CHANGELOG.md

Change log

v0.1.18

Bug Fixes 🐛

• FIX: Properly jsanitize fireworks Task by @gpetretto in materialsproject#544
• fix @job annotation (again) by @FabiPi3 in materialsproject#579

Enhancements 🛠

• Add job_dir attribute to Response class to record where a job ran by @janosh in materialsproject#570
• Add type hint for @job and fix for run_locally by @FabiPi3 in materialsproject#578
• Add dynamic option to append_name by @JaGeo in materialsproject#644

Documentation 📖

• Fix JobStore.from_file docstring by @Andrew-S-Rosen in materialsproject#543
• Added logo by @davidwaroquiers in materialsproject#569
• fix firework command bug in doc by @chiang-yuan in materialsproject#589
• Add JFR to readme. by @utf in materialsproject#595

House-Keeping 🧹

• Migrate from pip to uv for CI dependency install by @janosh in materialsproject#574
• Bump ruff and fix errors by @janosh in materialsproject#593

New Contributors

• @FabiPi3 made their first contribution in materialsproject#578
• @chiang-yuan made their first contribution in materialsproject#589

Full Changelog: https://github.com/materialsproject/jobflow/compare/v0.1.17...v0.1.18

v0.1.17

New Features 🎉

• Allow different UID types by @jmmshn in materialsproject#529

Enhancements 🛠

• Optional Flag to help Debugging by @jmmshn in materialsproject#527
• Add JOSS paper to README and docs by @Andrew-S-Rosen in materialsproject#522
• Remove debug print statements in tests + bump GH action versions by @janosh in materialsproject#523

Full Changelog: https://github.com/materialsproject/jobflow/compare/v0.1.16...v0.1.17

v0.1.16

Bug Fixes 🐛

• Explicit warning stacklevels by @janosh in materialsproject#503
• Fix handling of function from standard library by @gpetretto in materialsproject#516

Enhancements 🛠

• Optionally avoid deserialization when resolving references by @gpetretto in materialsproject#512

Documentation 📖

• Add documentation for how to deal with stores beyond MemoryStore by @Andrew-S-Rosen in materialsproject#506
• Fix tutorial bug by @mcgalcode in materialsproject#505
• Fix tutorial link formatting in docs by @ml-evs in materialsproject#504
• Add reference for jobflow-remote by @ml-evs in materialsproject#513

House-Keeping 🧹

• Build docs on every push by @utf in materialsproject#507
• Update deploy.yml by @utf in materialsproject#508

Other Changes

• Auto-update pre-commit hooks by @github-actions in materialsproject#511

New Contributors

• @ml-evs made their first contribution in materialsproject#504

Full Changelog: https://github.com/materialsproject/jobflow/compare/v0.1.15...v0.1.16

v0.1.15

Bug Fixes 🐛

• Fix JobStoreDocument validator by @utf in materialsproject#478
• fix Flow deserialization for hosts by @gpetretto in materialsproject#499

Enhancements 🛠

• Formalizing the JobStore document format as a pydantic model by @hrushikesh-s in materialsproject#424
• Simplify code by using Flow methods __len__ and __getitem__ by @janosh in materialsproject#467
• run_locally() add root_dir: str | Path | None keyword by @janosh in materialsproject#486
• Allow SSHTunnel in job stores by @mjwen in materialsproject#477

Documentation 📖

• JOSS paper by @utf in materialsproject#446
• JOSS Paper: Add missing DOIs by @Andrew-S-Rosen in materialsproject#452
• JOSS Paper: Reduce line-spacing in code blocks by @Andrew-S-Rosen in materialsproject#454
• JOSS Paper update: Add missing year to refs.bib by @Andrew-S-Rosen in materialsproject#458
• JOSS Paper: Remove stray tick mark in "[@montydb]`" by @Andrew-S-Rosen in materialsproject#459
• JOSS Paper: Add another missing year to refs.bib by @Andrew-S-Rosen in materialsproject#461
• Update refs.bib by @xuanxu in materialsproject#462
• JOSS: Add missing , to paper by @Andrew-S-Rosen in materialsproject#479
• JOSS: Add more complete Zenodo reference info by @Andrew-S-Rosen in materialsproject#481
• JOSS: Fix references to include all coauthors and remove "others" by @Andrew-S-Rosen in materialsproject#480
• Add fibonacci example to tutorial by @JaGeo in materialsproject#494

House-Keeping 🧹

• Remove __all__ from all modules by @janosh in materialsproject#442
• Bump minimum Python version to 3.9 by @janosh in materialsproject#455
• Replace deprecated pkg_resources with importlib.metadata.version by @janosh in materialsproject#460
• Match atomate2 ruff config by @janosh in materialsproject#464
• Test error messages by @janosh in materialsproject#465

New Contributors

• @hrushikesh-s made their first contribution in materialsproject#424
• @xuanxu made their first contribution in materialsproject#462

Full Changelog: https://github.com/materialsproject/jobflow/compare/v0.1.14...v0.1.15

v0.1.14

Bug Fixes 🐛

• Add warning when jobflow.yaml is blank or badly formatted by @mcgalcode in materialsproject#415
• Fix issue with data store by @JaGeo in materialsproject#409
• Make ensure_success apply to replace/detour/addition jobs by @mcgalcode in materialsproject#426

Enhancements 🛠

• Add tests for Python 3.11 by @Andrew-S-Rosen in materialsproject#413
• Add support for Pydantic 2 by @Andrew-S-Rosen in materialsproject#440

Documentation 📖

• Link to @jageo's tutorials and fix a broken link by @Andrew-S-Rosen in materialsproject#412
• Update @arosen93 to @Andrew-S-Rosen by @Andrew-S-Rosen in materialsproject#427

Full Changelog: https://github.com/materialsproject/jobflow/compare/v0.1.13...v0.1.14

v0.1.13

Bug Fixes:

• Delete Flow.__deepcopy__ by @janosh in materialsproject#399

Full Changelog: https://github.com/materialsproject/jobflow/compare/v0.1.12...v0.1.13

v0.1.12

New features:

• Add to_mermaid function to convert flow to mermaid syntax by @utf in materialsproject#311
• Allow external references by @gpetretto in materialsproject#392
• Add to_mermaid for all in graph utils by @JaGeo in materialsproject#351
• Propagate tags from fw_spec to metadata by @sivonxay in materialsproject#345
• Allow bson objects as job inputs, e.g. datetime.datetimes by @mcgalcode in materialsproject#375
• Also allow_bson in job serialization by @mcgalcode in materialsproject#376
• Flow + Job magic methods by @janosh in materialsproject#369

Bug fixes:

• Fix ValueError: mutable default for field add_maker is not allowed: use default_factory by @janosh in materialsproject#387
• Fixed nested data storage bug by @jmmshn in materialsproject#293
• Test imports need to be in function by @jmmshn in materialsproject#310
• Fix TypeError when passing name to flow_to_workflow( by @janosh in materialsproject#396
• Fix mermaid with one job (in a flow) by @JaGeo in materialsproject#350
• Fixed JobStore.from_dict_spec so that the original dict_spec is not modified by @davidwaroquiers in materialsproject#331

Enhancements:

• Fix typo in data store docs by @xperrylinn in materialsproject#316
• Fix typo in fireworks docs by @Andrew-S-Rosen in materialsproject#343
• Fix typo in docs by @Andrew-S-Rosen in materialsproject#359
• Fix broken link to FireWorks tutorial by @janosh in materialsproject#319
• Add documentation: Flows, FireWorks, Dynamic Flows, Makers by @Andrew-S-Rosen in materialsproject#338
• Update forum link by @mkhorton in materialsproject#373
• Add copy button to code blocks in docs by @Andrew-S-Rosen in materialsproject#344

v0.1.11

• Enable serialisation of bson.

v0.1.10

• Move project configuration to pyproject.toml.
• Add tutorial on generalized makers (@jmmshn, #268)

v0.1.9

New features

• Delayed updates to config and metadata for dynamic flows. See docstring of Job.update_metadata for more details (@gpetretto, #198)
• Additional stores are now generated on the fly as memory stores if they are not specified in jobflow settings (@davidwaroquiers, #183)

Bug fixes:

• Optimised calls to update_kwargs (@jmmshn, #177)
• "job_uuid" and "job_index" are now indexed fields in additional stores (@jmmshn, #165)
• Fix additional store storing None (@mjwen, #160)

Enhancements:

• Docs refactored.
• Added code of conduct.

v0.1.8

New features:

• New update_metadata function for updating the metadata of jobs and flows.
• New update_config function for updating the config (included manager_config) of jobs and flows.
• New DIRECTORY_FORMAT option in JobflowSettings for controlling the date time format used to create new directories.
• New functions for adding and removing jobs from a flow. The Job.jobs list is no longer mutable (@gpetretto).
• New Job.hosts attribute that stores a list of all host Flows. This captures the nested nature of flows with the outer flow always first in the list (@gpetretto).

Bug fixes:

• OutputReferences are no longer iterable.
• Docstring clarifications (@utf, @mjwen).

v0.1.7

New features:

• Validate subschemas of nested models (@gpetretto, #118).
• downstream_manager_config for controlling config of dynamic jobs (@Andrew-S-Rosen, #121).
• S3Store yaml parsing (@jmmshn, #124).

Bug fixes:

• Fix home path for loading settings (@gpetretto, #119).
• Docs updates (@Andrew-S-Rosen, #111).

v0.1.6

Bug fixes:

• Docs fixes (@arosen).
• Compatibility with maggma>=0.38.1 (#68)
• Fixed missing PyYAML requirement (#67)

v0.1.5

Bug fixes:

• Remove JobConfig.pass_metadata option and instead pass metadata automatically.
• Fix serialization compatibility with the FireWorks workflow manager.

v0.1.4

New features:

• Add append_name option to Job and Flow that allow easy modification of all job names in a flow.
• Add JobConfig.pass_metadata (defaults to True) that can be used to pass job metadata on to dynamically added jobs.

Bug fixes:

• Fireworks manager now adds metadata to FireWork spec. Fixes #21.

v0.1.3

Jobflow now uses pydantic to handle settings. Currently, there is only a single setting JOB_STORE which controls the default store used by run_locally and the fireworks manager. You can update the default store by writing a ~/.jobflow.yaml settings file. See the API documentation for more details.

v0.1.2

New features:

• ensure_success option added to run_locally.
• Better graph visualisation.
• Updating the name of a job from a maker now propagates the name change to the maker.
• Job.update_maker_kwargs with nested=True now applies the updates to makers in the kwargs or args of the job.

v0.1.1

Docs updates.

v0.1.0

Major changes:

• Schema class removed. Any pydantic model can now be an output schema.

Enhancements:

• JobStore.get_output now resolves references in the output of other jobs.
• JobStore.get_output: which now supports specifying a specific job index.
• Better support for circular and missing references in JobStore.get_output and OutputReference.resolve.
• Update dependencies to use latest jsanitize features.

Bug fixes:

• Fixed issue with references in flow of flows (@davidwaroquiers, #18).
• Makes now allows non-default parameters (fixes: #13).
• Fix reference cache with multiple indexes.

v0.0.2

Testing automated releases.

v0.0.1

Initial release containing:

• Job, Flow, Maker, and JobStore API.
• Tools for running Flows locally.
• Fireworks integration.