zincware/ZnH5MD

Issues

• test `atoms.info[key] = 123` to not cast to array

  #125 opened a month ago by PythonFZ
  0

• `atoms.info` support non-float types

  #124 opened a month ago by PythonFZ
  0

• `atoms.arrays["forces"]` not supported

  #123 opened a month ago by PythonFZ
  0

• `file_handle` does not work with `particle_group=None`

  #121 opened a month ago by PythonFZ
  0

• `extend(ase.Atom)` breaks the the h5 file

  #117 opened 2 months ago by PythonFZ
  0

• `znh5md.write(..., ase.Atoms)` adds one dimension

  #113 opened 2 months ago by PythonFZ
  0

• disable tqdm everywhere

  #110 opened 2 months ago by PythonFZ
  0

• remove unused code

  #109 opened 2 months ago by PythonFZ
  0

• use `multiprocessing` for `remove_nan`

  #94 opened 2 months ago by PythonFZ
  0

• `extend` progress bar

  #105 opened 2 months ago by PythonFZ
  0

• retry if file locked

  #55 opened 2 months ago by PythonFZ
  0

• `list(io)` raises an error

  #102 opened 2 months ago by PythonFZ
  0

• higher dimensional data in `atoms.arrays`

  #99 opened 2 months ago by PythonFZ
  0

• `ase.io.iread` and `ase.io.write`

  #92 opened 2 months ago by PythonFZ
  0

• support `get_magnetic_moments` and `get_initial_magnetic_moments`

  #87 opened 2 months ago by PythonFZ
  0

• Test non-cubic boxes

  #72 opened 2 months ago by PythonFZ
  0

• slice_by_species is slow

  #63 opened 3 months ago by PythonFZ
  0

• Read / write parallel access

  #68 opened 3 months ago by PythonFZ
  0

• slice_by_species: support symbol and number

  #62 opened 3 months ago by PythonFZ
  0

• Add calculator support to `ase.Atoms.todict`

  #70 opened 3 months ago by PythonFZ
  0

• Can we use contextmanager

  #25 opened 3 months ago by PythonFZ
  0

• Lazy Sequence support

  #24 opened 3 months ago by PythonFZ
  0

• Test ExplicitTimeStepChunk

  #40 opened 3 months ago by PythonFZ
  0

• support pathlib

  #57 opened 3 months ago by PythonFZ
  0

• make chemfiles optional?

  #58 opened 3 months ago by PythonFZ
  0

• add `__len__` to `H5MDBase`

  #65 opened 3 months ago by PythonFZ
  0

• support `atoms.array`

  #77 opened 3 months ago by PythonFZ
  0

• Support reader to atoms_list

  #85 opened 3 months ago by PythonFZ
  0

• MDAnalysis can't read files

  #86 opened 4 months ago by PythonFZ
  0

• `znh5md convert` support `*.gro` and `.xtc`

  #84 opened 10 months ago by PythonFZ
  0

• `znh5md concat`

  #80 opened a year ago by PythonFZ
  0

• `znh5md combine` to combine a list of files

  #79 opened a year ago by PythonFZ
  0

• add `atoms.to_json()` method for easy serialization

  #66 opened a year ago by PythonFZ
  1

• add `/connectivity` group

  #61 opened a year ago by PythonFZ
  0

• Can not read lammps through ASE with charges

  #56 opened a year ago by PythonFZ
  0

• Save Velocities

  #52 opened a year ago by PythonFZ
  0

• Optional dask

  #51 opened a year ago by PythonFZ
  0

• [time independent data]: save PBC from Atoms

  #22 opened a year ago by PythonFZ
  0

• Store energy in observables

  #47 opened a year ago by PythonFZ
  0

• Store `ase.calc.results`

  #48 opened a year ago by PythonFZ
  0

• View Data

  #42 opened a year ago by PythonFZ
  0

• Test on Windows

  #45 opened a year ago by PythonFZ
  0

• Make variable PBC optional

  #43 opened a year ago by PythonFZ
  1

• use enum instead of strings

  #32 opened a year ago by PythonFZ
  0

• Support for changing number of particles

  #28 opened a year ago by PythonFZ
  0

• PBC as dynamic property

  #29 opened a year ago by PythonFZ
  0

• Property not available inbetween

  #30 opened a year ago by PythonFZ
  0

• Test without a calculator

  #26 opened 2 years ago by PythonFZ
  0

• progress bars

  #23 opened 2 years ago by PythonFZ
  0

• save_old_history

  #16 opened 2 years ago by PythonFZ
  0