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

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Update pyiron_base to 0.9.6

#1482 jan-janssen opened 1 day ago
0
AbstractPotential: remove dead parameter

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

#1480 dependabot[bot] opened 2 days ago
1
Bump scikit-learn from 1.5.0 to 1.5.1

#1479 dependabot[bot] closed 2 days 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 opened 3 days ago
15
Bump phonopy from 2.24.3 to 2.25.0

#1475 dependabot[bot] closed 5 days ago
2
Delay NGLview import

#1474 jan-janssen closed 5 days ago
2
Add vasp_function() - use VASP job in a functional approach

#1473 jan-janssen opened 5 days ago
1
Add lammps_function() - use LAMMPS job in a functional approach

#1472 jan-janssen closed 1 day ago
10
Files are not written for remote jobs

#1471 Leimeroth opened 1 week ago
18
Update dependabot.yml

#1470 jan-janssen closed 1 week ago
1
Solvation energy 3

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

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

#1467 jan-janssen closed 1 week ago
2
Update scipy to 1.14.0

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

#1465 jyang2009 closed 1 week ago
3
Bump phonopy from 2.24.2 to 2.24.3

#1464 dependabot[bot] closed 1 week ago
2
Parse VASP-ML output

#1463 jan-janssen opened 2 weeks ago
0
Update pyiron_base to 0.9.4

#1462 jan-janssen closed 2 weeks ago
1
Merge main

#1461 jan-janssen closed 2 weeks ago
0
Update pyiron_base, pyiron_snippets, pint and structuretoolkit

#1460 jan-janssen closed 2 weeks ago
1
Change index error in electronic structure to warning

#1459 samwaseda closed 2 weeks ago
1
Bump numpy from 1.26.4 to 2.0.0

#1458 dependabot[bot] opened 2 weeks ago
5
remove calc_static from DFT

#1457 samwaseda closed 3 weeks ago
2
Merge main

#1456 jan-janssen closed 3 weeks ago
0
Merge main

#1455 jan-janssen closed 3 weeks ago
0
Vasp submit to executor

#1454 jan-janssen closed 3 weeks ago
1
Vasp: Refactor bader analysis

#1453 jan-janssen closed 3 weeks ago
0
VASP: Encapsulate the output parser in the parse_vasp_output() function

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

#1451 jan-janssen closed 3 weeks ago
1
Bump phonopy from 2.23.1 to 2.24.2

#1450 dependabot[bot] closed 3 weeks ago
2
Bump pint from 0.23 to 0.24

#1449 dependabot[bot] closed 2 weeks ago
3
VASP: use with-statement to write POTCAR file

#1448 jan-janssen closed 3 weeks ago
1
VASP: Implement get_input_file_dict()

#1447 jan-janssen closed 2 weeks ago
12
LAMMPS: Implement calculate() function

#1446 jan-janssen closed 2 weeks ago
10
Update pyiron_base to 0.9.1

#1445 jan-janssen closed 3 weeks ago
0
[patch] remove initial magnetic moments

#1444 samwaseda closed 4 weeks ago
2
Remove setting calculation mode in `ElasticMatrixJob`

#1443 samwaseda closed 1 month ago
0
Update Mendeleev to 0.17.0

#1442 jan-janssen closed 1 month ago
1
Should master job set `calc_minimize`?

#1441 samwaseda closed 4 weeks ago
4
Debug Mendeleev error

#1440 jan-janssen closed 1 month ago
2
Update pyiron_base to 0.9.0

#1439 jan-janssen closed 1 month ago
1
[patch] replace logger with snippets version

#1438 liamhuber closed 1 month ago
0
Run CI on stacked pull requests

#1437 jan-janssen closed 1 month ago
1
Bump ase from 3.22.1 to 3.23.0

#1436 dependabot[bot] closed 1 month ago
3
Bump atomistics from 0.1.28 to 0.1.29

#1435 dependabot[bot] closed 1 month ago
3
Bump structuretoolkit from 0.0.23 to 0.0.24

#1434 dependabot[bot] closed 1 month ago
3
Bump pylammpsmpi from 0.2.18 to 0.2.19

#1433 dependabot[bot] closed 1 month ago
1
[patch] use deprecate from pyiron_snippets

#1432 liamhuber closed 1 month ago
0
[patch] use ImportAlarm from pyiron_snippets

#1431 liamhuber closed 1 month ago
1