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@amcadmus amcadmus released this 14 Nov 23:48
· 358 commits to master since this release
0.2.2
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New features:

  • format plugin #168 #172
  • support deepmd-kit 2.x #169 #207
  • add MultiSystem for ASE traj (or any other format can be read by ASE) (#190)
  • add deepmd/hdf5 format (#203)
  • Implement Support for pymatgen.core.Molecule (#200)
  • Added ABACUS MD interface (#208 #214 )

Improvements:

  • automatically generate API docs (#189)
  • Amber/sqm and Gromacs/gro Enhancement (#198)
  • use np.testing.assert_almost_equal to compare numpy arrays (#201)
  • Add unit.py to manage unit conversions (#202)

Bug fixings:

  • catch rdkit ModuleNotFoundError (#176)
  • Support of all lammps dump coordinate style (#179)
  • if cp2k output is not converged, return the sys len = 0 (#184)
  • fix a bug in AmberMDFormat (#186)
  • Bug fix of bond_order_system dump to sdf file (#188)
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