dpdata
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deepmodeling
Manipulating multiple atomic simulation data formats, including DeePMD-kit, VASP, LAMMPS, ABACUS, etc.
Adds a new SchNetPack format plugin that creates ASE databases optimized for SchNetPack machine learning workflows with enhanced compatibility features. ## Key Features - **Multiple Compatibility Layers**: Property units stored...
### Bug summary When STRU contains below info: ### dpdata Version latest ### Input Files, Running Commands, Error Log, etc. Error: ### Steps to Reproduce By using commands below to...
The `amber/md` format previously only supported orthogonal unit cells (90° angles), raising a `RuntimeError("Unsupported cells")` for any simulation with non-orthogonal cells. This limitation prevented users from processing AMBER trajectories with...
This PR addresses an issue where VASP machine learning AIMD simulations were not extracting the expected number of structures from OUTCAR files when using dpdata. The problem was caused by...
This PR resolves the long-standing limitation where dpdata would raise `RuntimeError("ibrav > 1 not supported yet.")` when parsing Quantum Espresso SCF files with Bravais lattice types other than simple cubic...
### Summary Support [Schnetpack](https://github.com/atomistic-machine-learning/schnetpack) (convert from dpdata LabeledSystem to this format) per requested by the reviewer. Unit tests are encouraged. ### Detailed Description Below is schnetpack's documentation. ```ipynb { "cells":...
### Summary Support [FeNNol](https://github.com/thomasple/FeNNol/) (convert from dpdata LabeledSystem to this format) per requested by the reviewer. Unit tests are encouraged. ### Detailed Description Below is FeNNol's documentation. [rmd17_aspirin_01.pkl.zip](https://github.com/user-attachments/files/22042608/rmd17_aspirin_01.pkl.zip) > **Dataset...
The `dpdata.MultiSystems.from_file()` method with `fmt="deepmd/npy/mixed"` was failing when attempting to load data that was dumped from systems without labels (i.e., regular `System` objects instead of `LabeledSystem` objects). The error occurred...
### Summary If one want to load a dpdata.MultiSystems containing lots of Systems without any label, error will occur, and it seems hard to bypass this problem. ### Detailed Description...
### Summary The current `amber/md` format only supports orthogonal cells. Non-orthogonal cells should be supported. ### Detailed Description Unit tests need to be added. ### Further Information, Files, and Links...
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Manipulating multiple atomic simulation data formats, including DeePMD-kit, VASP, LAMMPS, ABACUS, etc.