Skip to content

v1.2.0

Choose a tag to compare

View all tags
@amcadmus amcadmus released this 23 May 22:24
· 2824 commits to master since this release
v1.2.0
567bcff
This commit was created on GitHub.com and signed with GitHub’s verified signature. The key has expired.
GPG key ID: 4AEE18F83AFDEB23
Expired
Verified
Learn about vigilant mode.

New features of dp train:

  • Polarizability and dipole fitting
  • If provided with stop_lr, the decay_rate will be computed automatically
  • Support non-pbc system: add an empty file named nopbc to the data system.
  • Use envs TF_INTRA_OP_PARALLELISM_THREADS and TF_INTER_OP_PARALLELISM_THREADS to control the multi-threading of tf, clean up command line options.
  • When the key systems is provided with a string, all possible systems will be recursively searched within the dir given by systems
  • User specific atomic energy.
  • Exclude types when building descriptors.
  • User specific activation function and network precision.
  • Transform neural network parameters.

New features of dp test:

  • Recursively search all possible systems in a directory.
  • Weighted average of test results

Bug fixings:

  • Cuda version compatibility
  • raw_to_set when nframe == 1
  • Slow test when testing multiple systems
  • Potentially wrong neighbor list when number of neighbors is larger than 256.
  • Fix bug #163 : broken lib link of dp_ipi
  • Infering number of types from data
Assets 6
Loading