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Recent Releases of atomistics

atomistics - atomistics-0.2.5

What's Changed

  • Update grace by @jan-janssen in https://github.com/pyiron/atomistics/pull/446
  • [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/pyiron/atomistics/pull/447
  • [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/pyiron/atomistics/pull/448
  • Update pylammpsmpit to 0.2.32 by @jan-janssen in https://github.com/pyiron/atomistics/pull/451
  • [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/pyiron/atomistics/pull/452
  • Bump lxml from 5.3.1 to 5.3.2 by @dependabot in https://github.com/pyiron/atomistics/pull/453
  • Bump ase from 3.24.0 to 3.25.0 by @dependabot in https://github.com/pyiron/atomistics/pull/454

Full Changelog: https://github.com/pyiron/atomistics/compare/atomistics-0.2.4...atomistics-0.2.5

- Jupyter Notebook
Published by jan-janssen over 1 year ago

atomistics - atomistics-0.2.4

What's Changed

  • Add tests for orb model by @jan-janssen in https://github.com/pyiron/atomistics/pull/424
  • Bump jinja2 from 3.1.5 to 3.1.6 by @dependabot in https://github.com/pyiron/atomistics/pull/430
  • [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/pyiron/atomistics/pull/443
  • Bump spglib from 2.5.0 to 2.6.0 by @dependabot in https://github.com/pyiron/atomistics/pull/445

Full Changelog: https://github.com/pyiron/atomistics/compare/atomistics-0.2.3...atomistics-0.2.4

- Jupyter Notebook
Published by jan-janssen over 1 year ago

atomistics - atomistics-0.2.3

What's Changed

  • Enable grace again by @jan-janssen in https://github.com/pyiron/atomistics/pull/428
  • Grace use standard dependencies by @jan-janssen in https://github.com/pyiron/atomistics/pull/429
  • Implement optimize volume by @jan-janssen in https://github.com/pyiron/atomistics/pull/431
  • Test quantum espresso with 3.12 by @jan-janssen in https://github.com/pyiron/atomistics/pull/435
  • Test grace with Python 3.12 by @jan-janssen in https://github.com/pyiron/atomistics/pull/436
  • Allow the user to specify the Filterclass by @jan-janssen in https://github.com/pyiron/atomistics/pull/437
  • Move grace download to separate step by @jan-janssen in https://github.com/pyiron/atomistics/pull/438
  • Use equation of state from ASE by @jan-janssen in https://github.com/pyiron/atomistics/pull/439
  • Ase enforce hydrostatic strain during volume optimization by @jan-janssen in https://github.com/pyiron/atomistics/pull/441
  • VASP optimize unit cell by @jan-janssen in https://github.com/pyiron/atomistics/pull/440

Full Changelog: https://github.com/pyiron/atomistics/compare/atomistics-0.2.2...atomistics-0.2.3

- Jupyter Notebook
Published by jan-janssen over 1 year ago

atomistics - atomistics-0.2.2

What's Changed

  • Add structure optimization for sphinx by @jan-janssen in https://github.com/pyiron/atomistics/pull/415
  • Bump phonopy from 2.37.0 to 2.37.1 by @dependabot in https://github.com/pyiron/atomistics/pull/416
  • Correct the ecut value by @samwaseda in https://github.com/pyiron/atomistics/pull/418
  • Update pwtools to 1.3.0 by @jan-janssen in https://github.com/pyiron/atomistics/pull/420
  • Test debye model by @jan-janssen in https://github.com/pyiron/atomistics/pull/419
  • test phono workflow by @jan-janssen in https://github.com/pyiron/atomistics/pull/421
  • [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/pyiron/atomistics/pull/422
  • Bump phonopy from 2.37.1 to 2.38.0 by @dependabot in https://github.com/pyiron/atomistics/pull/423
  • Disable Grace by @jan-janssen in https://github.com/pyiron/atomistics/pull/427
  • Add support for VASP DFT code by @jan-janssen in https://github.com/pyiron/atomistics/pull/425

Full Changelog: https://github.com/pyiron/atomistics/compare/atomistics-0.2.1...atomistics-0.2.2

- Jupyter Notebook
Published by jan-janssen over 1 year ago

atomistics - atomistics-0.2.1

What's Changed

  • Bump pyiron-lammps from 0.3.2 to 0.3.3 by @dependabot in https://github.com/pyiron/atomistics/pull/411
  • Bump pyiron-lammps from 0.3.3 to 0.4.0 by @dependabot in https://github.com/pyiron/atomistics/pull/412
  • Add tests for grace by @jan-janssen in https://github.com/pyiron/atomistics/pull/414
  • Add interface for SphinxDFT code by @jan-janssen in https://github.com/pyiron/atomistics/pull/413

Full Changelog: https://github.com/pyiron/atomistics/compare/atomistics-0.2.0...atomistics-0.2.1

- Jupyter Notebook
Published by jan-janssen over 1 year ago

atomistics - atomistics-0.2.0

What's Changed

  • [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/pyiron/atomistics/pull/410
  • Add additional file-based interface for LAMMPS by @jan-janssen in https://github.com/pyiron/atomistics/pull/409

Full Changelog: https://github.com/pyiron/atomistics/compare/atomistics-0.1.35...atomistics-0.2.0

- Jupyter Notebook
Published by jan-janssen over 1 year ago

atomistics - atomistics-0.1.35

What's Changed

  • [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/pyiron/atomistics/pull/390
  • Fix read the docs by @jan-janssen in https://github.com/pyiron/atomistics/pull/391
  • Read the docs OS update by @jan-janssen in https://github.com/pyiron/atomistics/pull/392
  • Bump phonopy from 2.34.0 to 2.34.1 by @dependabot in https://github.com/pyiron/atomistics/pull/393
  • [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/pyiron/atomistics/pull/394
  • Bump phonopy from 2.34.1 to 2.35.0 by @dependabot in https://github.com/pyiron/atomistics/pull/395
  • [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/pyiron/atomistics/pull/396
  • [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/pyiron/atomistics/pull/397
  • Update ruff linter by @jan-janssen in https://github.com/pyiron/atomistics/pull/398
  • Bump phonopy from 2.35.0 to 2.36.0 by @dependabot in https://github.com/pyiron/atomistics/pull/399
  • Bump phonopy from 2.36.0 to 2.37.0 by @dependabot in https://github.com/pyiron/atomistics/pull/400
  • Update continuous integration environment by @jan-janssen in https://github.com/pyiron/atomistics/pull/401
  • [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/pyiron/atomistics/pull/402
  • Bump lxml from 5.3.0 to 5.3.1 by @dependabot in https://github.com/pyiron/atomistics/pull/403
  • Switch to codecov by @jan-janssen in https://github.com/pyiron/atomistics/pull/404
  • fix pip check for optional dependencies by @jan-janssen in https://github.com/pyiron/atomistics/pull/405
  • Bump pylammpsmpi from 0.2.26 to 0.2.30 by @dependabot in https://github.com/pyiron/atomistics/pull/406
  • Bump pylammpsmpi from 0.2.30 to 0.2.31 by @dependabot in https://github.com/pyiron/atomistics/pull/408
  • Bump scipy from 1.15.1 to 1.15.2 and structuretoolkit from 0.0.30 to 0.0.31 by @dependabot in https://github.com/pyiron/atomistics/pull/407

Full Changelog: https://github.com/pyiron/atomistics/compare/atomistics-0.1.34...atomistics-0.1.35

- Jupyter Notebook
Published by jan-janssen over 1 year ago

atomistics - atomistics-0.1.34

What's Changed

  • Update scipy to 1.15.1 by @jan-janssen in https://github.com/pyiron/atomistics/pull/389

Full Changelog: https://github.com/pyiron/atomistics/compare/atomistics-0.1.33...atomistics-0.1.34

- Jupyter Notebook
Published by jan-janssen over 1 year ago

atomistics - atomistics-0.1.33

What's Changed

  • Bump pylammpsmpi from 0.2.23 to 0.2.24 by @dependabot in https://github.com/pyiron/atomistics/pull/329
  • [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/pyiron/atomistics/pull/330
  • Remove conda default channel by @jan-janssen in https://github.com/pyiron/atomistics/pull/332
  • Bump pylammpsmpi from 0.2.24 to 0.2.25 by @dependabot in https://github.com/pyiron/atomistics/pull/331
  • Implement Executor interface by @jan-janssen in https://github.com/pyiron/atomistics/pull/333
  • Use a single ProcessPoolExecutor by @jan-janssen in https://github.com/pyiron/atomistics/pull/334
  • [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/pyiron/atomistics/pull/335
  • [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/pyiron/atomistics/pull/337
  • [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/pyiron/atomistics/pull/340
  • Bump pandas from 2.2.2 to 2.2.3 by @dependabot in https://github.com/pyiron/atomistics/pull/341
  • [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/pyiron/atomistics/pull/342
  • [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/pyiron/atomistics/pull/343
  • Bump mendeleev from 0.17.0 to 0.18.0 by @dependabot in https://github.com/pyiron/atomistics/pull/344
  • Bump mendeleev from 0.18.0 to 0.18.1 by @dependabot in https://github.com/pyiron/atomistics/pull/346
  • [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/pyiron/atomistics/pull/348
  • [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/pyiron/atomistics/pull/349
  • [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/pyiron/atomistics/pull/353
  • Bump tqdm from 4.66.5 to 4.66.6 by @dependabot in https://github.com/pyiron/atomistics/pull/352
  • [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/pyiron/atomistics/pull/355
  • Bump tqdm from 4.66.6 to 4.67.0 by @dependabot in https://github.com/pyiron/atomistics/pull/356
  • Bump mendeleev from 0.18.1 to 0.19.0 by @dependabot in https://github.com/pyiron/atomistics/pull/357
  • [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/pyiron/atomistics/pull/358
  • [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/pyiron/atomistics/pull/361
  • Bump pylammpsmpi from 0.2.25 to 0.2.26 by @dependabot in https://github.com/pyiron/atomistics/pull/362
  • Bump tqdm from 4.67.0 to 4.67.1 by @dependabot in https://github.com/pyiron/atomistics/pull/365
  • [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/pyiron/atomistics/pull/363
  • [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/pyiron/atomistics/pull/367
  • [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/pyiron/atomistics/pull/370
  • Add auto merge by @jan-janssen in https://github.com/pyiron/atomistics/pull/372
  • [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/pyiron/atomistics/pull/375
  • Bump jinja2 from 3.1.4 to 3.1.5 by @dependabot in https://github.com/pyiron/atomistics/pull/379
  • Bump phonopy from 2.26.6 to 2.33.3 by @dependabot in https://github.com/pyiron/atomistics/pull/376
  • [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/pyiron/atomistics/pull/377
  • Bump phonopy from 2.33.3 to 2.33.4 by @dependabot in https://github.com/pyiron/atomistics/pull/382
  • Bump phonopy from 2.33.4 to 2.34.0 by @dependabot in https://github.com/pyiron/atomistics/pull/383
  • [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/pyiron/atomistics/pull/386
  • Update structuretoolkit to 0.0.29 by @jan-janssen in https://github.com/pyiron/atomistics/pull/388
  • Bump ase from 3.23.0 to 3.24.0 by @dependabot in https://github.com/pyiron/atomistics/pull/380
  • Bump scipy from 1.14.1 to 1.15.0 by @dependabot in https://github.com/pyiron/atomistics/pull/385

Full Changelog: https://github.com/pyiron/atomistics/compare/atomistics-0.1.32...atomistics-0.1.33

- Jupyter Notebook
Published by jan-janssen over 1 year ago

atomistics - atomistics 0.1.32

What's Changed

  • [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/pyiron/atomistics/pull/298
  • Bump phonopy from 2.26.3 to 2.26.5 by @dependabot in https://github.com/pyiron/atomistics/pull/299
  • Update pymace to 0.3.6 by @jan-janssen in https://github.com/pyiron/atomistics/pull/300
  • Bump pylammpsmpi from 0.2.20 to 0.2.21 by @dependabot in https://github.com/pyiron/atomistics/pull/301
  • Bump phonopy from 2.26.5 to 2.26.6 by @dependabot in https://github.com/pyiron/atomistics/pull/302
  • [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/pyiron/atomistics/pull/303
  • Update dynaphopy to 1.17.16 by @jan-janssen in https://github.com/pyiron/atomistics/pull/306
  • Bump pylammpsmpi from 0.2.21 to 0.2.22 by @dependabot in https://github.com/pyiron/atomistics/pull/307
  • Test MACE with Python 3.12 by @jan-janssen in https://github.com/pyiron/atomistics/pull/310
  • Update LAMMPS to 2024.06.27 by @jan-janssen in https://github.com/pyiron/atomistics/pull/309
  • [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/pyiron/atomistics/pull/313
  • Merge main by @jan-janssen in https://github.com/pyiron/atomistics/pull/315
  • Provide functions for reference data by @jan-janssen in https://github.com/pyiron/atomistics/pull/312
  • Bump pylammpsmpi from 0.2.22 to 0.2.23 by @dependabot in https://github.com/pyiron/atomistics/pull/314
  • Use Github Co-pilot to add Docstrings and Type Hints by @jan-janssen in https://github.com/pyiron/atomistics/pull/316
  • Bump tqdm from 4.66.4 to 4.66.5 by @dependabot in https://github.com/pyiron/atomistics/pull/317
  • [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/pyiron/atomistics/pull/318
  • Bump lxml from 5.2.2 to 5.3.0 by @dependabot in https://github.com/pyiron/atomistics/pull/322
  • [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/pyiron/atomistics/pull/321
  • Add guide for potential installation by @samwaseda in https://github.com/pyiron/atomistics/pull/320
  • [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/pyiron/atomistics/pull/325
  • Bump scipy from 1.14.0 to 1.14.1 by @dependabot in https://github.com/pyiron/atomistics/pull/327

New Contributors

  • @samwaseda made their first contribution in https://github.com/pyiron/atomistics/pull/320

Full Changelog: https://github.com/pyiron/atomistics/compare/atomistics-0.1.31...atomistics-0.1.32

- Jupyter Notebook
Published by jan-janssen almost 2 years ago

atomistics - atomistics 0.1.31

What's Changed

  • Bump pylammpsmpi from 0.2.19 to 0.2.20 by @dependabot in https://github.com/pyiron/atomistics/pull/287
  • [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/pyiron/atomistics/pull/289
  • Bump phonopy from 2.24.3 to 2.25.0 by @dependabot in https://github.com/pyiron/atomistics/pull/288
  • Add import sorting to ruff by @jan-janssen in https://github.com/pyiron/atomistics/pull/290
  • Update conda-incubator/setup-miniconda from v2 to v3 by @jan-janssen in https://github.com/pyiron/atomistics/pull/292
  • Bump phonopy from 2.25.0 to 2.26.2 by @dependabot in https://github.com/pyiron/atomistics/pull/294
  • [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/pyiron/atomistics/pull/293
  • Bump phonopy from 2.26.2 to 2.26.3 by @dependabot in https://github.com/pyiron/atomistics/pull/295
  • Bump spglib from 2.4.0 to 2.5.0 by @dependabot in https://github.com/pyiron/atomistics/pull/296
  • Bump structuretoolkit from 0.0.26 to 0.0.27 by @dependabot in https://github.com/pyiron/atomistics/pull/297

Full Changelog: https://github.com/pyiron/atomistics/compare/atomistics-0.1.30...atomistics-0.1.31

- Jupyter Notebook
Published by jan-janssen about 2 years ago

atomistics - atomistics 0.1.30

What's Changed

  • Fix CI for stacked pull requests by @jan-janssen in https://github.com/pyiron/atomistics/pull/272
  • Bump structuretoolkit from 0.0.23 to 0.0.24 by @dependabot in https://github.com/pyiron/atomistics/pull/274
  • [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/pyiron/atomistics/pull/273
  • Bump gpaw from 24.1.0 to 24.6.0 by @dependabot in https://github.com/pyiron/atomistics/pull/275
  • Bump phonopy from 2.23.1 to 2.24.1 by @dependabot in https://github.com/pyiron/atomistics/pull/276
  • Update matgl to 1.1.2 by @jan-janssen in https://github.com/pyiron/atomistics/pull/277
  • Bump phonopy from 2.24.1 to 2.24.2 by @dependabot in https://github.com/pyiron/atomistics/pull/279
  • [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/pyiron/atomistics/pull/278
  • [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/pyiron/atomistics/pull/281
  • Bump phonopy from 2.24.2 to 2.24.2.post1 by @dependabot in https://github.com/pyiron/atomistics/pull/283
  • Bump structuretoolkit from 0.0.24 to 0.0.25 by @dependabot in https://github.com/pyiron/atomistics/pull/284
  • [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/pyiron/atomistics/pull/285
  • Bump scipy from 1.13.1 to 1.14.0 by @dependabot in https://github.com/pyiron/atomistics/pull/286

Full Changelog: https://github.com/pyiron/atomistics/compare/atomistics-0.1.29...atomistics-0.1.30

- Jupyter Notebook
Published by jan-janssen about 2 years ago

atomistics - atomistics 0.1.29

What's Changed

  • [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/pyiron/atomistics/pull/268
  • Fix dependence on phonolammps by @jan-janssen in https://github.com/pyiron/atomistics/pull/269
  • Bump pylammpsmpi from 0.2.18 to 0.2.19 by @dependabot in https://github.com/pyiron/atomistics/pull/270
  • Bump ase from 3.22.1 to 3.23.0 by @dependabot in https://github.com/pyiron/atomistics/pull/271

New Contributors

  • @pre-commit-ci made their first contribution in https://github.com/pyiron/atomistics/pull/268

Full Changelog: https://github.com/pyiron/atomistics/compare/atomistics-0.1.28...atomistics-0.1.29

- Jupyter Notebook
Published by jan-janssen about 2 years ago

atomistics - atomistics 0.1.28

What's Changed

  • Use Jupyterbook rather than Sphinx by @jan-janssen in https://github.com/pyiron/atomistics/pull/255
  • Update notebooks by @jan-janssen in https://github.com/pyiron/atomistics/pull/258
  • Add autodoc by @jan-janssen in https://github.com/pyiron/atomistics/pull/260
  • Clean up read the docs config by @jan-janssen in https://github.com/pyiron/atomistics/pull/261
  • Add Edit button to documentation by @jan-janssen in https://github.com/pyiron/atomistics/pull/262
  • Bump tqdm from 4.66.2 to 4.66.4 by @dependabot in https://github.com/pyiron/atomistics/pull/259
  • Bump jinja2 from 3.1.3 to 3.1.4 by @dependabot in https://github.com/pyiron/atomistics/pull/264
  • Bump phonopy from 2.22.1 to 2.23.0 by @dependabot in https://github.com/pyiron/atomistics/pull/257
  • add ruff formatter by @jan-janssen in https://github.com/pyiron/atomistics/pull/266
  • Update Matgl by @jan-janssen in https://github.com/pyiron/atomistics/pull/263
  • Bump spglib from 2.3.1 to 2.4.0 by @dependabot in https://github.com/pyiron/atomistics/pull/265
  • Bump scipy from 1.13.0 to 1.13.1 by @dependabot in https://github.com/pyiron/atomistics/pull/267

Full Changelog: https://github.com/pyiron/atomistics/compare/atomistics-0.1.27...atomistics-0.1.28

- Jupyter Notebook
Published by jan-janssen about 2 years ago

atomistics - atomistics 0.1.27

What's Changed

  • Set upper limit for Python version by @jan-janssen in https://github.com/pyiron/atomistics/pull/238
  • Bump pylammpsmpi from 0.2.15 to 0.2.17 by @dependabot in https://github.com/pyiron/atomistics/pull/240
  • Try converting to xml by @jan-janssen in https://github.com/pyiron/atomistics/pull/241
  • Add new test on getpotentialdataframe() by @jan-janssen in https://github.com/pyiron/atomistics/pull/242
  • Have a separate action to calculate coverage by @jan-janssen in https://github.com/pyiron/atomistics/pull/243
  • Bump pylammpsmpi from 0.2.17 to 0.2.18 by @dependabot in https://github.com/pyiron/atomistics/pull/244
  • Debug Quantum Espresso Test by @jan-janssen in https://github.com/pyiron/atomistics/pull/245
  • Add simple test for symmerty by @jan-janssen in https://github.com/pyiron/atomistics/pull/246
  • Create CODEOWNERS by @jan-janssen in https://github.com/pyiron/atomistics/pull/247
  • Black formatting by @jan-janssen in https://github.com/pyiron/atomistics/pull/248
  • Readme add syntax highlighting by @jan-janssen in https://github.com/pyiron/atomistics/pull/249
  • Functional version of evcurve workflow by @jan-janssen in https://github.com/pyiron/atomistics/pull/250
  • Test use assertAlmostEqual() by @jan-janssen in https://github.com/pyiron/atomistics/pull/251
  • Fix defaults for the get_strains() function by @jan-janssen in https://github.com/pyiron/atomistics/pull/252
  • Add helper functions for phonopy by @jan-janssen in https://github.com/pyiron/atomistics/pull/253
  • Fix bug in thermal expansion by @jan-janssen in https://github.com/pyiron/atomistics/pull/254

Full Changelog: https://github.com/pyiron/atomistics/compare/atomistics-0.1.26...atomistics-0.1.27

- Jupyter Notebook
Published by jan-janssen about 2 years ago

atomistics - atomistics 0.1.26

What's Changed

  • Bump pandas from 2.2.1 to 2.2.2 by @dependabot in https://github.com/pyiron/atomistics/pull/233
  • Bump spglib from 2.3.1 to 2.4.0 by @dependabot in https://github.com/pyiron/atomistics/pull/234
  • Update LAMMPS to 2024.02.07 by @jan-janssen in https://github.com/pyiron/atomistics/pull/235
  • Merge main by @jan-janssen in https://github.com/pyiron/atomistics/pull/236
  • Test python 3.12 again by @jan-janssen in https://github.com/pyiron/atomistics/pull/178
  • Update notebooks to Python 3.12 by @jan-janssen in https://github.com/pyiron/atomistics/pull/237

Full Changelog: https://github.com/pyiron/atomistics/compare/atomistics-0.1.25...atomistics-0.1.26

- Jupyter Notebook
Published by jan-janssen over 2 years ago

atomistics - atomistics 0.1.25

What's Changed

  • Update phonopy to 2.22.0 by @jan-janssen in https://github.com/pyiron/atomistics/pull/228
  • Bump phonopy from 2.22.0 to 2.22.1 by @dependabot in https://github.com/pyiron/atomistics/pull/230
  • Bump structuretoolkit from 0.0.21 to 0.0.22 by @dependabot in https://github.com/pyiron/atomistics/pull/232
  • Bump scipy from 1.12.0 to 1.13.0 by @dependabot in https://github.com/pyiron/atomistics/pull/231

Full Changelog: https://github.com/pyiron/atomistics/compare/atomistics-0.1.24...atomistics-0.1.25

- Jupyter Notebook
Published by jan-janssen over 2 years ago

atomistics - atomistics 0.1.24

What's Changed

  • Bump pylammpsmpi from 0.2.12 to 0.2.13 by @dependabot in https://github.com/pyiron/atomistics/pull/214
  • ASE: not all calculators implement the get_stress() function by @jan-janssen in https://github.com/pyiron/atomistics/pull/205
  • Fix Coverage by @jan-janssen in https://github.com/pyiron/atomistics/pull/216
  • Bump phonopy from 2.21.0 to 2.21.2 by @dependabot in https://github.com/pyiron/atomistics/pull/218
  • Bump pylammpsmpi from 0.2.13 to 0.2.14 by @dependabot in https://github.com/pyiron/atomistics/pull/219
  • Bump pandas from 2.2.0 to 2.2.1 by @dependabot in https://github.com/pyiron/atomistics/pull/220
  • Bump pylammpsmpi from 0.2.14 to 0.2.15 by @dependabot in https://github.com/pyiron/atomistics/pull/221
  • Add some more type hints by @jan-janssen in https://github.com/pyiron/atomistics/pull/222
  • More Typing by @jan-janssen in https://github.com/pyiron/atomistics/pull/225
  • Phonon workflow - generate displacements only in generate_structure() by @jan-janssen in https://github.com/pyiron/atomistics/pull/223
  • QuasiHarmonic: Fix strain by @jan-janssen in https://github.com/pyiron/atomistics/pull/224

Full Changelog: https://github.com/pyiron/atomistics/compare/atomistics-0.1.23...atomistics-0.1.24

- Jupyter Notebook
Published by jan-janssen over 2 years ago

atomistics - atomistics 0.1.23

What's Changed

  • Bump pylammpsmpi from 0.2.11 to 0.2.12 by @dependabot in https://github.com/pyiron/atomistics/pull/204
  • Switch dependabot to daily by @jan-janssen in https://github.com/pyiron/atomistics/pull/208
  • Bump structuretoolkit from 0.0.18 to 0.0.21 by @dependabot in https://github.com/pyiron/atomistics/pull/210
  • Merge main by @jan-janssen in https://github.com/pyiron/atomistics/pull/213
  • Update numpy by @jan-janssen in https://github.com/pyiron/atomistics/pull/207

Full Changelog: https://github.com/pyiron/atomistics/compare/atomistics-0.1.22...atomistics-0.1.23

- Jupyter Notebook
Published by jan-janssen over 2 years ago

atomistics - atomistics 0.1.22

What's Changed

  • update docs theme by @jan-janssen in https://github.com/pyiron/atomistics/pull/197
  • Update matgl to 0.9.2 by @jan-janssen in https://github.com/pyiron/atomistics/pull/198
  • Update mybinder environment by @jan-janssen in https://github.com/pyiron/atomistics/pull/201
  • Update lammps to 2023.11.21 by @jan-janssen in https://github.com/pyiron/atomistics/pull/200
  • Update spglib 2.3.0 by @jan-janssen in https://github.com/pyiron/atomistics/pull/199

Full Changelog: https://github.com/pyiron/atomistics/compare/atomistics-0.1.21...atomistics-0.1.22

- Jupyter Notebook
Published by jan-janssen over 2 years ago

atomistics - atomistics 0.1.21

What's Changed

  • Cache by @jan-janssen in https://github.com/pyiron/atomistics/pull/172
  • Condense engine by @liamhuber in https://github.com/pyiron/atomistics/pull/170
  • Continue to condense engines by @jan-janssen in https://github.com/pyiron/atomistics/pull/175
  • remove getthermalexpansion() by @jan-janssen in https://github.com/pyiron/atomistics/pull/177
  • Migrate the minimal tests and the siesta tests to Python 3.12 by @jan-janssen in https://github.com/pyiron/atomistics/pull/179
  • Rename output parameter to output_keys by @jan-janssen in https://github.com/pyiron/atomistics/pull/180
  • Rename fields() to keys() by @jan-janssen in https://github.com/pyiron/atomistics/pull/182
  • Introduce getthermalexpansion_output() function by @jan-janssen in https://github.com/pyiron/atomistics/pull/183
  • Initialise Output classes only in the functions by @jan-janssen in https://github.com/pyiron/atomistics/pull/184
  • Bump gpaw from 23.9.1 to 24.1.0 by @dependabot in https://github.com/pyiron/atomistics/pull/185
  • Define output classes based on instances rather than classes by @jan-janssen in https://github.com/pyiron/atomistics/pull/186
  • Output: Call get() function with parameter names by @jan-janssen in https://github.com/pyiron/atomistics/pull/187
  • ASE: rename internal helper function for MD by @jan-janssen in https://github.com/pyiron/atomistics/pull/188
  • Delete .github/delete-merged-branch-config.yml by @jan-janssen in https://github.com/pyiron/atomistics/pull/191
  • Bump jinja2 from 3.1.2 to 3.1.3 by @dependabot in https://github.com/pyiron/atomistics/pull/192
  • Add mace as another test by @jan-janssen in https://github.com/pyiron/atomistics/pull/193
  • Update pandas to 2.2.0 by @jan-janssen in https://github.com/pyiron/atomistics/pull/194
  • Fix broken links in readme by @jan-janssen in https://github.com/pyiron/atomistics/pull/196
  • Update scipy to 1.12.0 by @jan-janssen in https://github.com/pyiron/atomistics/pull/195

Full Changelog: https://github.com/pyiron/atomistics/compare/atomistics-0.1.20...atomistics-0.1.21

- Jupyter Notebook
Published by jan-janssen over 2 years ago

atomistics - atomistics 0.1.20

What's Changed

  • Update numpy to 1.26.3 by @jan-janssen in https://github.com/pyiron/atomistics/pull/171

Full Changelog: https://github.com/pyiron/atomistics/compare/atomistics-0.1.19...atomistics-0.1.20

- Jupyter Notebook
Published by jan-janssen over 2 years ago

atomistics - atomistics 0.1.19

What's Changed

  • ElasticMatrix: extend tests for LAMMPS by @jan-janssen in https://github.com/pyiron/atomistics/pull/153
  • ElasticMatrix: Implement Output Properties by @jan-janssen in https://github.com/pyiron/atomistics/pull/152
  • EV curve / Debye - use thermal properties to calculate thermal expansion by @jan-janssen in https://github.com/pyiron/atomistics/pull/154
  • Energy Volume Curve: Define output class by @jan-janssen in https://github.com/pyiron/atomistics/pull/156
  • Calculate volume in calcstatic() and calcmd() by @jan-janssen in https://github.com/pyiron/atomistics/pull/158
  • Add calcmoleculardynamicsthermalexpansionwithase() by @jan-janssen in https://github.com/pyiron/atomistics/pull/159
  • Phonopy: Fix getdynamicalmatrix() by @jan-janssen in https://github.com/pyiron/atomistics/pull/160
  • Elastic Workflow: Rename elastic moduls by @jan-janssen in https://github.com/pyiron/atomistics/pull/162
  • Phonopy: Introduce dataclass by @jan-janssen in https://github.com/pyiron/atomistics/pull/161
  • ElasticMatrixWorkflow: refactor by @jan-janssen in https://github.com/pyiron/atomistics/pull/163
  • QuasiHarmonicWorkflow: refactor by @jan-janssen in https://github.com/pyiron/atomistics/pull/164

Full Changelog: https://github.com/pyiron/atomistics/compare/atomistics-0.1.18...atomistics-0.1.19

- Jupyter Notebook
Published by jan-janssen over 2 years ago

atomistics - atomistics 0.1.18

What's Changed

  • rename quantities to output by @jan-janssen in https://github.com/pyiron/atomistics/pull/144
  • Matgl: Test universal machine learning potential by @jan-janssen in https://github.com/pyiron/atomistics/pull/148
  • Add example for ASE LAMMPS interface by @jan-janssen in https://github.com/pyiron/atomistics/pull/151
  • Add NPT for ASE Molecular Dynamics by @jan-janssen in https://github.com/pyiron/atomistics/pull/150

Full Changelog: https://github.com/pyiron/atomistics/compare/atomistics-0.1.17...atomistics-0.1.18

- Jupyter Notebook
Published by jan-janssen over 2 years ago

atomistics - atomistics 0.1.17

What's Changed

  • Documentation: Molecular Dynamics - use MD structure by @jan-janssen in https://github.com/pyiron/atomistics/pull/145
  • Add Molecular Dynamics support for ASE by @jan-janssen in https://github.com/pyiron/atomistics/pull/147

Full Changelog: https://github.com/pyiron/atomistics/compare/atomistics-0.1.16...atomistics-0.1.17

- Jupyter Notebook
Published by jan-janssen over 2 years ago

atomistics - atomistics 0.1.16

What's Changed

  • Central data classes for output by @jan-janssen in https://github.com/pyiron/atomistics/pull/132
  • Use Dataclass for ASE and QE by @jan-janssen in https://github.com/pyiron/atomistics/pull/131
  • Implement getthermalproperties() for quasi-harmonic by @jan-janssen in https://github.com/pyiron/atomistics/pull/133
  • Use scipy constants rather than magic numbers by @jan-janssen in https://github.com/pyiron/atomistics/pull/134
  • Add LAMMPS Langevin Thermostat by @jan-janssen in https://github.com/pyiron/atomistics/pull/135
  • Readme: Add links to workflows by @jan-janssen in https://github.com/pyiron/atomistics/pull/137
  • Add thermodynamic integration by @jan-janssen in https://github.com/pyiron/atomistics/pull/136
  • Introduce data class for thermodynamic output by @jan-janssen in https://github.com/pyiron/atomistics/pull/138
  • Debye: Remove magic number by @jan-janssen in https://github.com/pyiron/atomistics/pull/139
  • Fix Quasi Harmonic units bug by @jan-janssen in https://github.com/pyiron/atomistics/pull/141
  • Refactor workflows by @jan-janssen in https://github.com/pyiron/atomistics/pull/142
  • Add langevin example to lammps workflow notebook by @jan-janssen in https://github.com/pyiron/atomistics/pull/143
  • Dataclass for Debye Model by @jan-janssen in https://github.com/pyiron/atomistics/pull/140

Full Changelog: https://github.com/pyiron/atomistics/compare/atomistics-0.1.15...atomistics-0.1.16

- Jupyter Notebook
Published by jan-janssen over 2 years ago

atomistics - atomistics 0.1.15

What's Changed

  • Docs: Update axis of thermal expansion plot by @jan-janssen in https://github.com/pyiron/atomistics/pull/120
  • Quasiharmonic Approximation: Use the same size of supercell for both the energy volume curve and the phonon calculation by @jan-janssen in https://github.com/pyiron/atomistics/pull/119
  • Define quantities only once by @jan-janssen in https://github.com/pyiron/atomistics/pull/118
  • Merge main by @jan-janssen in https://github.com/pyiron/atomistics/pull/122
  • Bump pandas from 2.1.3 to 2.1.4 by @dependabot in https://github.com/pyiron/atomistics/pull/125
  • Bump spglib from 2.1.0 to 2.2.0 by @dependabot in https://github.com/pyiron/atomistics/pull/126
  • Refactor output classes by @liamhuber in https://github.com/pyiron/atomistics/pull/127
  • Run select tests on all PRs, not just those to main by @liamhuber in https://github.com/pyiron/atomistics/pull/128
  • Separate module for output classes by @jan-janssen in https://github.com/pyiron/atomistics/pull/123
  • With a dataclass by @liamhuber in https://github.com/pyiron/atomistics/pull/121

Full Changelog: https://github.com/pyiron/atomistics/compare/atomistics-0.1.14...atomistics-0.1.15

- Jupyter Notebook
Published by jan-janssen over 2 years ago

atomistics - atomistics 0.1.14

What's Changed

  • Add documentation for workflows by @jan-janssen in https://github.com/pyiron/atomistics/pull/103
  • Update readme by @jan-janssen in https://github.com/pyiron/atomistics/pull/113
  • Add support for molecular dynamics inside LAMMPS by @jan-janssen in https://github.com/pyiron/atomistics/pull/114
  • Use interactivevelocitiesgetter() by @jan-janssen in https://github.com/pyiron/atomistics/pull/115
  • merge main by @jan-janssen in https://github.com/pyiron/atomistics/pull/117
  • Calculate phonons from MD by @jan-janssen in https://github.com/pyiron/atomistics/pull/116

Full Changelog: https://github.com/pyiron/atomistics/compare/atomistics-0.1.13...atomistics-0.1.14

- Jupyter Notebook
Published by jan-janssen over 2 years ago

atomistics - atomistics 0.1.13

What's Changed

  • extend quantum espresso test range by @jan-janssen in https://github.com/pyiron/atomistics/pull/104
  • Bump phonopy from 2.20.0 to 2.21.0 by @dependabot in https://github.com/pyiron/atomistics/pull/105
  • Quasiharminic: Add additional parameters for getthermalproperties() by @jan-janssen in https://github.com/pyiron/atomistics/pull/109
  • LAMMPS: Measure temperature during themal expansion by @jan-janssen in https://github.com/pyiron/atomistics/pull/107
  • Quasiharminic: Allow the users to choose the fitting method by @jan-janssen in https://github.com/pyiron/atomistics/pull/108
  • Merge main by @jan-janssen in https://github.com/pyiron/atomistics/pull/110
  • Add option to calculate stress by @jan-janssen in https://github.com/pyiron/atomistics/pull/102
  • Add classical harmonic oscillator to quasi-harmonic approximation by @jan-janssen in https://github.com/pyiron/atomistics/pull/111

Full Changelog: https://github.com/pyiron/atomistics/compare/atomistics-0.1.12...atomistics-0.1.13

- Jupyter Notebook
Published by jan-janssen over 2 years ago

atomistics - atomistics 0.1.12

What's Changed

  • Test thermal expansion by @jan-janssen in https://github.com/pyiron/atomistics/pull/94
  • Add test for abstract workflow class by @jan-janssen in https://github.com/pyiron/atomistics/pull/95
  • Ase volume optimisation by @jan-janssen in https://github.com/pyiron/atomistics/pull/96
  • Refactor ASE tests by @jan-janssen in https://github.com/pyiron/atomistics/pull/98
  • Fix circular import by @jan-janssen in https://github.com/pyiron/atomistics/pull/99
  • Add quantumespresso interface based on pwtools by @jan-janssen in https://github.com/pyiron/atomistics/pull/97

Full Changelog: https://github.com/pyiron/atomistics/compare/atomistics-0.1.11...atomistics-0.1.12

- Jupyter Notebook
Published by jan-janssen over 2 years ago

atomistics - atomistics 0.1.11

What's Changed

  • Implement thermal expansion for quasi-harmonic and energy-volume curve by @jan-janssen in https://github.com/pyiron/atomistics/pull/93

Full Changelog: https://github.com/pyiron/atomistics/compare/atomistics-0.1.10...atomistics-0.1.11

- Jupyter Notebook
Published by jan-janssen over 2 years ago

atomistics - atomistics 0.1.10

What's Changed

  • LAMMPS: Move commands to separate file by @jan-janssen in https://github.com/pyiron/atomistics/pull/90
  • Refactor the calculators to be more functional by @jan-janssen in https://github.com/pyiron/atomistics/pull/91
  • Add thermal expansion example for LAMMPS by @jan-janssen in https://github.com/pyiron/atomistics/pull/89

Full Changelog: https://github.com/pyiron/atomistics/compare/atomistics-0.1.9...atomistics-0.1.10

- Jupyter Notebook
Published by jan-janssen over 2 years ago

atomistics - atomistics 0.1.9

What's Changed

  • Update readthedocs environment by @jan-janssen in https://github.com/pyiron/atomistics/pull/85
  • Bump structuretoolkit from 0.0.12 to 0.0.15 by @dependabot in https://github.com/pyiron/atomistics/pull/87
  • Bump pylammpsmpi from 0.2.6 to 0.2.8 by @dependabot in https://github.com/pyiron/atomistics/pull/86
  • Update pylammpsmpi 0.2.9 by @jan-janssen in https://github.com/pyiron/atomistics/pull/88

Full Changelog: https://github.com/pyiron/atomistics/compare/atomistics-0.1.8...atomistics-0.1.9

- Jupyter Notebook
Published by jan-janssen over 2 years ago

atomistics - atomistics 0.1.8

What's Changed

  • Test pip no-build-isolation option by @jan-janssen in https://github.com/pyiron/atomistics/pull/84

Full Changelog: https://github.com/pyiron/atomistics/compare/atomistics-0.1.7...atomistics-0.1.8

- Jupyter Notebook
Published by jan-janssen over 2 years ago

atomistics - atomistics 0.1.7

What's Changed

  • Bump numpy from 1.26.0 to 1.26.2 by @dependabot in https://github.com/pyiron/atomistics/pull/55
  • Fix deployment by @jan-janssen in https://github.com/pyiron/atomistics/pull/83

Full Changelog: https://github.com/pyiron/atomistics/compare/atomistics-0.1.6...atomistics-0.1.7

- Jupyter Notebook
Published by jan-janssen over 2 years ago

atomistics - atomistics 0.1.6

What's Changed

  • remove setup.cfg by @jan-janssen in https://github.com/pyiron/atomistics/pull/82

Full Changelog: https://github.com/pyiron/atomistics/compare/atomistics-0.1.4...atomistics-0.1.6

- Jupyter Notebook
Published by jan-janssen over 2 years ago

atomistics - atomistics 0.1.4

What's Changed

  • Optimize bulk structure before thermal expansion calculation by @jan-janssen in https://github.com/pyiron/atomistics/pull/71
  • Bump structuretoolkit from 0.0.11 to 0.0.12 by @dependabot in https://github.com/pyiron/atomistics/pull/74
  • Bump pylammpsmpi from 0.2.5 to 0.2.6 by @dependabot in https://github.com/pyiron/atomistics/pull/73
  • Documentation fix - remove hard coded number of atoms by @jan-janssen in https://github.com/pyiron/atomistics/pull/75
  • Update black action by @jan-janssen in https://github.com/pyiron/atomistics/pull/77
  • cleanup github actions by @jan-janssen in https://github.com/pyiron/atomistics/pull/78
  • Test lower limits of dependencies by @jan-janssen in https://github.com/pyiron/atomistics/pull/76
  • Bump scipy from 1.11.3 to 1.11.4 by @dependabot in https://github.com/pyiron/atomistics/pull/72
  • Test pyproject.toml by @jan-janssen in https://github.com/pyiron/atomistics/pull/79
  • Support releasing strict version dependencies by @jan-janssen in https://github.com/pyiron/atomistics/pull/80

Full Changelog: https://github.com/pyiron/atomistics/compare/atomistics-0.1.3...atomistics-0.1.4

- Jupyter Notebook
Published by jan-janssen over 2 years ago

atomistics - atomistics 0.1.3

What's Changed

  • Merge LAMMPS classes in one module by @jan-janssen in https://github.com/pyiron/atomistics/pull/64
  • Fix when phonopy is not installed by @jan-janssen in https://github.com/pyiron/atomistics/pull/66
  • energy volume curve - use axes = ("x", "y", "z") rather than axes = ["x", "y", "z"] by @jan-janssen in https://github.com/pyiron/atomistics/pull/63
  • Use LAMMPS potentials provided by iprpy-data conda package by @jan-janssen in https://github.com/pyiron/atomistics/pull/68
  • Refactor evcurve workflow by @jan-janssen in https://github.com/pyiron/atomistics/pull/70
  • Implement getpotentialby_name() for quick lookup of LAMMPS potentials by @jan-janssen in https://github.com/pyiron/atomistics/pull/69

Full Changelog: https://github.com/pyiron/atomistics/compare/atomistics-0.1.2...atomistics-0.1.3

- Jupyter Notebook
Published by jan-janssen over 2 years ago

atomistics - atomistics 0.1.2

What's Changed

  • Use trusted publisher functionality from pypi by @jan-janssen in https://github.com/pyiron/atomistics/pull/61

Full Changelog: https://github.com/pyiron/atomistics/compare/atomistics-0.1.1...atomistics-0.1.2

- Jupyter Notebook
Published by jan-janssen over 2 years ago

atomistics - atomistics 0.1.1

What's Changed

  • Update setup for publishing README on pypi by @jan-janssen in https://github.com/pyiron/atomistics/pull/60

Full Changelog: https://github.com/pyiron/atomistics/compare/atomistics-0.1.0...atomistics-0.1.1

- Jupyter Notebook
Published by jan-janssen over 2 years ago

atomistics - atomistics 0.1.0

What's Changed

  • Simplify import by @jan-janssen in https://github.com/pyiron/atomistics/pull/56
  • First version of the documentation by @jan-janssen in https://github.com/pyiron/atomistics/pull/57
  • Rename calculators to workflows by @jan-janssen in https://github.com/pyiron/atomistics/pull/58
  • Update Documentation by @jan-janssen in https://github.com/pyiron/atomistics/pull/59

Full Changelog: https://github.com/pyiron/atomistics/compare/atomistics-0.0.7...atomistics-0.1.0

- Jupyter Notebook
Published by jan-janssen over 2 years ago

atomistics - atomistics 0.0.7

What's Changed

  • Update pylammpsmpi to 0.2.3 by @jan-janssen in https://github.com/pyiron/atomistics/pull/44
  • Use Coveralls Github action by @jan-janssen in https://github.com/pyiron/atomistics/pull/46
  • Add calculator for siesta by @jan-janssen in https://github.com/pyiron/atomistics/pull/24
  • Call LAMMPS with explicit arguments to clarify the task conversion by @jan-janssen in https://github.com/pyiron/atomistics/pull/49
  • Tests: Rename structure_dict to task_dict by @jan-janssen in https://github.com/pyiron/atomistics/pull/51
  • Add minimal test environment by @jan-janssen in https://github.com/pyiron/atomistics/pull/53
  • Fix LAMMPS unit tests by @jan-janssen in https://github.com/pyiron/atomistics/pull/52
  • Add langevin by @jan-janssen in https://github.com/pyiron/atomistics/pull/54
  • Implement structure optimization protocol by @jan-janssen in https://github.com/pyiron/atomistics/pull/50

Full Changelog: https://github.com/pyiron/atomistics/compare/atomistics-0.0.6...atomistics-0.0.7

- Jupyter Notebook
Published by jan-janssen over 2 years ago

atomistics - atomistics 0.0.6

What's Changed

  • Implement new ASE based interface by @jan-janssen in https://github.com/pyiron/atomistics/pull/26
  • Combine LAMMPS test and EMT test by @jan-janssen in https://github.com/pyiron/atomistics/pull/30
  • Add the centralized pr-labeled workflow for running black formatting by @liamhuber in https://github.com/pyiron/atomistics/pull/34
  • Abstract calculator by @liamhuber in https://github.com/pyiron/atomistics/pull/33
  • Bump gpaw from 23.6.1 to 23.9.1 by @dependabot in https://github.com/pyiron/atomistics/pull/39
  • Bump scipy from 1.11.2 to 1.11.3 by @dependabot in https://github.com/pyiron/atomistics/pull/40
  • Bump spglib from 2.0.2 to 2.1.0 by @dependabot in https://github.com/pyiron/atomistics/pull/32
  • Bump numpy from 1.23.5 to 1.26.0 by @dependabot in https://github.com/pyiron/atomistics/pull/38
  • Merge main by @jan-janssen in https://github.com/pyiron/atomistics/pull/43
  • Update versioneer to 0.29 by @jan-janssen in https://github.com/pyiron/atomistics/pull/41

New Contributors

  • @liamhuber made their first contribution in https://github.com/pyiron/atomistics/pull/34
  • @dependabot made their first contribution in https://github.com/pyiron/atomistics/pull/39

Full Changelog: https://github.com/pyiron/atomistics/compare/atomistics-0.0.5...atomistics-0.0.6

- Jupyter Notebook
Published by jan-janssen almost 3 years ago

atomistics - atomistics 0.0.5

What's Changed

  • Add tests for abinit by @jan-janssen in https://github.com/pyiron/atomistics/pull/23
  • Fix import in debye module by @jan-janssen in https://github.com/pyiron/atomistics/pull/25

Full Changelog: https://github.com/pyiron/atomistics/compare/atomistics-0.0.4...atomistics-0.0.5

- Jupyter Notebook
Published by jan-janssen almost 3 years ago

atomistics - atomistics 0.0.4

What's Changed

  • Update structuretoolkit to 0.0.11 by @jan-janssen in https://github.com/pyiron/atomistics/pull/18
  • Split Workflows and Calculators by @jan-janssen in https://github.com/pyiron/atomistics/pull/19
  • Add interface for quantum espresso by @jan-janssen in https://github.com/pyiron/atomistics/pull/21

Full Changelog: https://github.com/pyiron/atomistics/compare/atomistics-0.0.3...atomistics-0.0.4

- Jupyter Notebook
Published by jan-janssen almost 3 years ago

atomistics - atomistics 0.0.3

What's Changed

  • Task dict describes what should be done with the structures by @jan-janssen in https://github.com/pyiron/atomistics/pull/15
  • Add quasi harmonic by @jan-janssen in https://github.com/pyiron/atomistics/pull/16
  • Add example notebooks by @jan-janssen in https://github.com/pyiron/atomistics/pull/17

Full Changelog: https://github.com/pyiron/atomistics/compare/atomistics-0.0.2...atomistics-0.0.3

- Jupyter Notebook
Published by jan-janssen almost 3 years ago

atomistics - atomistics 0.0.2

What's Changed

  • fix black formatting by @jan-janssen in https://github.com/pyiron/atomistics/pull/3
  • Merge main by @jan-janssen in https://github.com/pyiron/atomistics/pull/5
  • fix initialization by @jan-janssen in https://github.com/pyiron/atomistics/pull/4
  • Update scipy to 1.11.2 by @jan-janssen in https://github.com/pyiron/atomistics/pull/11
  • Add unit tests by @jan-janssen in https://github.com/pyiron/atomistics/pull/10
  • Merge pull request #10 from pyiron/unit_tests by @jan-janssen in https://github.com/pyiron/atomistics/pull/13
  • Add Phonopy interface by @jan-janssen in https://github.com/pyiron/atomistics/pull/12
  • Rename basis_ref to structure by @jan-janssen in https://github.com/pyiron/atomistics/pull/14

New Contributors

  • @jan-janssen made their first contribution in https://github.com/pyiron/atomistics/pull/3

Full Changelog: https://github.com/pyiron/atomistics/commits/atomistics-0.0.2

- Jupyter Notebook
Published by jan-janssen almost 3 years ago