hghcomphys/pantea

Issues

• The total energy of MD simulator is not conserve in NVE ensemble

  #64 opened a year ago
  0

• jax.jit decorator issue for the calculate_distance() method in Structure class

  #62 opened a year ago
  2

• Check jit static/dynamic attributes for a dataclass

  #58 opened a year ago
  1

• Use BaseJaxPytreeDataClass as composition instead of inheritance

  #57 opened a year ago
  1

• Kalman filter issue for a system with multiple elements

  #56 opened a year ago
  1

• Implement Kalman filter

  #55 opened 2 years ago
  1

• Set number of hidden layers separately for each element

  #54 opened 2 years ago
  0

• Adding sphinx autodoc for dataclasses, namedtuples, typeddicts, etc.

  #53 opened 2 years ago
  1

• Apparent performance reduction as the number of batches increases in each epoch

  #52 opened a year ago
  1

• Prefetching dataset is required to get the better computational performance on GPU

  #51 opened 2 years ago
  0

• Unexpected data transfer via PCI when training model on GPU

  #50 opened 2 years ago
  1

• Dump potential files into the RuNNer/N2P2 format

  #49 opened 2 years ago
  0

• Add jupyter notebooks automatically to the documentation

  #48 opened 2 years ago
  1

• Add benchmarks

  #47 opened 2 years ago
  0

• Using TypedDict for potential settings

  #46 opened 2 years ago
  1

• Add tests to model, atomic potential, and nnp modules

  #45 opened 2 years ago
  0

• Use nglview to visualize structures in jupyter notebooks

  #44 opened 21 days ago
  1

• Remove the dtype initialization from the class constructors

  #43 opened 2 years ago
  0

• Using scipy cKDtree for finding neighbor atoms inside a cutoff radius

  #42 opened 2 years ago
  0

• Add a simple md simulator utility module

  #41 opened a year ago
  1

• ACSF scaler seems to give out range values for some scaler types

  #40 opened 2 years ago
  0

• define separated jit and normal kernels in order to reduce compilation time

  #39 opened a year ago
  0

• add tensorboard writer to the trainer

  #38 opened 2 years ago
  0

• move compare between two structures to utils

  #37 opened 2 years ago
  1

• remove strict cutoff argument in Structure class

  #36 opened 2 years ago
  0

• read potential settings also from an input dictionary

  #35 opened 2 years ago
  1

• Use asserts instead of logger.error when program must exit

  #34 opened a year ago
  1

• Split descriptor calculation as a separate python package

  #33 opened a year ago
  0

• remove jax.jit decorator from small functions/methods

  #32 opened 2 years ago
  0

• fix jit static arguments using jax pytree utils

  #31 opened a year ago
  1

• Define grad helper functions inside class/function

  #30 opened a year ago
  0

• Use dataclass for ASE radial and angular terms

  #29 opened 2 years ago
  0

• Separate structure tensors based on element type

  #28 opened 2 years ago
  0

• optimize ASF descriptor calculation using torch.jit.script

  #27 opened 2 years ago
  1

• Improve Scaler class implementation

  #26 opened 2 years ago
  0

• Improve the design of the _Base class

  #25 opened 2 years ago
  1

• Move all atoms into simulation box

  #24 opened 2 years ago
  1

• Discrepancy between torchip and n2p2 descriptor values

  #23 opened 2 years ago
  1

• Replace relative imports with absolute imports

  #22 opened 2 years ago
  1

• Separate differentiation between descriptor and model

  #21 opened 2 years ago
  0

• Utilize advance indexing to improve performance

  #20 opened a year ago
  0

• read structure from ASE atoms

  #19 opened 2 years ago
  1

• Use **params instead of explicit attributes inside the trainer

  #18 opened 2 years ago
  1

• add LICENSE and AUTHORS before publishing

  #17 opened 2 years ago
  0

• remove multiple inheritance of base dataset class

  #16 opened 2 years ago
  1

• Correct definition of the loss function for neural network potential

  #15 opened 2 years ago
  1

• Read LAMMPS outputs directory into Structure

  #14 opened 2 years ago
  0

• Dump Structure data into file

  #13 opened 2 years ago
  1

• Add warning & error counter to Scaler

  #12 opened 2 years ago
  1

• Define a unit class

  #11 opened a year ago
  2