dpdata

dpdata copied to clipboard

quipGapXYZ: add unit convert and tag synonym matching

3

Many datasets using the `exyz` format have different formats for units and tags. This PR aims to address the situation with multiple possible datasets. ## Summary by CodeRabbit - **New...

SchrodingersCattt

[BUG] convesion from cp2k output to deepMD format

2

### Bug summary Hello, I'm trying to convert the cp2k output file to DeepMD input format, but I keep getting an error even though I have turned on Forces, Print,...

link796

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

1

### Bug summary import dpdata # 读取 LAMMPS 数据文件 system = dpdata.System('minimized_structure.output', fmt='lammps/lmp') # 写出为 LAMMPS dump 文件 system.to_dump('lammps/dump', 'output.dump') but occurs the error "NotImplementedError: LAMMPSDumpFormat doesn't support [System.to]" ###...

MumuMaster2021

[Feature Request] We need another `LabeledSystem` input and output format, such as extxyz

14

### Summary We wanna transform a training set stored by `deepmd/raw` and `deepmd/npy` format to another format which can be parsed by ASE or Ovito. and we need Energy/Force label...

QuantumMisaka

add support for spin, DeltaSpin and LAMMPS SPIN

3

1. add new data format "spin" and "mag_forces" in LabeledSystem. 2. add data format conversion from DeltaSpin to LabeledSystem. 3. add data format conversion from LAMMPS SPIN dump to LabeledSystem....

yangtengleo

[Feature Request] Support property label format in dpdata

2

### Summary Until now, property fitting has been merged to deepmd-kit. But the training dataset is not supported to be converted from dpdata. Not like other labels, property does not...

Chengqian-Zhang

fix "ValueError: could not convert string to float: 'ATOMIC_POSITIONS'"

3

## Summary by CodeRabbit - **New Features** - Enhanced functionality for extracting data blocks and cell parameters. - **Bug Fixes** - Improved error handling for unexpected input in cell parameter...

Youhaojen

ci: test against numpy v2

4

njzjz

[pre-commit.ci] pre-commit autoupdate

1

updates: - [github.com/astral-sh/ruff-pre-commit: v0.11.4 → v0.11.5](https://github.com/astral-sh/ruff-pre-commit/compare/v0.11.4...v0.11.5)

pre-commit-ci[bot]

fix typo

3

## Summary by CodeRabbit - **Refactor** - Renamed an internal coordinate conversion utility for improved clarity and consistency, with no impact on functionality.

pxlxingliang