  

  

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  When dpgen is running, why is there no virial file in the file converted from dpdata?

  cp2k

  12jscvb asked Jan 23, 2024 in Q&A · Unanswered

  

  

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  When using dpdata to convert xyz format data of GAP potential, why does the number of converted frames differ too much from the declared frame number of about 18000?

  composites123 asked Dec 1, 2023 in Q&A · Answered

  

  

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  Handling CP2K AIMD Output with Custom Step Frequency for dpdata

  lbyqtttt asked Feb 5, 2024 in Q&A · Answered

  

  

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  the assertion error with dpdata command

  haku0462 asked Jan 19, 2024 in Q&A · Unanswered

  

  

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  A reading error for OUTCAR file

  WeJear asked Jan 9, 2024 in Q&A · Unanswered

  

  

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  How does dpdata convert lammps traj.lammpstrj to xyz format

  wontfix This will not be worked on

  twoslucky started Dec 26, 2023 in General

  

  

  

  

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  How do I generate the POSCAR files in sys_configs from the training data I ran with cp2k?

  Baopidragon1 asked Dec 25, 2023 in Q&A · Answered

  

  

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  Regarding the issue with the "se_e2_a" and "se_e3" models, seeking advice.

  composites123 asked Dec 7, 2023 in Q&A · Closed · Unanswered

  

  

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  UserWarning: The following structures were unconverged: [1, 2, 3, 4, 5, 6, 7, 8, 9]; so they are not collected. f"The following structures were unconverged: {rec_failed}; " + prt

  Niuxf16 asked Nov 16, 2023 in Q&A · Unanswered

  

  

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  dpdata cannot read OUTCAR file

  Gemstrom asked Nov 14, 2023 in Q&A · Unanswered

  

  

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  How to generate polarizability data for training

  chayanroy3 asked Sep 26, 2023 in Q&A · Unanswered

  

  

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  Why do the following errors occur when converting the output file of QE structure optimization into the input file of deepmd-kit using dpdata? How can we solve this problem

  Hewujiutian asked Jun 27, 2023 in Q&A · Unanswered

  

  

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  How to convert "extxyz" format into deepmd data

  oskfuta asked Nov 10, 2023 in Q&A · Unanswered

  

  

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  Error training DeepMD NN on XYZ data converted with dpdata

  dmilardovich asked Mar 8, 2023 in Q&A · Answered

  

  

  

  

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  Does dpdata not support custom data type?

  link89 started Nov 23, 2023 in General

  

  

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  Does the data output from dpdata consider periodic boundary conditions?

  xinyu1905 asked Nov 21, 2023 in Q&A · Unanswered

  

  

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  preparing data from CP2K aimd output

  sli259 asked Nov 16, 2022 in Q&A · Closed · Unanswered

  

  

  

  

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  convert data from CP2K aimd output

  WeJear asked Nov 14, 2023 in Q&A · Closed · Unanswered

  

  

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