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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 elastic matrix to be compatible with atomistics
#1404
jan-janssen
closed
4 months ago
1
[minor] Remove duplicate cells
#1403
samwaseda
closed
4 months ago
1
Fix bug for interface method reloading jobs
#1402
jan-janssen
closed
4 months ago
1
Update pyiron_base to 0.8.3
#1401
jan-janssen
closed
4 months ago
1
Fix phonopy example
#1400
jan-janssen
closed
4 months ago
2
Update atomistics to 0.1.27
#1399
jan-janssen
closed
4 months ago
1
Bump pylammpsmpi from 0.2.15 to 0.2.18
#1397
dependabot[bot]
closed
4 months ago
1
Sphinx fix order
#1396
samwaseda
closed
4 months ago
1
Fix vasp potentials for GenericMasters
#1395
jan-janssen
closed
4 months ago
2
Add OutcarCollectError and catch it in Vasp.collect
#1394
pmrv
closed
3 months ago
1
Update first_steps.ipynb
#1393
jan-janssen
closed
4 months ago
2
Phonopy and magmom
#1392
Leimeroth
opened
4 months ago
1
Bump spglib from 2.3.1 to 2.4.0
#1391
dependabot[bot]
closed
4 months ago
2
Bump h5py from 3.10.0 to 3.11.0
#1390
dependabot[bot]
closed
4 months ago
3
Set upper limit for Python version
#1389
jan-janssen
closed
4 months ago
1
Remove elastic tensor job
#1388
jan-janssen
closed
4 months ago
3
Update pyproject.toml
#1387
jan-janssen
closed
4 months ago
1
Use Python 3.12 as default for continuous integration
#1386
jan-janssen
closed
4 months ago
1
Update scikit-learn to 1.4.2
#1385
jan-janssen
closed
4 months ago
1
Merge main
#1384
jan-janssen
closed
4 months ago
0
Fix versions for testing Jupyter notebooks
#1383
jan-janssen
closed
4 months ago
1
Update CI to use python 3.12 for building notebooks
#1382
jan-janssen
closed
4 months ago
1
Update to Python 3.12
#1381
jan-janssen
closed
4 months ago
1
Update pyiron_base to 0.8.1
#1380
jan-janssen
closed
4 months ago
1
changed the generic cells property
#1379
skatnagallu
closed
4 months ago
7
get_structure() for sphinx jobs gives error
#1378
skatnagallu
opened
4 months ago
6
Children of master job not copying potential from the reference job
#1377
raynol-dsouza
closed
4 months ago
6
"finished" lammps jobs show "aborted" status in latest kernel, but not in old kernel
#1376
lfzhu-phys
closed
4 months ago
4
Add ElasticMatrixJob
#1375
jan-janssen
closed
4 months ago
4
Bump matplotlib from 3.8.3 to 3.8.4
#1374
dependabot[bot]
closed
4 months ago
2
Bump scipy from 1.12.0 to 1.13.0
#1373
dependabot[bot]
closed
4 months ago
1
[Critical] Ensure atom order in Sphinx
#1372
samwaseda
closed
5 months ago
1
[Lammps] Include concept of `group` in pyiron
#1371
samwaseda
opened
5 months ago
0
Bump pyiron-base from 0.7.12 to 0.8.0
#1370
dependabot[bot]
closed
5 months ago
1
Bump phonopy from 2.22.0 to 2.22.1
#1369
dependabot[bot]
closed
5 months ago
1
Update pyiron_base to 0.8.0
#1367
jan-janssen
closed
5 months ago
4
Add "region" to control.py
#1366
prince-mathews
closed
5 months ago
1
Update pyiron_base to 0.7.12
#1365
jan-janssen
closed
5 months ago
2
Fix inspect_empirical_potentials typo again
#1364
pmrv
closed
5 months ago
1
Bump phonopy from 2.21.2 to 2.22.0
#1363
dependabot[bot]
closed
5 months ago
1
Release?
#1362
liamhuber
closed
5 months ago
3
Lammps refactor species ordering
#1361
Leimeroth
closed
5 months ago
7
Lammps: fix species for atomstyle charge
#1360
jan-janssen
closed
5 months ago
4
Update atomistics to 0.1.24
#1359
jan-janssen
closed
5 months ago
1
Bump mp-api from 0.41.1 to 0.41.2
#1358
dependabot[bot]
closed
5 months ago
1
Bump pyiron-base from 0.7.10 to 0.7.11
#1357
dependabot[bot]
closed
5 months ago
1
AtomisticGenericJob, Lammps and Vasp: Implement from_dict()
#1356
jan-janssen
closed
5 months ago
1
Atoms: Implement from_dict()
#1355
jan-janssen
closed
5 months ago
1
Fix typo in pyxtal wrapper
#1354
pmrv
closed
5 months ago
1
Lammps not sorting atoms correctly
#1353
Leimeroth
closed
5 months ago
5
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