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v0.0.1
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@hsulab hsulab released this 30 Nov 17:42
· 736 commits to main since this release
v0.0.1
738fdd5

Large refactoring on the core codes.

The current code architecture works well. Detailed changes and tests will be listed in the following releases.

What's Changed

  • A new gdp session command to run a user-custom workflow.
  • Support CP2K as a driver.
  • Support running NEB calculations by ASE, VASP, and CP2K.
  • Add AFIR as a reaction exploration method.
  • Add BasinHopping as a possible global optimisation method.
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