dpgen2
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deepmodeling
2nd generation of the Deep Potential GENerator
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...
When I did finetune with setting ```input.json/train/numb_models = 1```, a ```NotADirectoryError``` occured. ``` Traceback (most recent call last): File "/argo/staging/script", line 33, in output = op_obj.execute(input) File "/tmp/inputs/artifacts/dflow_python_packages/MY_PATH/python3.11/site-packages/dflow/python/op.py", line 136,...
### REQUEST1 : #### expect the following parameters to have further structures to support exploration-stage specific assignment : 1. `explore/convergence` (all paramenters within) 2. `explore/max_numb_iter` 3. `explore/fatal_at_max` 4. `fp/task_max` ####...
### Bug summary The process combines DPGEN2 with DPA2 and the 'fp' flag for sampling according to the tutorial . After obtaining the pre-trained model + alloy_domains and obtaining the...
Hi community, This RFC is about a proposal to refactor DPGEN workflow with a new design based on DFlow A typical DPGEN2 configuration is like the below: https://github.com/deepmodeling/dpgen2/blob/master/examples/chno/input.json IMHO there...
I attempted to utilize the CP2K package for implementing DPGEN2, but encountered the following error: ``` raise ArgumentValueError( dargs.dargs.ArgumentValueError: [at location `fp`] get invalid choice `cp2k` for flag key `type`....
The model of lmp does not support `"fmt" : "deepmd/npy/mixed"`, ``` "convergence": { "type": "adaptive-lower", "conv_tolerance": 0.00, "numb_candi_f": 10, "_rate_candi_f": 0, "level_f_hi": 0.5, "n_checked_steps": 8, "_command": "all" }, "max_numb_iter" :...
The json5 format is a extension of the json format, and is more human readable and easier to write. The main advantages: - support comments - trailing commas allowed. -...
the training in the very first iteration may be skipped if the init-models are trained from the initial dataset.
DPGEN2 refactor [DP-GEN](https://github.com/deepmodeling/dpgen) based on [dflow](https://github.com/deepmodeling/dflow). The technical details can be found [here](https://docs.deepmodeling.com/projects/dpgen2/en/latest/developer.html). Currently, we have only implemented DP+LAMMPS+VASP workflow. The following features, which are part of DP-GEN, have not...
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2nd generation of the Deep Potential GENerator