dpdata

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add new format : qe/pw/md

1

allow dpdata accept several new calculation modes of quantum espresso pw; md, vc-md, relax, vc-relax, new format key 'qe/pw/md' is used. many of codes are derived from original scf.py file.

pee8379

fix #359: read atom names from POTCAR if not present in OUTCAR

5

hoba87

Raise error when from_deepmd_npy_mixed with not-a-directory para.

1

iProzd

discriminate frames with virials labels in Multisystem class

2

Sometimes we came across with multisystem (such as quip/gap/xyz format files) which has both frames with virials labels and frames without virials labels. The current implementation of the Multisystems class...

PKUfjh

dpdata label system read ase db file

2

convert ase db to dpdata label system

jwz360

[Feature Request] Obtaining global and atomic dipole data from ab initio softwares

6

**Summary** Since in dpmd v2.0.0, tensor like dipole is supported, I am wondering if tensor data prep is under the way. **Detailed Description** I am conducting ab initio calculations based...

shuaijiang-ustc

**Summary** Enable automatic virtual environment packing with docker. **Details** Create Dockerfile for the entire workflow.

tuoping

Converting gromacs data to raw files

1

Hello! I am using dpdata for converting gromacs output files to raw files for deepmd-kit. I was able to get atom, atom types and coordinates from `.gro` file, but I...

nisargjoshi10

Adding a function that could deal with the magnetic_force and spin when using the ABACUS's deltaspin module

5

## Adding a new function, two files were changed. I add three parameters in the data when reading data from the OUT.ABACUS/running_scf.log. When we use the deltaspin module during the...

RenguangLiu

improve: ase try to get virials from different sources

3

## Summary by CodeRabbit - **Enhancements** - Improved the method for obtaining virials in the system. The application now checks multiple sources for virials before calculating them from stress, ensuring...

link89