Futaki Haduki

KeyError: 'CSM_ALLOCATION_ID' for LSF task with hovorod

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**Environment:** 1. Framework: TensorFlow 2. Framework version: 2.3.0 3. Horovod version: 0.22.3 4. MPI version: Intel MPI 2017.5.239 5. CUDA version: 10.1 6. NCCL version: 2.8.3 7. Python version: 3.8...

A new "ndirect" mode for preprocessing

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For some large, non-orthogonal box, it could be rather slow using `direct` mode to preprocess. So in this pr, a new mode `ndirect`, using numpy `ndarray` to produce neighbor list,...

feat: add `zone` selection to support a box like selection from given selection

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Description: It introduces a new geometry selection, as described in #4323. A new selection language is defined in format: ``` box dimension(s) d1_min d1_max (d2_min d2_max) (d3_min d3_max) selection ```...

Add a geometry selection supporting selecting an zone shaped like a box

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## Is your feature request related to a problem? ## I am now working on an system only z axis periodic, and I need to pick the atoms contained within...

Improving Task Resubmission in DPDispatcher

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Occasionally, tasks in dpdispatcher might crash unexpectedly, causing the need for resubmission. However, this resubmission process can be inconvenient, for example if the original task was almost completed, and the...

It would cause fail in `poetry add` on macOS and Windows that `icc-rt@^2020.0.133` not supported. ## Description ## Related Issue ## Type of Change - [ ] 📚 Examples /...

Add CP2K support for dpgen2

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As described in #180 , dpgen2 did not support CP2K. This PR add `RunCp2k` and is tested to be OK to generate fp tasks. Thus solved #180. ## Summary by...

[BUG] Model converted from PT to TF backend could not run with TF

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### Bug summary I am now working on multi-task training with DeePMD-kit v3.0.0b0, and I get a header with `se_a` descriptor after freezing step. Then, I tried to use `dp...