Comments (2)
Hello shichuan, i'm a beginner of dpgen code, i encountered the same question when i run the init_bulk step to produce the initial data set of the deepd-kit by using dpdata code to convert the 'OUTCAR' to 'npy' files, have you fixed it and could you please share your way, any advices you provide will be appreciated.
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The problem has been sovled. Fix "NWRITE=2" when you conduct an AIMD simulation to get OUTCAR.
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Related Issues (20)
- 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 HOT 1
- [BUG] File name too long error when trying to use a long type_map HOT 1
- the result is empty when dpdata complete the task of converting the data of cp2k to the data of deepmd HOT 12
- dp data cannot translate OUTCAR results in machine learning AIMD(MLAIMD) HOT 6
- [BUG] list index out of range when converting ABACUS MD output files to data.gro HOT 2
- [BUG] dpdata extracts incorrect box information when extracting NPT_F dynamics trajectories calculated by cp2k (version 7.1) HOT 7
- How does dpdata convert lammps traj.lammpstrj to xyz format
- Can not print virial information by using CP2K(2022.2 version) HOT 2
- Using the DP model to predict the energy of each frame structure in the LAMMPS trajectory HOT 1
- [Feature Request] ASE's traj format HOT 1
- [BUG] could not convert string to float
- [Feature Request] dpdata in conda-forge channel need to be updated. HOT 1
- [BUG] Unable to handle incomplete trajectories
- [Record] Support dpdata by submitting cp2kdata to conda forge HOT 2
- [Feature Request]
- [BUG] Wrong cell shape when convert structure between `vasp/poscar` and `lammps/lmp` HOT 3
- [BUG] The LabeledSystem would raise error when the abacus log file does not contain force HOT 3
- the structure file lammps.lmp can not be transformed to lammps.dump HOT 1
- [BUG] system cannot be appended to multi-systems if it has been dumped in mixed type format
- [BUG] convesion from cp2k output to deepMD format HOT 2
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