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  【dpdata】How to Read Virials Data from cp.x Output Using dpdata?

  hellolori asked Jul 11, 2025 in Q&A · Unanswered

  

  

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  An error occurred in dpdata (cp2kdata) during the dpgen process: “‘NoneType’ and ‘float’”.

  bihaodong asked Jul 24, 2025 in Q&A · Unanswered

  

  

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  dpdata, vasp, NWRITE=0,2

  chtchelkatchev asked May 6, 2025 in Q&A · 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 paper

  njzjz started Jun 24, 2025 in General

  

  

  

  

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  cp2kdata/md format conversion fails with PRINT_LEVEL LOW despite external files (pos, frc, ener)

  awaiting response

  Yiwei666 asked May 29, 2025 in Q&A · Answered

  

  

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  Not all frames can be extracted from the VASP OUTCAR file

  xwxwshi asked May 27, 2025 in Q&A · Unanswered

  

  

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  cp2k data conversion AssertionError error

  FyDing-59 asked May 6, 2025 in Q&A · Unanswered

  

  

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  How to convert the data of Orca into the corresponding format using dpdata?

  Yancy-Luke asked Mar 25, 2025 in Q&A · Unanswered

  

  

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  How to match train and test set atom order

  ankitmathanker asked Mar 18, 2025 in Q&A · Unanswered

  

  

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  dpdata cannot find forces in OUTCAR block

  kunbc asked Mar 8, 2025 in Q&A · Unanswered

  

  

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  Conversion Factor for CP2K

  hanao2 asked Feb 22, 2025 in Q&A · Answered

  

  

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  ValueError: operands could not be broadcast together with shapes (41696,3,3) (41684,1,1) , Error While converting cp2k data to input data for DeepMD using dpdata

  369pankaj asked Jan 24, 2025 in Q&A · Unanswered

  

  

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  Regarding the unit conversion between angstroms and Bohr, the inconsistency between dpdata and ABACUS

  JGHan7 asked Jan 2, 2025 in Q&A · Unanswered

  

  

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  Feasibility to Change Atom Order in dpdata

  Gemstrom started Dec 14, 2024 in General

  

  

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  problems about converting cp2k results to datasets by using cp2kdata

  dlProjectYue asked Nov 22, 2024 in Q&A · Answered

  

  

  

  

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  Can DeepMD read the output file of ORCA？

  berlye started Mar 3, 2023 in General

  

  

  

  

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  dpdata cannot find forces in OUTCAR block

  EricGaoOm asked Dec 4, 2024 in Q&A · Unanswered

  

  

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  Trouble converting CP2K data to DeepMD input file

  gwenwhite asked Oct 31, 2024 in Q&A · Answered

  

  

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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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  should the energy in erergy.raw be the free energy F or the internal energy E=F+TS

  pig-pig-man2020 asked Jun 15, 2022 in Q&A · Unanswered

  

  

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  How to predict a system's energies through a pt file? 🙏

  The-one-on-the-moon asked Sep 24, 2024 in Q&A · Answered

  

  

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  Separate coordinate and force files from CP2K for conversion

  nihals756 asked Sep 19, 2024 in Q&A · Unanswered

  

  

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  Why the Gaussian keyword is required for reading?

  phys-chem started Aug 23, 2024 in General

  

  

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  How does DPDATA understand MD-Singlepoint-Relax in CP2K

  EYErbil asked Jul 31, 2024 in Q&A · Unanswered

  

  

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