v0.84.2rc4

What's Changed

• add dielectric + optical absorption coeff to CalculationOutput model by @tsmathis in #1070
• make sure hubbards fields get added to entries for mats doc by @tsmathis in #1072

Full Changelog: v0.84.2rc3...v0.84.2rc4

v0.84.2rc3

What's Changed

• Automated dependency upgrades by @tschaume in #1061
• Bump peaceiris/actions-gh-pages from 3.9.0 to 4.0.0 by @dependabot in #981
• Bump werkzeug from 3.0.1 to 3.0.3 in /emmet-builders/requirements by @dependabot in #1006
• Bump the pip group across 4 directories with 16 updates by @dependabot in #1063
• Automated dependency upgrades by @tschaume in #1064
• Automated dependency upgrades by @tschaume in #1066
• Automated dependency upgrades by @tschaume in #1067
• incorrect type hint for run_id in builder_meta by @tsmathis in #1068

Full Changelog: v0.84.2rc2...v0.84.2rc3

v0.84.2rc2

What's Changed

• Bump zipp from 3.10.0 to 3.19.1 in /docs by @dependabot in #1049
• Defect by @jmmshn in #1056
• task validation test fix by @tsmathis in #1058
• Mypy directives and type hinting for [Core, Builders, API] by @tsmathis in #1057
• Automated dependency upgrades by @tschaume in #1059

Full Changelog: v0.84.2rc...v0.84.2rc2

v0.84.2rc

What's Changed

• Change pull_request to run_id in builder_meta by @tsmathis in #1041
• Automated dependency upgrades by @tschaume in #1043
• conditional check for existence of taskdoc.input.parameters in MaterialsDoc by @tsmathis in #1047
• MaterialsDoc - add early check for validity of tasks for better error reporting by @tsmathis in #1048

Full Changelog: v0.84.1...v0.84.2rc

v0.84.1

What's Changed

• Standardize TaskDoc input fields by @esoteric-ephemera in #1040
• Bump urllib3 from 1.26.18 to 1.26.19 in /emmet-cli by @dependabot in #1039

Full Changelog: v0.84.0...v0.84.1

v0.84.0

What's Changed

• Automated dependency upgrades by @tschaume in #1034
• Bump codecov/codecov-action from 4.4.1 to 4.5.0 by @dependabot in #1037
• Automated dependency upgrades by @tschaume in #1036
• Update validation doc to use TaskDoc + add nelements and symmetry_number as fields in document model by @tsmathis in #1026
• Add validator to address VASP change by @mkhorton in #1030
• Ensure run, calc, and task types are always refreshed in TaskDoc by @esoteric-ephemera in #1033

Full Changelog: v0.83.9...v0.84.0

v0.83.9

Version 0.83.9

Commits

• [9abd7a4] Automated dependency upgrades (#1032)
• [c66f2f1] upgrade dependencies for deployment
• [5144d73] Automated dependency upgrades (#1029)
• [fa33118] Update setup.py
• [b68abd6] upgrade dependencies for deployment
• [06b58ca] Automated dependency upgrades (#1025)
• [63914ff] Bump codecov/codecov-action from 3.1.1 to 4.4.1
• [78e6e68] Bump conda-incubator/setup-miniconda from 2 to 3
• [d4c3fe3] Update testing.yml
• [c362390] Automated dependency upgrades (#1024)
• [8d9800c] revert chgnet pin
• [18e44be] Update upgrade-dependencies.yml
• [a6799b5] Update upgrade-dependencies.yml
• [7525fe0] Update upgrade-dependencies.yml
• [2039909] Update upgrade-dependencies.yml
• [5286ac1] pin chgnet
• [fc186a5] openff dependencies
• [7517ae0] Automated dependency upgrades (#1023)
• [7dbf803] add solvation-analysis and MDAnalysis dependencies
• [ccd638f] upgrade dependencies for deployment
• [9d5ba64] Automated dependency upgrades (#1017)
• [d2e15d4] Updated CHANGELOG.md
• [ad45cfa] make ml dependencies optional
• [51bcc82] upgrade dependencies for deployment
• [b8cf897] Updated CHANGELOG.md
• [0eeb5fc] add MANIFEST.in w/ explicit path to mp_potcar_stats.json.gz for packaging
• [a82f949] roll back emmet-builders dependence
• [d276126] linting
• [1d6ef67] ensure that orig_inputs is not serialized to a Potcar object
• [54d20a0] fix type in potcar lib; ensure that orig_inputs cannot contain potcar
• [292e2f7] upgrade dependencies for deployment
• [a3b393a] bump python-3.1013.10
• [c25cc1c] upgrade dependencies for deployment
• [ee084c2] Automated dependency upgrades (#1012)
• [b9e2c92] bump python-3.1013.9
• [f3ce706] Updated CHANGELOG.md
• [ec4d0b5] Merge pull request #971 from esoteric-ephemera/taskdoc
• [f717131] cleanup mac sed edited docs
• [5918618] kludge ci workflow dependency to pin pymatgen version
• [2e27989] add batch_id to tasks, mark certain glue code for removal pending db update
• [7ab775f] pymatgen dependency change
• [292c5d3] decrease pymatgen version because of breaking change; awaiting release
• [084fe61] revert cli changes, move to separate pr
• [67b611c] Merge branch 'materialsproject:main' into taskdoc
• [d9d7d21] upgrade dependencies for deployment
• [939508c] Updated CHANGELOG.md
• [2301701] add default long description when building emmet-core in container context
• [2b52bc9] upgrade dependencies for deployment
• [383a2ed] Updated CHANGELOG.md
• [c3e74a3] change default to None for forces and stress to prevent Pydantic validation errors on older calculations that did not calculate those fields
• [39be2f6] upgrade dependencies for deployment
• [3cf0d2b] Automated dependency upgrades (#1009)
• [3a6d25e] Merge branch 'materialsproject:main' into taskdoc
• [47c7ed8] Automated dependency upgrades (#1002)
• [260dff0] upgrade dependencies for deployment
• [5b5ca7d] move undeform_structure function to core utils (#999)
• [2932ae8] upgrade dependencies for deployment
• [643ed8b] Automated dependency upgrades (#1000)
• [1ea8937] Updated CHANGELOG.md
• [c5a9f12] Automated dependency upgrades (#998)
• [7615652] Updated CHANGELOG.md
• [9381cc2] Add sorting back to summary (#997)
• [498a968] upgrade dependencies for deployment
• [e6749c4] upgrade dependencies for deployment
• [3a9a0f7] Updated CHANGELOG.md
• [1af52bc] Merge pull request #984 from orionarcher/only_schemas
• [7c582b4] upgrade dependencies for deployment
• [579f981] Automated dependency upgrades (#993)
• [cd9a5f7] Merge branch 'materialsproject:main' into taskdoc
• [13b52d5] linting
• [9b850c0] remove atomate dependence in emmet-cli
• [4743970] Automated dependency upgrades (#991)
• [13dc5e0] upgrade dependencies for deployment
• [75e83e2] linting
• [ca4011a] first pass removing atomate dependence for VaspCalcDb
• [69b687e] Add test for CalcOutput.from_directory.
• [b9eb651] In MoleculeSpec replace formal_charge with charge_scaling
• [b30b9e7] Fix mypy errors.
• [5e7ecf5] Improve documentation and change some variable names.
• [d550860] bump python-3.1013.8
• [e6307bc] upgrade dependencies for deployment
• [85d5e74] Automated dependency upgrades (#985)
• [9de67ab] upgrade dependencies for deployment
• [4ba4f1d] Linting
• [9c9dee9] Merge branch 'refs/heads/main' into only_schemas
• [891b067] Check that dcd exists before loading.
• [7902b9c] Create HexBytes type for serializing blobs and make interchange and traj_blob HexBytes.
• [59580e5] Remove import from atomate2
• [a7ffcdd] Move openmm schema to openmm/tasks.py in classical_md directory.
• [5b49c2a] Move classical md schema to tasks.py in classical_md directory. Add import to init.py to keep imports the same.
• [b0915f3] Merge branch 'materialsproject:main' into taskdoc
• [463c1a2] upgrade dependencies for deployment
• [ec8fd58] Automated dependency upgrades (#983)
• [ff70db0] bump to python-3.1013.7
• [c78d417] update dependencies for emmet-core (ubuntu-latest/py3.9)
• [c9084a7] update dependencies for emmet-core (ubuntu-latest/py3.11)
• [b4f7ab9] update dependencies for emmet-core (ubuntu-latest/py3.10)
• [29b4f8c] update dependencies for emmet-builders (ubuntu-latest/py3.9)
• [60d490c] update dependencies for emmet-builders (ubuntu-latest/py3.11)
• [135d547] update dependencies for emmet-builders (ubuntu-latest/py3.10)
• [cbfafd2] update dependencies for emmet-api (ubuntu-latest/py3.9)
• [3619058] update dependencies for emmet-api (ubuntu-latest/py3.11)
• [8bbc3af] update dependencies for emmet-api (ubuntu-latest/py3.10)
• [8b10164] Bump urllib3 from 1.26.5 to 1.26.18 in /emmet-cli
• [f16ba2d] upgrade dependencies for deployment
• [a48cd81] bump to python-3.1013.2
• [6ce6c62] optional datadog
• [1ec72fe] upgrade dependencies for deployment
• [505799e] Automated dependency upgrades (#978)
• [c644899] Refactor test to dump transformations.json to tmpdir
• [8245ad2] timezone.UTC --> timezone.utc
• [90183de] Make sure datetime fix for deprecated utcnow works with older python
• [24eeb15] linting
• [d6ca6b0] continue adding missing links between TaskDoc and TaskDocument
• [3bd8516] Updated CHANGELOG.md
• [98debc2] Revive ValueEnum.as_dict method (#974)
• [6e3aa48] continue refactor
• [78a0ecd] upgrade dependencies for deployment
• [09c1d6d] Automated dependency upgrades (#969)
• [0f99c88] linting
• [242a4b0] Merge branch 'materialsproject:main' into taskdoc
• [43c9801] Updated CHANGELOG.md
• [b826ea3] Add schema for atomate2 classical_md workflows (#975)
• [11dec3c] upgrade dependencies for deployment
• [dffb92c] Ignore type errors
• [59c12c0] Adding the Task Document and Calculation schema for the classical_md atomate2 workflows.
• [bb17c5e] Updated CHANGELOG.md
• [5cc66a2] Merge pull request #973 from materialsproject/matminer-upgrade
• [0903b4c] bump matminer
• [b0aa7d2] Merge branch 'materialsproject:main' into taskdoc
• [c415aed] Updated CHANGELOG.md
• [93353a9] Fix potcar checking (#972)
• [560e8fa] upgrade dependencies for deployment
• [52bf6f3] revert potcar checks, move to separate PR
• [a9a6622] fix materials docs / build
• [fb666ca] Updated CHANGELOG.md
• [98b75bf] Changes for tackling the LevelOfTheory errors (#970)
• [a49c457] Add non-strict option for potcar summary stats generation
• [1919271] fix typing of task_names
• [9a5cc3f] fix typing in BaseCalculationModel
• [1249f25] linting
• [593a372] Merge branch 'main' into taskdoc
• [7cd9b9c] Refactor to use only TaskDoc and not TaskDocument, many other small changes
• [d666127] Updated CHANGELOG.md
• [cf9f606] replace check for potcar hash with check for potcar summary stats (#966)
• [d334889] upgrade dependencies for deployment
• [c5f9583] upgrade dependencies for deployment
• [fb713f3] Automated dependency upgrades (#961)
• [183d74c] upgrade dependencies for deployment
• [876cfc4] upgrade dependencies for deployment
• [6d88742] Fix hydrogen element injection in anonymous formula queries (#957)
• [0bd524c] bump python image 3.1010.24
• [8e59160] upgrade dependencies for deployment
• [58eb77d] Automated dependency upgrades (#956)
• [350f56e] Updated CHANGELOG.md
• [0e9cc5c] Fix docs wflow python version (#948)
• [75140cd] Fix blessed calcs projection (#947)
• [3e99348] Add magnetic_moments to InputDoc (#945)
• [abb8b2f] Provenance created_at fix (#946)
• [aa9d938] upgrade dependencies for deployment
• [6614352] Automated dependency upgrades (#943)
• [7735bb1] Fix JSON serialiation of ValueEnums (#944)
• [5fe2f18] upgrade dependencies for deployment
• [31b95e3] stick with matplotlib 3.8.2 for now
• [479baae] upgrade dependencies for deployment
• [ed63b5d] Automated dependency upgrades (#942)
• [36fdfff] Temp removal of mol endpoints except legacy and summary (#941)
• [424841e] Fixed TaskDoc for vasp_ml MD calculations. (#939)
• [51892d8] stick with matplotlib 3.8.2 for now
• [ab32881] upgrade dependencies for deployment
• [0e4ac4f] Automated dependency upgrades (#940)
• [e9689db] added store_onsite_density_matrices option issue atomate2 #671 (#925)
• [2fa80de] Correct typing of TaskDoc.transformations field (#937)
• [d0276a1] upgrade dependencies for deployment
• [9e5fc36] upgrade dependencies for deployment
• [238b409] Automated dependency upgrades (#938)
• [d8d6941] upgrade dependencies for deployment
• [6853ed2] Small key endpoint related bug fixes (#936)
• [413bb5c] Remove single ID endpoints (#935)
• [666433f] upgrade dependencies for deployment
• [a523cb2] Automated dependency upgrades (#934)
• [646026f] upgrade dependencies for deployment
• [314be5c] bump python image 3.1010.22
• [46e4b05] upgrade dependencies for deployment
• [0bd8369] Automated dependency upgrades (#931)
• [4cf5947] api: force use of emmet-core rc version
• [07eb50d] rm ddtrace pin
• [e9950a6] Dep emmet-core[all] -> emmer-core
• [17b48ab] Resolving Issues #929 and #930 (#932)
• [c54c6a9] Fix structure group datetime handler...

v0.83.8

What's Changed

• make ml dependencies optional for emmet-builders by @tsmathis in #1022

Full Changelog: v0.83.7...v0.83.8

v0.83.7

What's Changed

• Automated dependency upgrades by @tschaume in #1000
• move undeform_structure function to core utils by @tsmathis in #999
• Automated dependency upgrades by @tschaume in #1002
• Automated dependency upgrades by @tschaume in #1009
• Change default values in document model for TaskDocument.output.stress/forces by @tsmathis in #1011
• add default long description text for emmet-core by @tsmathis in #1013
• TaskDoc refactor by @esoteric-ephemera in #971
• Automated dependency upgrades by @tschaume in #1012
• Refactor Taskdoc.orig_inputs.potcar and bug fix by @esoteric-ephemera in #1018
• setup.py fixes to include mp_potcar_stats in emmet-builders package by @tsmathis in #1019

Full Changelog: v0.83.1...v0.83.7

v0.83.6rc3

What's Changed

• TaskDoc refactor by @esoteric-ephemera in #971

Full Changelog: v0.83.6rc2...v0.83.6rc3