Chenqqian Zhang
Chenqqian Zhang
**Summary** When I use the dp-zbl switch, is it possible to automatically have the zbl potential energy decay to 0 at rcut? **Detailed Description** When we build the zbl potential...
The two parameters to be provided by the user are 1、"band_path": the path of k-points.For example: "0 0 0 0.5 0.5 0.5" 2、"supercell_matrix": Multiplicity of cell expansion.For example: [2 2...
The added unittest is to check that the process of extracting the configuration from model_devi.out to generate the first principles calculation task is correct. When issue #957 exists:  When...
Signed-off-by: Chenqqian Zhang Now there is a problem, if someone wants to use zbl potential, the energy table will not be copied into the task folder with input.json, I added...
Support property fitting: One can fit multiple scalar properties at the same time (application scenario: predicting homo, lumo, bandgap of a structure at the same time), the number of properties...
Support multi structures input for one frame: background: When we predict the properties of small molecules, sometimes multiple 3D conformations are generated from the SMILES format structure, but their targets...
### Summary Support "direct_force" and "direct_force_ener" fitting type in Pytorch code ### Detailed Description I find that when I add key in model/fitting: "type": "direct_force" or "direct_force_ener". It occurs an...
Solve issue #3866 - [x] successfully from scratch training and finetuning - [x] support extensive and intensive property - [x] argcheck - [x] multi properties(successfully test) - [x] example -...
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### 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...