pyiron/pyiron_atomistics
pyiron_atomistics - an integrated development environment (IDE) for atomistic simulation in computational materials science.
PythonBSD-3-Clause
Issues
- 2
import job to pyiron
#1518 opened by jyang2009 - 2
LCHARG is wrongly handled with `retain_charge_density`
#1513 opened by dhoulek - 3
VASP parser Outcar.get_steps broken with VASP 6.4.3
#1515 opened by dhoulek - 16
[VASP] final_magmoms not parsed.
#1423 opened by pmrv - 2
Cell (along with other properties) cannot be accessed from `project_hdf5` in Sphinx
#1508 opened by samwaseda - 0
Check_setup needs to be fixed for restarted band structure calculations in sphinz
#1499 opened by skatnagallu - 20
Files are not written for remote jobs
#1471 opened by Leimeroth - 27
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 by lfzhu-phys - 1
Phonopy and magmom
#1392 opened by Leimeroth - 0
- 4
Should master job set `calc_minimize`?
#1441 opened by samwaseda - 10
job crashes early in hdfio
#1422 opened by freyso - 6
get_structure() for sphinx jobs gives error
#1378 opened by skatnagallu - 6
- 0
LAMMPS interactive indicies bug
#1260 opened by jan-janssen - 4
"finished" lammps jobs show "aborted" status in latest kernel, but not in old kernel
#1376 opened by lfzhu-phys - 0
[Lammps] Include concept of `group` in pyiron
#1371 opened by samwaseda - 5
Lammps not sorting atoms correctly
#1353 opened by Leimeroth - 3
- 1
Changes to lammps output hdf5
#1340 opened by Leimeroth - 0
Indexing Atoms broken on __getitem__
#1343 opened by pmrv - 1
Lammps input impossible to subclass nicely
#1336 opened by pmrv - 1
DO NOT update to calphy 1.2.17
#1332 opened by srmnitc - 1
Next release patch or minor?
#1327 opened by liamhuber - 3
Cannot run metadynamics calculation
#1302 opened by Vishwa-adi - 4
Which one is the recommended kernel to use Pyiron?
#1301 opened by usaikia - 1
Separate animation module
#1288 opened by samwaseda - 3
Why are Lammps(?) jobs printing "r"???
#1284 opened by liamhuber - 6
How to make SPHInX input writer independent of pyiron while using `DataContainer`
#1274 opened by samwaseda - 1
What's the problem with VASP outcar parser?
#1273 opened by samwaseda - 5
would be nice if pyiron can parse a failed lammps job
#1247 opened by jyang2009 - 7
pr.import_from_path is not correctly importing vasp job
#1233 opened by jyang2009 - 2
Inconsistent Free Energy Calculation with D3 Correction in pyiron HDF5 Files
#1193 opened by yuyuanjingxuan - 1
[Pre-bug/Awareness] Vasp changed POSCAR, added "/" after species specification
#1232 opened by ligerzero-ai - 0
Vasprun parser doesn't parse everything that is intended
#1226 opened by pmrv - 24
- 8
[conda package] `emmet` cannot find `custodian` when `pyiron_atomistics` is imported
#1207 opened by mbruns91 - 2
sphinx eigenvalue parser problem fix (again)
#1208 opened by ahmedabdelkawy - 27
No JTH potential for Si
#1202 opened by samwaseda - 6
VASP parser and non uniform arrays are not working with latest python version
#1122 opened by ahmedabdelkawy - 7
Atomistics causing downstream tests to fail because periodic table can't be found
#1184 opened by liamhuber - 2
Trouble with mp-api in our dependencies
#1182 opened by liamhuber - 3
Atomistics is causing downstream errors in contrib.
#1173 opened by liamhuber - 6
Why does the executable automatically change?
#1174 opened by lfzhu-phys - 6
How to turn off an automatically generated "fix" when using .calc_vcsgc() command
#1150 opened by lfzhu-phys - 0
Interactive LAMMPS has the wrong working directory
#1165 opened by jan-janssen - 7
- 2
Selective dynamics for LAMMPS seem to be broken
#1140 opened by jan-janssen - 2
Can `open` ever return, like, multiple files?
#1144 opened by liamhuber - 0