dpdata

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### Summary When I was checking the type map converted by dpdata, I found that the atomic order and count were inconsistent with those in the POSCAR file, and also...

Cc-12342234

chore: fix benchmark import

2

more accurate

njzjz

[BUG] Unexpected element order from gro to lammps data file

2

### Bug summary I am trying to convert a gro file to a lammps data file using the following command: ``` import dpdata data = dpdata.System("test.gro") data.to_lammps_lmp("test.data") print(data.get_atom_names()) ``` and...

shadowater

[BUG] Abnormal Box Definition after Conversion from ABACUS stru File to LAMMPS lmp File

2

### Bug summary I encountered a problem when converting an ABACUS structure file (stru) to a LAMMPS format (lmp) using dpdata. The resulting lmp file contains an invalid box definition,...

YuanFeiyue20

feat: support zero-count elements in type_map for sort_atom_names

3

- Refactor `sort_atom_names` to correctly handle `type_map` with zero-count elements while preserving existing alphabetical sorting behavior. - Only validate atom types that actually appear (count > 0) against the provided...

SchrodingersCattt

[feature request] dpdata Fails to Convert QE AIMD Output to npy Files

4

### Bug summary I'm new to DeepMD and trying to convert a QE scf.out file into the DeepMD/npy format, but dpdata keeps failing. qe/pw/scf parser raises AttributeError: 'numpy.ndarray' object has...

zzzruru

[BUG] multi dirs including with OUTCAR(single-point calc mode) can not be converted into deepmd_data together by dpdata

2

### Bug summary I have one dir containing with multi single point calculation files,I wish I could use one command to convert such files into one deepmd format file with...

WhiteCrosstheRiver

feat: do not output spin info for lmp format

4

fix issue #885 in dpdata and issue #312 in dpgen2 However, adding an additional parameter is not the best method. Please provide another way to fix this issue, thanks. ##...

OutisLi

This PR addresses a critical issue where dpdata would throw unhelpful `ValueError: could not convert string to float` errors when parsing malformed VASP files, making it difficult for users to...

Copilot

This PR implements support for the [FeNNol](https://github.com/thomasple/FeNNol/) format, enabling dpdata users to export both single `LabeledSystem` and multiple systems via `MultiSystems` to FeNNol's pickle format for machine learning training. ##...

Copilot