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Releases: materialsproject/emmet

v0.78.1

01 Mar 00:51
@munrojm munrojm
v0.78.1
75140cd
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v0.78.1

Version 0.78.1

Commits

  • [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] upgrade dependencies for deployment
  • [eaf0fc6] Fix summary timeouts (#894)
  • [ba01dff] Add new POTCAR validation to VASP validation plus tests (#892)
  • [39edc68] Merge pull request #893 from materialsproject/fix-ml-doc
  • [0758342] fix units in MLDoc doc str for elasticity props: GPa -> eV/Angstrom^3
  • [4fa3828] fix MLDoc broken schema matcalc.PhononCalc breaking change
  • [79f191f] fix typo
  • [f4d3132] upgrade dependencies for deployment
  • [5fe81af] bump python image 3.1010.17
  • [3d36333] Automated dependency upgrades (#888)
  • [c08d2b6] Merge pull request #891 from materialsproject/cli_backup_expansion
  • [ea2f21b] remove forgotten test call to launcher_finder from survey
  • [b160381] add conditional checks so that quarantined launchers aren't listed for re-org or backup
  • [051517c] formatting
  • [8d80b90] stupid ; typo
  • [3ffc9aa] add check for --tar without --clean
  • [982426d] Change 'Invocation' -> 'Usage' to be consistent with other cli help strings
  • [e60c759] fix datetime string formatting for survey output file
  • [79fd94b] actually remove the .sh version of launcher_finder
  • [5a2e240] remove .sh from launcher_finder (looks cleaner)
  • [beb5051] add help flag for launcher finder
  • [19e7887] add output file flag for launcher finder, allow launcher finder to just report to stdout if no output file provided
  • [037acd2] fix returncodes typo
  • [e37d469] add exhaustive flag to backup check to allow switching between checking individual launchers in the archive or checking the archive as single unit
  • [eacca97] check to make sure user has parallel installed for survey
  • [03ef8bf] add new cli survey option -> uses launcher_finder script to search for block launchers that have vasprun files
  • [04b3586] modify logic for verifying local vs hpss archive -> no hard fails if verification fails and only marks launchers that pass hpss verification for cleaning
  • [ae58541] rm already_in_hpss logic flag
  • [51b5a26] Fix description typo
  • [d8052b0] Replace source and lint
  • [06bb15f] Linting
  • [8b15e00] Fix type hint
  • [823f4e7] Fix emmet-api tests
  • [f0c1a35] Linting
  • [fe17be3] Temp skip decoding in task doc
  • [6fd4753] Linting
  • [d72dccc] Temp skip robocrys tests
  • [e9149d2] fix custodian import (#884)
  • [d104c8d] Linting
  • [0e1223b] Automated dependency upgrades (#887)
  • [da735d3] Add custodian to reqs
  • [4adefc0] upgrade dependencies for deployment
  • [b295a8e] include launcher_finder script in setup.py
  • [694c584] add launcher_finder script
  • [1535d50] first steps for tar-ing block launchers after cleaning
  • [d156c41] Fix materials hint scheme
  • [2ab9412] Merge pull request #869 from materialsproject/add-run-ddec6-option-to-calc-from-vasp-files
  • [a659489] add DDEC6 link to sourceforge.net/projects/ddec
  • [e7c61e2] allow run_ddec6: str to pass custom path to DDEC6 atomic densities directory
  • [bc2f687] Fix atomate2 issues (#883)
  • [be40a1f] Fix corrected entries builder
  • [46486b0] upgrade dependencies for deployment
  • [098aeef] Add elastiticy queries to summary
  • [dfbe1ca] Don't validate elasticity
  • [5953f55] upgrade dependencies for deployment
  • [6066599] Merge branch 'main' of github.com:materialsproject/emmet
  • [e689261] Revert materials hint scheme
  • [97ab2f8] upgrade dependencies for deployment
  • [0ec549d] Update hint schemes and has_props query
  • [847c891] Fix has_props in summary doc
  • [4c448c4] Update summary model has_props
  • [bd1c82b] Update hint scheme and has_props
  • [1264493] upgrade dependencies for deployment
  • [8bf7303] Change alloy collection name and bump reqs
  • [08f1438] upgrade dependencies for deployment
  • [55baa0e] upgrade dependencies for deployment
  • [13b8049] Linting
  • [8a5d7f9] Fix elasticity db in API
  • [d42271f] upgrade dependencies for deployment
  • [3fe057d] upgrade dependencies for deployment
  • [6057d3a] Automated dependency upgrades ...
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v0.78.0

29 Feb 21:23
@munrojm munrojm
v0.78.0
75140cd
This commit was created on GitHub.com and signed with GitHub’s verified signature.
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v0.78.0

What's Changed

New Contributors

Full Changelog: v0.77.1...v0.78.0

Contributors

tschaume, davidwaroquiers, and 5 other contributors
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v0.78.0rc4

16 Feb 22:55
@munrojm munrojm
v0.78.0rc4
36fdfff
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v0.78.0rc4

Temporary removal of some molecules endpoints

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v0.78.0rc3

14 Feb 01:19
@munrojm munrojm
v0.78.0rc3
6853ed2
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v0.78.0rc3

Small fixes to phase diagram endpoint

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v0.78.0rc2

13 Feb 23:32
@munrojm munrojm
v0.78.0rc2
413bb5c
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v0.78.0rc2

Removal of single key endpoints

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v0.78.0rc1

08 Feb 21:49
@munrojm munrojm
v0.78.0rc1
e9950a6
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v0.78.0rc1

Release candidate with slimmer API dependencies

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v0.77.1

07 Feb 01:16
@munrojm munrojm
v0.77.1
17b48ab
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v0.77.1

Version 0.77.1

Commits

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v0.77.0

23 Jan 21:47
@munrojm munrojm
v0.77.0
d7c8036
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v0.77.0

Version 0.77.0

Commits

  • [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
Assets 2
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v0.76.2

15 Jan 08:21
@munrojm munrojm
v0.76.2
e189619
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v0.76.2

Version 0.76.2

Commits

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v0.76.1

11 Jan 00:58
@munrojm munrojm
v0.76.1
e189619
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v0.76.1

Version 0.76.1

Commits

  • [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] upgrade dependencies for deployment
  • [eaf0fc6] Fix summary timeouts (#894)
  • [ba01dff] Add new POTCAR validation to VASP validation plus tests (#892)
  • [39edc68] Merge pull request #893 from materialsproject/fix-ml-doc
  • [0758342] fix units in MLDoc doc str for elasticity props: GPa -> eV/Angstrom^3
  • [4fa3828] fix MLDoc broken schema matcalc.PhononCalc breaking change
  • [79f191f] fix typo
  • [f4d3132] upgrade dependencies for deployment
  • [5fe81af] bump python image 3.1010.17
  • [3d36333] Automated dependency upgrades (#888)
  • [c08d2b6] Merge pull request #891 from materialsproject/cli_backup_expansion
  • [ea2f21b] remove forgotten test call to launcher_finder from survey
  • [b160381] add conditional checks so that quarantined launchers aren't listed for re-org or backup
  • [051517c] formatting
  • [8d80b90] stupid ; typo
  • [3ffc9aa] add check for --tar without --clean
  • [982426d] Change 'Invocation' -> 'Usage' to be consistent with other cli help strings
  • [e60c759] fix datetime string formatting for survey output file
  • [79fd94b] actually remove the .sh version of launcher_finder
  • [5a2e240] remove .sh from launcher_finder (looks cleaner)
  • [beb5051] add help flag for launcher finder
  • [19e7887] add output file flag for launcher finder, allow launcher finder to just report to stdout if no output file provided
  • [037acd2] fix returncodes typo
  • [e37d469] add exhaustive flag to backup check to allow switching between checking individual launchers in the archive or checking the archive as single unit
  • [eacca97] check to make sure user has parallel installed for survey
  • [03ef8bf] add new cli survey option -> uses launcher_finder script to search for block launchers that have vasprun files
  • [04b3586] modify logic for verifying local vs hpss archive -> no hard fails if verification fails and only marks launchers that pass hpss verification for cleaning
  • [ae58541] rm already_in_hpss logic flag
  • [51b5a26] Fix description typo
  • [d8052b0] Replace source and lint
  • [06bb15f] Linting
  • [8b15e00] Fix type hint
  • [823f4e7] Fix emmet-api tests
  • [f0c1a35] Linting
  • [fe17be3] Temp skip decoding in task doc
  • [6fd4753] Linting
  • [d72dccc] Temp skip robocrys tests
  • [e9149d2] fix custodian import (#884)
  • [d104c8d] Linting
  • [0e1223b] Automated dependency upgrades (#887)
  • [da735d3] Add custodian to reqs
  • [4adefc0] upgrade dependencies for deployment
  • [b295a8e] include launcher_finder script in setup.py
  • [694c584] add launcher_finder script
  • [1535d50] first steps for tar-ing block launchers after cleaning
  • [d156c41] Fix materials hint scheme
  • [2ab9412] Merge pull request #869 from materialsproject/add-run-ddec6-option-to-calc-from-vasp-files
  • [a659489] add DDEC6 link to sourceforge.net/projects/ddec
  • [e7c61e2] allow run_ddec6: str to pass custom path to DDEC6 atomic densities directory
  • [bc2f687] Fix atomate2 issues (#883)
  • [be40a1f] Fix corrected entries builder
  • [46486b0] upgrade dependencies for deployment
  • [098aeef] Add elastiticy queries to summary
  • [dfbe1ca] Don't validate elasticity
  • [5953f55] upgrade dependencies for deployment
  • [6066599] Merge branch 'main' of github.com:materialsproject/emmet
  • [e689261] Revert materials hint scheme
  • [97ab2f8] upgrade dependencies for deployment
  • [0ec549d] Update hint schemes and has_props query
  • [847c891] Fix has_props in summary doc
  • [4c448c4] Update summary model has_props
  • [bd1c82b] Update hint scheme and has_props
  • [1264493] upgrade dependencies for deployment
  • [8bf7303] Change alloy collection name and bump reqs
  • [08f1438] upgrade dependencies for deployment
  • [55baa0e] upgrade dependencies for deployment
  • [13b8049] Linting
  • [8a5d7f9] Fix elasticity db in API
  • [d42271f] upgrade dependencies for deployment
  • [3fe057d] upgrade dependencies for deployment
  • [6057d3a] Automated dependency upgrades (#882)
  • [a34bfdd] bump python image 3.1010.16
  • [0d77d7b] upgrade dependencies for deployment
  • [1a77a2a] Incorporate blessed tasks endpoint (#880)
  • [dc620e7] Automated dependency upgrades (#875)
  • [3444d04] Add summary_stats attr to emmet.core.vasp.calculation.PotcarSpec (#874)
  • [1e65eeb] Add material ID query to elasticity (#881)
  • [123e8ea] Fix TaskDoc.from_directory when dir_name != "." (#873)
  • [9c755a3] Nested elasticity summary fix (#878)
  • [fc7b5a8] Generic HF calc type (#876)
  • [d431342] Fix new elasticity sub field in summary (#877)
  • [ebbe8d5] upgrade dependencies for deployment
  • [c174e2b] pin ddtrace for now
  • [ad5c697] api: revert long description from README
  • [1cc22ed] bump python image 3.1010.15
  • [4fa6005] upgrade dependencies for deployment
  • [b9f2ccf] Automated dependency upgrades (#871)
  • [1222248] upgrade dependencies for deployment
  • [8d9c6d9] Automated dependency upgrades (#870)
  • [6a3c0e5] test_calculation check bader and ddec6 keys exist but are None
  • [7f15cec] core/vasp/calculation.py add field ddec6 to class Calculation
  • [24a74ea] Fix incar handling in elasticity (#868)
  • [b2cedcf] Fix remaining elasticity transformation issues
  • [cbcda4e] Merge branch 'main' of https://github.com/materialsproject/emmet
  • [077f494] Remove prints
  • [089bfa4] Fix transformation in elasticity
  • [f17f5f7] Fix transformation portion of materials builder
  • [02d6d96] Fix PyPI missing project description (#866)
  • [203c29e] Fix NSCF line mode task type iden (#865)
  • [c70ea4d] Fix import
  • [871d72f] Merge branch 'main' of https://github.com/materialsproject/emmet
  • [447e396] Remove numeric query from eos
  • [9da9d81] fix atomate2 CI failing 32 tests with 3 validation errors for TaskDoc (#863)
  • [361214e] Merge pull request #864 from materialsproject/fix-fw-json-uuid-resolve-ref
  • [9c41d8e] _parse_additional_json ignore FW.json(.gz)
  • [8184d2d] Automated dependency upgrades (#861)
  • [ff0ee45] replace deprecated pkg_resources with importlib.metadata.version (#862)
  • [1cbce23] upgrade dependencies for deployment
  • [e4d3b75] upgrade dependencies for deployment
  • [2bae567] Automated dependency upgrades (#860)
  • [aad9f2e] Fix density validator (#859)
  • [e05aec3] Fix search stats query op (#858)
  • [5d05a93] 60s timeout for startup
  • [813d7ee] upgrade dependencies for deployment
  • [40145d3] MoleculeMetadata set model config allow='extra' (#857)
  • [9e058e7] upgrade dependencies for deployment
  • [2f6119b] Automated dependency upgrades (#856)
  • [17568fe] expose x-consumer-id header in cors
  • [f1f48d2] upgrade dependencies for deployment
  • [0d4648c] Automated dependency upgrades (#8...
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