Discussions

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  Bug Report with Cp2k_aimdoutput

  xiangyyu started Aug 11, 2022 in General

  

  

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  usingVASP-AIMD dpdata error

  WhiteCrosstheRiver asked Aug 4, 2022 in Q&A · Answered

  

  

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  IndexError for version 0.2.7

  willphy123 asked Jul 14, 2022 in Q&A · Unanswered

  

  

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  convet OUTCAR to multiframe-lmp dump data

  Wangmumu0403 asked Jun 20, 2022 in Q&A · Unanswered

  

  

  

  

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  Extraction of virial data from CP2K Trajectory using "cp2k/aimd_output"

  PWFYeung asked Jun 28, 2022 in Q&A · Unanswered

  

  

  

  

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  Difference in virial data from cp2k .log file and .stress file

  wontfix This will not be worked on

  PWFYeung started Jun 29, 2022 in General

  

  

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  dpdata cannot convert QE output into npy files

  Coldwater-fish asked Jun 12, 2022 in Q&A · Unanswered

  

  

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  Reshape error for ms.to_deepmd_npy()

  kimiaGF asked May 31, 2022 in Q&A · Unanswered

  

  

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  dpdata get_nframes() returns different number than number of rows in force/energy/virial vector

  kimiaGF asked May 18, 2022 in Q&A · Answered

  

  

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  assertionerror when dpdata read vasp/outcar

  17826265750 asked May 14, 2022 in Q&A · Unanswered

  

  

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  Indexerror after update to 0.2.6

  hu-lm asked May 12, 2022 in Q&A · Answered

  

  

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  MultiSystems cannot generate deepmd

  warriors1523 asked Mar 16, 2022 in Q&A · Unanswered

  

  

  

  

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  LabeledSystem not able to read OUTCAR in some instances

  kimiaGF asked May 5, 2022 in Q&A · Unanswered

  

  

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  Best way to separate multi-system data into validation and training set?

  kimiaGF asked Mar 9, 2022 in Q&A · Unanswered

  

  

  

  

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  convert qe cp.x output to deepmd format

  CompRhys started Mar 9, 2022 in General

  

  

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  dp train on multiple systems giving list index error

  kimiaGF asked Mar 7, 2022 in Q&A · Answered

  

  

  

  

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  dpdata for multiple systems of different frame sizes

  kimiaGF asked Feb 15, 2022 in Q&A · Answered

  

  

  

  

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  How can I convert a GAUSSIAN file

  ShaochengShen asked Feb 9, 2022 in Q&A · Unanswered

  

  

  

  

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  A problem occurred in DP predicting after the version upgrade

  zhao-w-en asked Nov 25, 2021 in Q&A · Unanswered

  

  

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  extracting forces and energies for lammps data

  nisargjoshi10 asked Nov 19, 2021 in Q&A · Unanswered

  

  

  

  

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  QE including virials data

  saeedshahi asked Nov 5, 2021 in Q&A · Unanswered

  

  

  

  

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  How to convert extxyz format parsed from ASE to deepmd .npy data?

  rangateja asked Oct 10, 2021 in Q&A · Unanswered

  

  

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  dpdata/system.py POSCAR naming

  lammps-vasp asked Sep 2, 2021 in Q&A · Unanswered

  

  

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  I have use dpdata generate box.raw coord.raw, how can I generate energy.npy and force.npy ?

  tonystarkiss asked Jul 30, 2021 in Q&A · Unanswered

  

  

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  how to solve ModuleNotFoundError: No module named 'rdkit'?

  tonystarkiss asked Jul 30, 2021 in Q&A · Unanswered

  

  

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