Releases: materialsproject/emmet
Releases · materialsproject/emmet
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
ValueEnum
s (#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
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
v0.83.6rc2
What's Changed
Full Changelog: v0.83.6rc...v0.83.6rc2