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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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Set upper limit for Python version
#1389
jan-janssen
closed
6 months ago
1
Remove elastic tensor job
#1388
jan-janssen
closed
6 months ago
3
Update pyproject.toml
#1387
jan-janssen
closed
6 months ago
1
Use Python 3.12 as default for continuous integration
#1386
jan-janssen
closed
6 months ago
1
Update scikit-learn to 1.4.2
#1385
jan-janssen
closed
6 months ago
1
Merge main
#1384
jan-janssen
closed
6 months ago
0
Fix versions for testing Jupyter notebooks
#1383
jan-janssen
closed
6 months ago
1
Update CI to use python 3.12 for building notebooks
#1382
jan-janssen
closed
6 months ago
1
Update to Python 3.12
#1381
jan-janssen
closed
6 months ago
1
Update pyiron_base to 0.8.1
#1380
jan-janssen
closed
6 months ago
1
changed the generic cells property
#1379
skatnagallu
closed
6 months ago
7
get_structure() for sphinx jobs gives error
#1378
skatnagallu
opened
6 months ago
6
Children of master job not copying potential from the reference job
#1377
raynol-dsouza
closed
6 months ago
6
"finished" lammps jobs show "aborted" status in latest kernel, but not in old kernel
#1376
lfzhu-phys
closed
6 months ago
4
Add ElasticMatrixJob
#1375
jan-janssen
closed
6 months ago
4
Bump matplotlib from 3.8.3 to 3.8.4
#1374
dependabot[bot]
closed
6 months ago
2
Bump scipy from 1.12.0 to 1.13.0
#1373
dependabot[bot]
closed
6 months ago
1
[Critical] Ensure atom order in Sphinx
#1372
samwaseda
closed
7 months ago
1
[Lammps] Include concept of `group` in pyiron
#1371
samwaseda
opened
7 months ago
0
Bump pyiron-base from 0.7.12 to 0.8.0
#1370
dependabot[bot]
closed
7 months ago
1
Bump phonopy from 2.22.0 to 2.22.1
#1369
dependabot[bot]
closed
7 months ago
1
Update pyiron_base to 0.8.0
#1367
jan-janssen
closed
7 months ago
4
Add "region" to control.py
#1366
prince-mathews
closed
7 months ago
1
Update pyiron_base to 0.7.12
#1365
jan-janssen
closed
7 months ago
2
Fix inspect_empirical_potentials typo again
#1364
pmrv
closed
7 months ago
1
Bump phonopy from 2.21.2 to 2.22.0
#1363
dependabot[bot]
closed
7 months ago
1
Release?
#1362
liamhuber
closed
7 months ago
3
Lammps refactor species ordering
#1361
Leimeroth
closed
7 months ago
7
Lammps: fix species for atomstyle charge
#1360
jan-janssen
closed
7 months ago
4
Update atomistics to 0.1.24
#1359
jan-janssen
closed
7 months ago
1
Bump mp-api from 0.41.1 to 0.41.2
#1358
dependabot[bot]
closed
7 months ago
1
Bump pyiron-base from 0.7.10 to 0.7.11
#1357
dependabot[bot]
closed
7 months ago
1
AtomisticGenericJob, Lammps and Vasp: Implement from_dict()
#1356
jan-janssen
closed
7 months ago
1
Atoms: Implement from_dict()
#1355
jan-janssen
closed
7 months ago
1
Fix typo in pyxtal wrapper
#1354
pmrv
closed
7 months ago
1
Lammps not sorting atoms correctly
#1353
Leimeroth
closed
7 months ago
5
Import MPRester also in by_id
#1352
pmrv
closed
8 months ago
1
Bump mp-api from 0.41.0 to 0.41.1
#1351
dependabot[bot]
closed
8 months ago
1
Use input structure for get_number_of_species
#1350
pmrv
opened
8 months ago
3
add keyword to blockdict
#1349
Leimeroth
closed
8 months ago
1
Do not access files accidentely in interactive output
#1348
pmrv
closed
4 months ago
6
Wrap Vasp collect in try/except
#1347
pmrv
closed
7 months ago
14
Bump pandas from 2.2.0 to 2.2.1
#1346
dependabot[bot]
closed
8 months ago
1
Bump mp-api from 0.39.5 to 0.40.1
#1345
dependabot[bot]
closed
8 months ago
2
Bump pylammpsmpi from 0.2.13 to 0.2.14
#1344
dependabot[bot]
closed
8 months ago
1
Indexing Atoms broken on __getitem__
#1343
pmrv
opened
8 months ago
3
Fix typo
#1342
pmrv
closed
8 months ago
1
Lammps: Fix final structure not being stored
#1341
jan-janssen
closed
8 months ago
1
Changes to lammps output hdf5
#1340
Leimeroth
closed
8 months ago
1
add fix for output not being populated automatically
#1339
srmnitc
closed
8 months ago
2
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