pyiron_base 0.9.4

What's Changed

• calculate() function: Fix backwards compatibility by @jan-janssen in #1492
• Add convergence_check() to calculate function by @jan-janssen in #1493

Full Changelog: pyiron_base-0.9.3...pyiron_base-0.9.4

pyiron_base 0.9.3

What's Changed

• Update h5io_browser to 0.0.15 by @jan-janssen in #1488
• Sqlalchemy update to 2.0.31 by @jan-janssen in #1489
• Update pyiron_snippets to 0.1.2 by @jan-janssen in #1490
• Update pyfileindex to 0.0.25 by @jan-janssen in #1491

Full Changelog: pyiron_base-0.9.2...pyiron_base-0.9.3

pyiron_base 0.9.2

What's Changed

• Remove job._calculate_successor() and job.._calculate_predecessor() by @jan-janssen in #1473
• Reorder return values from handle_failed_job by @pmrv in #1474
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #1475
• Add get_input_file_dict() in GenericJob by @jan-janssen in #1472
• Add raise_runtimeerror_for_failed_job() function by @jan-janssen in #1478
• Separate execute_subprocess() function by @jan-janssen in #1476
• Bump pint from 0.23 to 0.24 - requires Python >=3.10 by @dependabot in #1471
• ScriptJob: Replace write_input() with get_input_file_dict() by @jan-janssen in #1479
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #1482
• Fix mybinder environment by @jan-janssen in #1486
• Scriptjob implement calculate() function by @jan-janssen in #1480
• Executable: Set environment variables for subprocess by @jan-janssen in #1485
• [patch] restore forbidding duplicate imports by @samwaseda in #1453
• Docs: Add explanation about pyiron environment variables by @jan-janssen in #1487
• Introduce calculate() function by @jan-janssen in #1477

Full Changelog: pyiron_base-0.9.1...pyiron_base-0.9.2

pyiron_base 0.9.1

What's Changed

• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #1467
• Fix typo in HDF5Content recursive loading by @pmrv in #1468
• Unlock when calling from_hdf for DataContainer by @raynol-dsouza in #1416
• HDF5 interface: Convert h5io datatypes to nodes by @jan-janssen in #1469
• Update the h5io interface by @jan-janssen in #1470

Full Changelog: pyiron_base-0.9.0...pyiron_base-0.9.1

pyiron_base 0.9.0

What's Changed

• Update just the deloy action by @jan-janssen in #1430
• add ruff linter by @jan-janssen in #1432
• Merge main by @jan-janssen in #1436
• Add doc by @samwaseda in #1435
• Bump monty from 2024.4.17 to 2024.5.15 by @dependabot in #1439
• Force user to use bool for delete_existing_job by @samwaseda in #1437
• Bump pympipool from 0.8.2 to 0.8.3 by @dependabot in #1438
• Combine import export example notebooks by @samwaseda in #1443
• Fixes for the pack() and unpack() method by @jan-janssen in #1401
• project move for cli by @XzzX in #1442
• copy function for cli by @XzzX in #1441
• Replace copy_tree from distutils by copytree from shutil because dist… by @samwaseda in #1448
• Bump monty from 2024.5.15 to 2024.5.24 by @dependabot in #1450
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #1451
• [minor] update docstring for TemplateJob by @samwaseda in #1452
• [minor] refactor super minor things by @samwaseda in #1449
• [patch] Use Singleton from pyiron_snippets by @liamhuber in #1454
• Bump pympipool from 0.8.3 to 0.8.4 by @dependabot in #1459
• [minor] Add to_hdf to the example in doc by @samwaseda in #1461
• Fix stacked pull requests by @jan-janssen in #1463
• [minor] Add docstring in template job by @samwaseda in #1464
• [minor] remove the backwards compatibility redirects by @liamhuber in #1466
• [patch] Use ImportAlarm from pyiron_snippets by @liamhuber in #1455
• [patch] replace logger with snippets version by @liamhuber in #1465
• Bump pyiron-snippets from 0.1.0 to 0.1.1 by @dependabot in #1460
• [patch] use retry from pyiron_snippets by @liamhuber in #1456
• [patch] use deprecate from pyiron_snippets by @liamhuber in #1457

New Contributors

• @pre-commit-ci made their first contribution in #1451

Full Changelog: pyiron_base-0.8.4...pyiron_base-0.9.0

pyiron_base 0.8.4

What's Changed

• Switch from Sphinx to Jupyterbook by @jan-janssen in #1420
• Fix readme in project toml by @jan-janssen in #1421
• Add documentation links in README by @jan-janssen in #1422
• Bump sqlalchemy from 2.0.29 to 2.0.30 by @dependabot in #1425
• Add Edit button to documentation by @jan-janssen in #1426
• Fix mybinder by @jan-janssen in #1428
• Bump tqdm from 4.66.2 to 4.66.4 by @dependabot in #1424
• Bump jinja2 from 3.1.3 to 3.1.4 by @dependabot in #1423

Full Changelog: pyiron_base-0.8.3...pyiron_base-0.8.4

pyiron_base 0.8.3

What's Changed

• Update pympipool to 0.8.0 by @jan-janssen in #1412
• Bump pysqa from 0.1.18 to 0.1.19 by @dependabot in #1413
• Bump traitlets from 5.14.2 to 5.14.3 by @dependabot in #1415
• Bump monty from 2024.3.31 to 2024.4.17 by @dependabot in #1414
• Bump pympipool from 0.8.0 to 0.8.1 by @dependabot in #1418
• Modify GenericError to use the working_directory rather than the job by @jan-janssen in #1417

Full Changelog: pyiron_base-0.8.2...pyiron_base-0.8.3

pyiron_base 0.8.2

What's Changed

• Update Notebooks to Python 3.12 by @jan-janssen in #1408
• Set upper limit for Python version by @jan-janssen in #1409
• Bump h5py from 3.10.0 to 3.11.0 by @dependabot in #1410
• Use _ensure_str_array_size in FlattenedStorage.extend by @pmrv in #1411
• GenericJob: extend the compress() function by @jan-janssen in #1400

Full Changelog: pyiron_base-0.8.1...pyiron_base-0.8.2

pyiron_base 0.8.1

What's Changed

• GenericJob: Fix restart file list by @jan-janssen in #1399
• Extend conda interface: store conda environments in project by @jan-janssen in #1372
• Bump monty from 2024.2.26 to 2024.3.31 by @dependabot in #1403
• Bump gitpython from 3.1.42 to 3.1.43 by @dependabot in #1404
• Update pandas to 2.2.2 by @jan-janssen in #1406

Full Changelog: pyiron_base-0.8.0...pyiron_base-0.8.1

pyiron_base 0.8.0

What's Changed

• Database: Extend job_name and project_path to 255 characters by @jan-janssen in #1396
• Datamining: Use to_dict() and from_dict() by @jan-janssen in #1379
• ExecutableContainerJob: store command line output in job.output by @jan-janssen in #1373
• Executable: Switch from HasHDF to HasDict by @jan-janssen in #1377
• PythonFunctionContainerJob and ExecutableContainerJob: Use to_dict() and from_dict() by @jan-janssen in #1378
• job.server: remove to_hdf() and from_hdf() by @jan-janssen in #1380
• ScriptJob: from to_hdf() and from_hdf() by @jan-janssen in #1381

Full Changelog: pyiron_base-0.7.12...pyiron_base-0.8.0