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Releases: materialsproject/emmet

v0.83.6rc3

21 May 23:03
@tsmathis tsmathis
v0.83.6rc3
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v0.83.6rc3

What's Changed

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

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esoteric-ephemera
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v0.83.6rc2

13 May 22:05
@tsmathis tsmathis
v0.83.6rc2
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v0.83.6rc2

What's Changed

  • add default long description text for emmet-core by @tsmathis in #1013

Full Changelog: v0.83.6rc...v0.83.6rc2

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tsmathis
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v0.83.6rc

09 May 00:30
@tsmathis tsmathis
v0.83.6rc
c3e74a3
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v0.83.6rc

Small fixes to TaskDocument schema for Pydantic validation

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v0.83.6

02 May 21:38
@munrojm munrojm
v0.83.6
c5a9f12
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v0.83.6

Version 0.83.6

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v0.83.5

02 May 21:38
@munrojm munrojm
v0.83.5
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v0.83.5

Version 0.83.5

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v0.83.4

02 May 21:38
@munrojm munrojm
v0.83.4
c5a9f12
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v0.83.4

Version 0.83.4

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v0.83.3

02 May 21:38
@munrojm munrojm
v0.83.3
c5a9f12
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v0.83.3

Version 0.83.3

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v0.83.2

02 May 21:37
@munrojm munrojm
v0.83.2
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v0.83.2

Version 0.83.2

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v0.83.1

02 May 21:36
@munrojm munrojm
v0.83.1
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v0.83.1

Version 0.83.1

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v0.83.0

30 Apr 20:50
@munrojm munrojm
v0.83.0
9381cc2
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v0.83.0

Version 0.83.0

Commits

  • [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)
  • [4743970] Automated dependency upgrades (#991)
  • [13dc5e0] upgrade dependencies for deployment
  • [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.
  • [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)
  • [3bd8516] Updated CHANGELOG.md
  • [98debc2] Revive ValueEnum.as_dict method (#974)
  • [78a0ecd] upgrade dependencies for deployment
  • [09c1d6d] Automated dependency upgrades (#969)
  • [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
  • [c415aed] Updated CHANGELOG.md
  • [93353a9] Fix potcar checking (#972)
  • [560e8fa] upgrade dependencies for deployment
  • [fb666ca] Updated CHANGELOG.md
  • [98b75bf] Changes for tackling the LevelOfTheory errors (#970)
  • [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
  • [8bcbadd] upgrade dependencies for deployment
  • [8142a6a] upgrade dependencies for deployment
  • [264f03e] Linting
  • [8060ddf] Fix datetime BSON serialization
  • [835e723] upgrade dependencies for deployment
  • [d7c8036] Allow ULID for MPIDS (#928)
  • [4372799] upgrade dependencies for deployment
  • [35b1d42] bump python image 3.1010.21
  • [83530f9] Automated dependency upgrades (#927)
  • [973b6a0] upgrade dependencies for deployment
  • [987eb4b] upgrade dependencies for deployment
  • [8d8beb6] Automated dependency upgrades (#923)
  • [8bfc343] Merge pull request #924 from materialsproject/ml-doc-pydantic-schema-compliance
  • [c2b572d] update doc str
  • [8b77f16] switch 'name' to 'model' for clarity
  • [4413863] don't forget to update the builder too...
  • [4369778] remove 'model_' from field names to prevent clash with pydantic's protected 'model_' namespace
  • [fdbd3a4] upgrade dependencies for deployment
  • [e189619] Minor patch to electrode (#922)
  • [aff719d] upgrade dependencies for deployment
  • [386875d] Linting
  • [513c4e2] Tweaks in TaskDoc.From_directory for handling chem directories coming from automata and also from manual qchem calculations (#913)
  • [dc07696] Linting
  • [87355cb] Fix parameterized test skipping
  • [fad6b96] More skip fixes
  • [5531ae8] Merge branch 'main' of https://github.com/materialsproject/emmet
  • [6dfe0fe] Fix ml skil
  • [af7d707] upgrade dependencies for deployment
  • [f1fa303] Automated dependency upgrades (#921)
  • [647afe4] Re-order test skips
  • [eaa9657] Merge branch 'main' of github.com:materialsproject/emmet
  • [bb8fe7d] Add field projection to blessed tasks
  • [28747b5] upgrade dependencies for deployment
  • [7235390] upgrade dependencies for deployment
  • [ae4b68b] Automated dependency upgrades (#920)
  • [fefaf84] Add last updated query to tasks endpoint
  • [6818073] Add last updated query
  • [cc34208] Fix blessed entries query op
  • [bd8fc67] upgrade dependencies for deployment
  • [7af21f7] Automated dependency upgrades (#915)
  • [72d0489] Merge pull request #916 from materialsproject/fix-matcalc-module-rename
  • [8a6be89] fix typos
  • [079c0b0] fix matcalc.util -> utils rename in v0.0.4
  • [adc2093] bump GitHub Actions checkout and setup-python version
  • [cf58db5] upgrade dependencies for deployment
  • [cd00fee] upgrade dependencies for deployment
  • [6f05d81] upgrade dependencies for deployment
  • [78c9dd5] Automated dependency upgrades (#912)
  • [c1bf76a] upgrade dependencies for deployment
  • [6ae1944] [WIP] PR: Construction of a QChem TaskDoc which can eventually replace the atomate(1) drones.py functionality (#811)
  • [e5d359b] upgrade dependencies for deployment
  • [c3555a9] upgrade dependencies for deployment
  • [7d7d03e] Automated dependency upgrades (#911)
  • [fda30fa] upgrade dependencies for deployment
  • [0505873] Automated dependency upgrades (#908)
  • [eee8240] Small speed related changes (#910)
  • [2e2ae4d] Transition wildcard chemsys queries to comp reduced (#909)
  • [a1334ad] upgrade dependencies for deployment
  • [10b69f4] upgrade dependencies for deployment
  • [df1ebcc] upgrade dependencies for deployment
  • [66a49a1] Fix summary hint scheme for excluding elements (#906)
  • [3b5815e] upgrade dependencies for deployment
  • [5eb92fd] Automated dependency upgrades (#904)
  • [6472cfd] Ensure RunType enum variants are case insensitive (#905)
  • [4921561] upgrade dependencies for deployment
  • [c0594ab] upgrade dependencies for deployment
  • [732ffad] upgrade dependencies for deployment
  • [dd4eab7] increase timeout to finish startup w less cpu
  • [04bb41e] upgrade dependencies for deployment
  • [dca555c] Improve trajectory handling for MD (#886)
  • [728e858] Handle data license (#903)
  • [0318745] upgrade dependencies for deployment
  • [51dc3e3] Automated dependency upgrades (#900)
  • [6322d74] Remove all sort parameters (#902)
  • [a1f4d16] bump python image 3.1010.19
  • [10abff3] upgrade dependencies for deployment
  • [1852752] upgrade dependencies for deployment
  • [a0a5acd] Fix hint scheme bug (#899)
  • [bf8a4ef] upgrade dependencies for deployment
  • [9ee219d] Automated dependency upgrades (#898)
  • [1deda23] upgrade dependencies for deployment
  • [0b02394] Fix elasticity endpoint key (#896)
  • [70094f3] Fix has props and composition in hint (#895)
  • [9c78dd7] upg...
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