Changelogs » Dpdata

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Dpdata

0.1.19

Fix bug of append systems with different formula

0.1.18

New feature:
  - Method MultiSystem.from_dir support type_map && sorted glob.glob
  - Convert LabeledSystem to pymatgen's ComputedStructureEntry
  - MultiSystems for deepmd/raw and deepmd/npy
  - Predict MultiSystems
  - Sort atoms according to the type_map of user input instead of alphabetic order
  
  Bug fixings:
  - fix bug in lammps/dump: fractional coord should not shift origin
  - fix bug 74
  - fix bug of to_ase_structure in 98
  - fix fhi-amis multi-elements bug
  - fix double count bug in cp2k

0.1.17

Bug fixing:
  - gromacs module installation

0.1.16

New features:
  - support amber MD trajectory
  - support FHI-AIMS MD and SCF outputs
  - support gromacs .gro configuration
  - support slice in MultiSystem
  - predict energy, force and virial from a deep potential model
  - support RDF calculation

0.1.15

New features:
  - support pwmat

0.1.14

New features:
  - Shuffle system
  - Remove the pbc of the system
  
  Bug fixings:
  - Some bugs in qe/cp/traj
  
  Code:
  - Function register for a more flexible `fmt` support

0.1.13

New features:
  - Replicate and disturb simulation cell
  - Support cp2k/aimd_output
  - Support nopbc
  - Support interfaces to ase and pymatgen structures