Issues

• Recursion error with h5io

  bug
  pyiron/pyiron_atomistics#1788 · Filter by author samwaseda opened on Aug 12, 2025
  6

  

• Why does it have to be p?

  pyiron/pyiron_atomistics#1774 · Filter by author samwaseda opened on Jul 22, 2025
  1

• job.restart for aborted jobs

  enhancement
  Feature

  pyiron/pyiron_atomistics#1736 · Filter by author prince-mathews opened on May 27, 2025

• [Documentation] Collect usage

  pyiron/pyiron_atomistics#1734 · Filter by author jan-janssen opened on May 22, 2025

• How to assign the number of nodes and the number of cores when submitting pyiron jobs without automattically setting the number of nodes as ncores/40 on cmti and ncores/256 on cmmg

  pyiron/pyiron_atomistics#1730 · Filter by author lfzhu-phys opened on May 19, 2025
  4

• VASP metadata for reloaded jobs

  pyiron/pyiron_atomistics#1677 · Filter by author Tara-Lakshmipathy opened on Feb 24, 2025

• Wrong Voronoi volume for hcp atoms

  bug
  pyiron/pyiron_atomistics#1630 · Filter by author usaikia opened on Dec 17, 2024
  

• Calphy crash in collect with n_print_steps!=0

  bug
  pyiron/pyiron_atomistics#1616 · Filter by author pmrv opened on Dec 2, 2024
  

• create.structure.ase.read fails for trajectories

  bug
  pyiron/pyiron_atomistics#1604 · Filter by author niklassiemer opened on Nov 18, 2024

• How to load jobs which finished in old kernel (pyiron/old latest Python3.10) in new kernel (pyiron/old latest Python3.11)

  bug
  pyiron/pyiron_atomistics#1585 · Filter by author lfzhu-phys opened on Oct 14, 2024
  2

• get_resolved_dos() Inconsistent Behavior with atom_indices Type

  bug
  pyiron/pyiron_atomistics#1584 · Filter by author yuyuanjingxuan opened on Oct 11, 2024

• Can't use off-diagonal pressures with non-triclinic boxes.

  bug
  pyiron/pyiron_atomistics#1580 · Filter by author pmrv opened on Oct 6, 2024
  2

• hdf5 files are opened too often in DataContainer when loading SPHInX jobs

  pyiron/pyiron_atomistics#1574 · Filter by author freyso opened on Aug 29, 2024
  7

• CI conda setup allows defaults

  bug
  pyiron/pyiron_atomistics#1544 · Filter by author liamhuber opened on Aug 26, 2024

• Cell (along with other properties) cannot be accessed from project_hdf5 in Sphinx

  bugmajor
  pyiron/pyiron_atomistics#1508 · Filter by author samwaseda opened on Jul 26, 2024
  2

• Pyiron read_cube_file() does not work for certain formats of cube files.

  bug
  pyiron/pyiron_atomistics#1425 · Filter by author sam-mattoso opened on May 24, 2024

• job crashes early in hdfio

  bug
  pyiron/pyiron_atomistics#1422 · Filter by author freyso opened on May 21, 2024
  10

  

• job.restart copies OUTPUT of parent job??

  pyiron/pyiron_atomistics#1575 · Filter by author freyso opened on May 16, 2024
  9

  

• Phonopy and magmom

  bug
  pyiron/pyiron_atomistics#1392 · Filter by author Leimeroth opened on Apr 17, 2024
  1

• get_structure() for sphinx jobs gives error

  bug
  pyiron/pyiron_atomistics#1378 · Filter by author skatnagallu opened on Apr 12, 2024
  6

  

• [Lammps] Include concept of group in pyiron

  enhancement
  pyiron/pyiron_atomistics#1371 · Filter by author samwaseda opened on Apr 5, 2024
  

• Indexing Atoms broken on __getitem__

  bug
  pyiron/pyiron_atomistics#1343 · Filter by author pmrv opened on Feb 26, 2024
  3

  

• Lammps input impossible to subclass nicely

  bug
  pyiron/pyiron_atomistics#1336 · Filter by author pmrv opened on Feb 22, 2024
  1

• Separate animation module

  enhancement
  pyiron/pyiron_atomistics#1288 · Filter by author samwaseda opened on Jan 11, 2024
  1

  

• How to make SPHInX input writer independent of pyiron while using DataContainer

  question
  pyiron/pyiron_atomistics#1274 · Filter by author samwaseda opened on Dec 30, 2023
  6