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pyiron
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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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Fix NBLOCK parsing in Vasp>=6
#1516
pmrv
closed
13 hours ago
1
VASP parser Outcar.get_steps broken with VASP 6.4.3
#1515
dhoulek
closed
13 hours ago
2
Always set retain_charge_density/electrostatic_potential
#1514
pmrv
closed
14 hours ago
1
LCHARG is wrongly handled with `retain_charge_density`
#1513
dhoulek
closed
14 hours ago
1
Bump pylammpsmpi from 0.2.22 to 0.2.23
#1512
dependabot[bot]
closed
1 day ago
3
[pre-commit.ci] pre-commit autoupdate
#1511
pre-commit-ci[bot]
closed
1 day ago
1
Update pylammpsmpi 0.2.23
#1510
jan-janssen
closed
1 day ago
1
Use .content rather than .project_hdf5
#1509
pmrv
opened
3 days ago
5
Cell (along with other properties) cannot be accessed from `project_hdf5` in Sphinx
#1508
samwaseda
opened
5 days ago
2
Update LAMMPS to 2024.06.27
#1507
jan-janssen
closed
5 days ago
1
[patch] Replace conda-incubator with pyrion/actions
#1506
liamhuber
closed
6 days ago
6
Update pylammpsmpi to 0.2.22
#1505
jan-janssen
closed
1 week ago
1
Enable Python 3.9 tests again - for lower bound
#1504
jan-janssen
closed
1 week ago
2
[pre-commit.ci] pre-commit autoupdate
#1503
pre-commit-ci[bot]
closed
1 week ago
1
Bump pyiron-base from 0.9.9 to 0.9.10
#1502
dependabot[bot]
closed
1 week ago
3
Bump numpy from 1.26.4 to 2.0.1
#1501
dependabot[bot]
opened
1 week ago
1
Sphinx: Fix check_setup() for band structure calculation
#1500
skatnagallu
closed
1 week ago
1
Check_setup needs to be fixed for restarted band structure calculations in sphinz
#1499
skatnagallu
closed
1 week ago
0
Update pyiron_base to 0.9.9
#1498
jan-janssen
closed
1 week ago
1
Fixes for LAMMPS interactive
#1497
jan-janssen
closed
1 week ago
1
ruff fixes
#1496
jan-janssen
closed
1 week ago
1
Bump phonopy from 2.26.5 to 2.26.6
#1495
dependabot[bot]
closed
1 week ago
2
Update pylammpsmpi to 0.2.21
#1494
jan-janssen
closed
2 weeks ago
1
Bump pyiron-snippets from 0.1.2 to 0.1.3
#1493
dependabot[bot]
closed
1 week ago
6
Bump phonopy from 2.26.3 to 2.26.5
#1492
dependabot[bot]
closed
2 weeks ago
2
Bump pint from 0.24.1 to 0.24.3
#1491
dependabot[bot]
closed
2 weeks ago
2
Bump spglib from 2.4.0 to 2.5.0
#1490
dependabot[bot]
closed
2 weeks ago
1
Bump pyscal3 from 3.2.5 to 3.2.6
#1489
dependabot[bot]
closed
2 weeks ago
1
Bump structuretoolkit from 0.0.26 to 0.0.27
#1488
dependabot[bot]
closed
2 weeks ago
3
Update structuretoolkit to 0.0.27
#1487
jan-janssen
closed
2 weeks ago
1
Clean up the SxExtOpt because it's gonna be part of a publication
#1486
samwaseda
closed
2 weeks ago
1
Bump phonopy from 2.26.2 to 2.26.3
#1485
dependabot[bot]
closed
3 weeks ago
1
Remove unused argument
#1484
pmrv
closed
3 weeks ago
2
Bump phonopy from 2.25.0 to 2.26.2
#1483
dependabot[bot]
closed
3 weeks ago
3
Update pyiron_base to 0.9.6
#1482
jan-janssen
closed
3 weeks ago
1
AbstractPotential: remove dead parameter
#1481
pmrv
closed
3 weeks ago
1
Bump matplotlib from 3.9.0 to 3.9.1
#1480
dependabot[bot]
closed
2 weeks ago
2
Bump scikit-learn from 1.5.0 to 1.5.1
#1479
dependabot[bot]
closed
3 weeks 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
2 weeks ago
27
Bump phonopy from 2.24.3 to 2.25.0
#1475
dependabot[bot]
closed
1 month ago
2
Delay NGLview import
#1474
jan-janssen
closed
1 month ago
2
Add vasp_function() - use VASP job in a functional approach
#1473
jan-janssen
opened
1 month ago
1
Add lammps_function() - use LAMMPS job in a functional approach
#1472
jan-janssen
closed
3 weeks ago
10
Files are not written for remote jobs
#1471
Leimeroth
closed
2 weeks ago
20
Update dependabot.yml
#1470
jan-janssen
closed
1 month ago
1
Solvation energy 3
#1469
jan-janssen
closed
1 month ago
1
parse ediel_sol from OUTCAR
#1468
jan-janssen
closed
1 month ago
1
Update pint to 0.24.1
#1467
jan-janssen
closed
1 month ago
2
Update scipy to 1.14.0
#1466
jan-janssen
closed
1 month ago
1
parse ediel_sol from OUTCAR
#1465
jyang2009
closed
1 month ago
3
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