pyiron pyiron_atomistics issues

pyiron / pyiron_atomistics

pyiron_atomistics - an integrated development environment (IDE) for atomistic simulation in computational materials science.

https://pyiron-atomistics.readthedocs.io

BSD 3-Clause "New" or "Revised" License

44 stars 15 forks source link

issues

Newest

Newest Most commented Recently updated Oldest Least commented Least recently updated

Bump pyiron-snippets from 0.1.2 to 0.1.3

#1493 dependabot[bot] closed 3 months ago
6
Bump phonopy from 2.26.3 to 2.26.5

#1492 dependabot[bot] closed 3 months ago
2
Bump pint from 0.24.1 to 0.24.3

#1491 dependabot[bot] closed 3 months ago
2
Bump spglib from 2.4.0 to 2.5.0

#1490 dependabot[bot] closed 3 months ago
1
Bump pyscal3 from 3.2.5 to 3.2.6

#1489 dependabot[bot] closed 3 months ago
1
Bump structuretoolkit from 0.0.26 to 0.0.27

#1488 dependabot[bot] closed 3 months ago
3
Update structuretoolkit to 0.0.27

#1487 jan-janssen closed 3 months ago
1
Clean up the SxExtOpt because it's gonna be part of a publication

#1486 samwaseda closed 3 months ago
1
Bump phonopy from 2.26.2 to 2.26.3

#1485 dependabot[bot] closed 3 months ago
1
Remove unused argument

#1484 pmrv closed 3 months ago
2
Bump phonopy from 2.25.0 to 2.26.2

#1483 dependabot[bot] closed 3 months ago
3
Update pyiron_base to 0.9.6

#1482 jan-janssen closed 4 months ago
1
AbstractPotential: remove dead parameter

#1481 pmrv closed 4 months ago
1
Bump matplotlib from 3.9.0 to 3.9.1

#1480 dependabot[bot] closed 3 months ago
2
Bump scikit-learn from 1.5.0 to 1.5.1

#1479 dependabot[bot] closed 4 months ago
2
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 lfzhu-phys closed 3 months ago
27
Bump phonopy from 2.24.3 to 2.25.0

#1475 dependabot[bot] closed 4 months ago
2
Delay NGLview import

#1474 jan-janssen closed 4 months ago
2
Add vasp_function() - use VASP job in a functional approach

#1473 jan-janssen opened 4 months ago
1
Add lammps_function() - use LAMMPS job in a functional approach

#1472 jan-janssen closed 4 months ago
10
Files are not written for remote jobs

#1471 Leimeroth closed 3 months ago
20
Update dependabot.yml

#1470 jan-janssen closed 4 months ago
1
Solvation energy 3

#1469 jan-janssen closed 4 months ago
1
parse ediel_sol from OUTCAR

#1468 jan-janssen closed 4 months ago
1
Update pint to 0.24.1

#1467 jan-janssen closed 4 months ago
2
Update scipy to 1.14.0

#1466 jan-janssen closed 4 months ago
1
parse ediel_sol from OUTCAR

#1465 jyang2009 closed 4 months ago
3
Bump phonopy from 2.24.2 to 2.24.3

#1464 dependabot[bot] closed 4 months ago
2
Parse VASP-ML output

#1463 jan-janssen opened 4 months ago
0
Update pyiron_base to 0.9.4

#1462 jan-janssen closed 4 months ago
1
Merge main

#1461 jan-janssen closed 4 months ago
0
Update pyiron_base, pyiron_snippets, pint and structuretoolkit

#1460 jan-janssen closed 4 months ago
1
Change index error in electronic structure to warning

#1459 samwaseda closed 4 months ago
1
Bump numpy from 1.26.4 to 2.0.0

#1458 dependabot[bot] closed 3 months ago
8
remove calc_static from DFT

#1457 samwaseda closed 4 months ago
2
Merge main

#1456 jan-janssen closed 4 months ago
0
Merge main

#1455 jan-janssen closed 4 months ago
0
Vasp submit to executor

#1454 jan-janssen closed 4 months ago
1
Vasp: Refactor bader analysis

#1453 jan-janssen closed 4 months ago
0
VASP: Encapsulate the output parser in the parse_vasp_output() function

#1452 jan-janssen closed 4 months ago
3
Lammps submit to executor

#1451 jan-janssen closed 4 months ago
1
Bump phonopy from 2.23.1 to 2.24.2

#1450 dependabot[bot] closed 4 months ago
2
Bump pint from 0.23 to 0.24

#1449 dependabot[bot] closed 4 months ago
3
VASP: use with-statement to write POTCAR file

#1448 jan-janssen closed 4 months ago
1
VASP: Implement get_input_file_dict()

#1447 jan-janssen closed 4 months ago
12
LAMMPS: Implement calculate() function

#1446 jan-janssen closed 4 months ago
10
Update pyiron_base to 0.9.1

#1445 jan-janssen closed 4 months ago
0
[patch] remove initial magnetic moments

#1444 samwaseda closed 5 months ago
2
Remove setting calculation mode in `ElasticMatrixJob`

#1443 samwaseda closed 5 months ago
0
Update Mendeleev to 0.17.0

#1442 jan-janssen closed 5 months ago
1

Previous Next