deepmd-kit
A deep learning package for many-body potential energy representation and molecular dynamics
LGPL-3.0 License
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deepmd-kit
- v1.1.3
Published by amcadmus over 4 years ago
Bug fixings:
- raw_to_set.sh does not work for data system that has only one frame.
- dp test ignores type_map.raw
- cannot compile lammps with deepmd-kit that does not use GPU
- compiling problems in debug mode
- GPU kernel threading bug that leads to wrong model deviation
deepmd-kit
- v1.1.2
Published by amcadmus almost 5 years ago
New features:
- GPU supported descriptor computation
- Support ASE evaluation of deep potential
- Trainable (true/false) descriptors
Bug fixings:
- import warnings in common.py
- relative force model deviation
- freezing bug in se_ar
deepmd-kit
- v1.1.1
Published by amcadmus almost 5 years ago
Bug fixing:
- pass the warning of upper/lower index bound but do not correct the index.
deepmd-kit
- v1.1.0
Published by amcadmus almost 5 years ago
New features:
- Atom parameter
- More robust data statistics
- Relative force loss
Code structure:
- Implement WFC and Polarizability by TensorModel
- Select the appropriate shared library suffix based on the operating system
Bug fixings:
- The minimal model devi when a proc has none local atom.
- Correctly unset USE_CUDA_TOOLKIT
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