pyiron/pyiron_atomistics

Issues

• import job to pyiron

  #1518 opened a month ago by jyang2009
  2

• LCHARG is wrongly handled with `retain_charge_density`

  #1513 opened a month ago by dhoulek
  2

• VASP parser Outcar.get_steps broken with VASP 6.4.3

  #1515 opened a month ago by dhoulek
  3

• [VASP] final_magmoms not parsed.

  #1423 opened a month ago by pmrv
  16

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

  #1508 opened a month ago by samwaseda
  2

• Check_setup needs to be fixed for restarted band structure calculations in sphinz

  #1499 opened 2 months ago by skatnagallu
  0

• Files are not written for remote jobs

  #1471 opened 2 months ago by Leimeroth
  20

• ImportError: cannot import name 'deprecate' from 'pyiron_base' (/cmmc/ptmp/pyironhb/mambaforge/envs/pyiron_mpie_cmti_2024-07-01/lib/python3.11/site-packages/pyiron_base/__init__.py)

  #1477 opened 2 months ago by lfzhu-phys
  27

• Phonopy and magmom

  #1392 opened 5 months ago by Leimeroth
  1

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

  #1425 opened 3 months ago by sam-mattoso
  0

• Should master job set `calc_minimize`?

  #1441 opened 3 months ago by samwaseda
  4

• job crashes early in hdfio

  #1422 opened 3 months ago by freyso
  10

• get_structure() for sphinx jobs gives error

  #1378 opened 5 months ago by skatnagallu
  6

• Children of master job not copying potential from the reference job

  #1377 opened 4 months ago by raynol-dsouza
  6

• LAMMPS interactive indicies bug

  #1260 opened 9 months ago by jan-janssen
  0

• "finished" lammps jobs show "aborted" status in latest kernel, but not in old kernel

  #1376 opened 5 months ago by lfzhu-phys
  4

• [Lammps] Include concept of `group` in pyiron

  #1371 opened 5 months ago by samwaseda
  0

• Lammps not sorting atoms correctly

  #1353 opened 5 months ago by Leimeroth
  5

• Release?

  #1362 opened 5 months ago by liamhuber
  3

• Changes to lammps output hdf5

  #1340 opened 6 months ago by Leimeroth
  1

• Indexing Atoms broken on __getitem__

  #1343 opened 6 months ago by pmrv
  0

• Lammps input impossible to subclass nicely

  #1336 opened 6 months ago by pmrv
  1

• DO NOT update to calphy 1.2.17

  #1332 opened 6 months ago by srmnitc
  1

• Next release patch or minor?

  #1327 opened 7 months ago by liamhuber
  1

• Cannot run metadynamics calculation

  #1302 opened 7 months ago by Vishwa-adi
  3

• Which one is the recommended kernel to use Pyiron?

  #1301 opened 7 months ago by usaikia
  4

• Separate animation module

  #1288 opened 8 months ago by samwaseda
  1

• Why are Lammps(?) jobs printing "r"???

  #1284 opened 8 months ago by liamhuber
  3

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

  #1274 opened 8 months ago by samwaseda
  6

• What's the problem with VASP outcar parser?

  #1273 opened 8 months ago by samwaseda
  1

• would be nice if pyiron can parse a failed lammps job

  #1247 opened 9 months ago by jyang2009
  5

• pr.import_from_path is not correctly importing vasp job

  #1233 opened 9 months ago by jyang2009
  7

• Inconsistent Free Energy Calculation with D3 Correction in pyiron HDF5 Files

  #1193 opened 10 months ago by yuyuanjingxuan
  2

• [Pre-bug/Awareness] Vasp changed POSCAR, added "/" after species specification

  #1232 opened 9 months ago by ligerzero-ai
  1

• Vasprun parser doesn't parse everything that is intended

  #1226 opened 9 months ago by pmrv
  0

• error in Calphy: NameError: name 'Calculation' is not defined

  #1194 opened 10 months ago by lfzhu-phys
  24

• [conda package] `emmet` cannot find `custodian` when `pyiron_atomistics` is imported

  #1207 opened 10 months ago by mbruns91
  8

• sphinx eigenvalue parser problem fix (again)

  #1208 opened 10 months ago by ahmedabdelkawy
  2

• No JTH potential for Si

  #1202 opened 10 months ago by samwaseda
  27

• VASP parser and non uniform arrays are not working with latest python version

  #1122 opened 10 months ago by ahmedabdelkawy
  6

• Atomistics causing downstream tests to fail because periodic table can't be found

  #1184 opened 10 months ago by liamhuber
  7

• Trouble with mp-api in our dependencies

  #1182 opened a year ago by liamhuber
  2

• Atomistics is causing downstream errors in contrib.

  #1173 opened a year ago by liamhuber
  3

• Why does the executable automatically change?

  #1174 opened a year ago by lfzhu-phys
  6

• How to turn off an automatically generated "fix" when using .calc_vcsgc() command

  #1150 opened a year ago by lfzhu-phys
  6

• Interactive LAMMPS has the wrong working directory

  #1165 opened a year ago by jan-janssen
  0

• new get_primitive_cell() is not working anymore in some cases

  #1161 opened a year ago by ahmedabdelkawy
  7

• Selective dynamics for LAMMPS seem to be broken

  #1140 opened a year ago by jan-janssen
  2

• Can `open` ever return, like, multiple files?

  #1144 opened a year ago by liamhuber
  2

• get_structure test currently disabled due to legacy data set

  #1142 opened a year ago by niklassiemer
  0