v0.76.0

Qchem related changes to fix parsing raw directories

v0.75.3

Add field projection to blessed tasks endpoint

v0.75.2

Add last updated query operator

v0.75.1

Update blessed tasks endpoint

v0.75.0

Version 0.75.0

Commits

• [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)

v0.74.8

Version 0.74.8

Commits

• [eee8240] Small speed related changes (#910)

v0.74.7

Version 0.74.7

Commits

v0.74.6

Version 0.74.6

Commits

• [2e2ae4d] Transition wildcard chemsys queries to comp reduced (#909)
• [a1334ad] upgrade dependencies for deployment
• [10b69f4] upgrade dependencies for deployment
• [df1ebcc] upgrade dependencies for deployment

v0.74.5

Version 0.74.5

Commits

• [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 (#855)
• [92ea6fc] Automated dependency upgrades (#854)
• [475c79e] Fix TaskDoc.set_entry (#853)
• [e363e07] Split ml deps into new option (#852)
• [4f2d9a0] upgrade dependencies for deployment
• [215a800] add asgi-logger
• [81e94b2] upgrade dependencies for deployment
• [cacb1ab] increase gunicorn timeout
• [2054a3c] remove uvicorn-tschaume dependency
• [f6d055e] print start up time
• [64e627d] use uvicorn-tschaume in prod
• [c01206d] upgrade dependencies for deployment
• [8a4f74d] Automated dependency upgrades (#851)
• [b2b1bb6] upgrade dependencies for deployment
• [a12ee8d] Automated dependency upgrades (#850)
• [bc020ee] upgrade dependencies for deployment
• [a645914] bump python image 3.1010.13
• [9514f7f] upgrade dependencies for deployment
• [5e1a8aa] Automated dependency upgrades (#849)
• [9b26ec9] Fix builder meta doc model
• [c6bac74] Linting
• [63e43d4] Add license query to summary
• [3116ef4] Enable querying based on license data in builder meta (#848)
• [c622d3d] Automated dependency upgrades (#846)
• [f93864e] Linting
• [1b36bf5] Skip qchem tests
• [f40efa7] Remove pmg dep
• [192cc04] Fix pmg dep
• [654cf2f] Linting
• [df70e27] Remove maggma test dependency
• [fb4df61] Fix optional deps in emmet-core
• [fa7d28e] Remove optional matcalc dep
• [1aaebc3] Revert pip-tools backtrace setting
• [57207e6] Update deps
• [7a4818e] Remove backtrack resolver on dep wflow
• [cccf977] Fix pymatgen breaking change: PotcarSingle.get_potcar_hash renamed to md5_header_hash (#839)
• [5894bec] upgrade dependencies for deployment
• [dc71e0b] Remove PyObject pydantic type from model type hints (#838)
• [c2fad96] Small pydantic related bug fixes and linting (#836)
• [dac2e71] Automated dependency upgrades (#835)
• [992db50] Merge branch 'main' of https://github.com/materialsproject/emmet
• [86da59b] Unpin setuptools_scm
• [2541aa7] Automated dependency upgrades (#834)
• [2769bca] Pydantic v2 (#790)
• [699ec1d] Update matcalc dep
• [ff4b452] Add MLBuilder and MLDoc to record machine learning property predictions (#806)
• [e4bb49f] Automated dependency upgrades (#833)
• [1f05511] Emmet core pmg pin
• [497eccf] Update min pyt...

v0.74.4

Summary hint scheme bug fix