deepmodeling/dpdata

Issues

• [Feature Request]

  #642 opened 3 months ago by ZLI-afk
  0

• [BUG] convesion from cp2k output to deepMD format

  #673 opened 25 days ago by link796
  2

• [BUG] system cannot be appended to multi-systems if it has been dumped in mixed type format

  #670 opened a month ago by wanghan-iapcm
  0

• [BUG] The LabeledSystem would raise error when the abacus log file does not contain force

  #662 opened a month ago by floatingCatty
  3

• the structure file lammps.lmp can not be transformed to lammps.dump

  #664 opened a month ago by MumuMaster2021
  1

• [BUG] LabeledSystem from OUTCAR not working

  #359 opened 2 years ago by hoba87
  6

• slow to import dpdata

  #526 opened 2 months ago by link89
  4

• [BUG] Wrong cell shape when convert structure between `vasp/poscar` and `lammps/lmp`

  #651 opened 2 months ago by ZLI-afk
  3

• [Record] Support dpdata by submitting cp2kdata to conda forge

  #637 opened 3 months ago by robinzyb
  2

• [BUG] Unable to handle incomplete trajectories

  #616 opened 4 months ago by nbzy1995
  0

• [BUG] could not convert string to float

  #611 opened 4 months ago by TongaoY
  0

• Can not print virial information by using CP2K(2022.2 version)

  #602 opened 4 months ago by smc-lucky
  2

• [Feature Request] ASE's traj format

  #610 opened 4 months ago by thangckt
  1

• [Feature Request] dpdata in conda-forge channel need to be updated.

  #612 opened 4 months ago by QuantumMisaka
  1

• Using the DP model to predict the energy of each frame structure in the LAMMPS trajectory

  #609 opened 4 months ago by XuFanffei
  1

• [BUG] dpdata extracts incorrect box information when extracting NPT_F dynamics trajectories calculated by cp2k (version 7.1)

  #589 opened 6 months ago by xiaohe-njust
  7

• How does dpdata convert lammps traj.lammpstrj to xyz format

  #592 opened 6 months ago by twoslucky
  0

• [BUG] list index out of range when converting ABACUS MD output files to data.gro

  #588 opened 6 months ago by iid-ccme
  2

• dp data cannot translate OUTCAR results in machine learning AIMD(MLAIMD)

  #586 opened 7 months ago by Suyoung999999999
  6

• [BUG] only "VOLUME and BASIS-vectors are now included. "

  #522 opened a year ago by HYEPIC
  0

• Error with converting CP2K AIMD_output

  #378 opened 8 months ago by yunjian-hash
  12

• When using dpdata to convert the CP2K output file into an MD executable file, it can be converted when the MD in CP2K-inp is 1, but when the MD is converted to 100, the following error occurs:AssertionError

  #544 opened 8 months ago by XuFanffei
  1

• [BUG] _Problems reading vasp's output file vasprun.xml

  #480 opened 8 months ago by BZBJ224
  0

• [BUG] virials issue in vasprun.xml

  #536 opened 8 months ago by HsuQuinn
  3

• [BUG]When I use a script to convert OUTCAR to npy format, I encounter the following error：

  #348 opened 2 years ago by BraunSakai
  2

• [BUG] the coords can't be identified when read_from gaussian log file

  #512 opened 8 months ago by Zhang-Zhiyuan-zzy
  0

• Change values of dpdata.LabeledSystem() and multi frames for ‘abacus/scf’

  #455 opened a year ago by AroundPeking
  0

• [BUG] Reading data error for ABACUS 3.2

  #449 opened a year ago by scott-5
  1

• [BUG] Cell file read incorrectly for 'qe/cp/traj' format

  #517 opened a year ago by rashidrafeek
  2

• [BUG] OUTCAR transformation

  #347 opened 2 years ago by mukui123
  4

• the result is empty when dpdata complete the task of converting the data of cp2k to the data of deepmd

  #556 opened 8 months ago by 12jscvb
  12

• [BUG] dpdata support cp2k v2023.1

  #508 opened 10 months ago by PolyuWeldingSpock
  4

• After installing cp2kdata, the trajectory with an MD of 100 Although the trajectory can be read But throw an error:dpdata.system.DataError: Shape of coords is (51, 130, 3), but expected (5001, 130, 3

  #543 opened 9 months ago by XuFanffei
  8

• an error processing AIMD data for CP2K

  #462 opened a year ago by caojiachun
  10

• [BUG] _dpdata cannot recognize the cp2k9.1 output file_

  #486 opened a year ago by Zhihaoiee
  2

• cp2k 2023 changes its output format

  #507 opened 10 months ago by singlebook
  0

• [BUG]when cutting a dataset of cp2k/aimd, the command of data.sub_system made such a bug.

  #439 opened a year ago by jiaweiGe472
  15

• dpdata reported an error processing AIMD data for CP2K

  #458 opened 10 months ago by we12306
  1

• [BUG] fmt="cp2k/aimd_output" unable to read CP2K9.1 log file

  #331 opened 10 months ago by JoesonCheung
  1

• [BUG] fail merging three dataset from cp2k/aimd using the command of append.

  #438 opened 10 months ago by jiaweiGe472
  1

• Not all energy calculated in energy.raw during 02.fp step

  #566 opened a year ago by anseongpark
  2

• ibrav > 1 not supported yet.

  #408 opened a year ago by francescomambretti
  3

• [BUG] File name too long error when trying to use a long type_map

  #553 opened 9 months ago by wanghan-iapcm
  1

• An error

  #435 opened a year ago by Taixi-Feng
  2

• When I use a script to convert aimd_siesta to deepmd format. I encounter the following error:

  #441 opened a year ago by marciosampaio
  1

• Code format

  #344 opened a year ago by zezhong-zhang
  4

• [BUG]Dpdata-Gaussian Error

  #404 opened 2 years ago by wuxxuu
  4

• New feature request for perturbation process

  #393 opened 2 years ago by LiangWenshuo1118
  0

• [BUG] Bug in reading lammps trajectory files with random type id

  #375 opened 2 years ago by Angel-Jia
  0

• [BUG] The order of elements affects the judgment of molecular formula

  #333 opened 2 years ago by HuangJiameng
  1