Releases · materialsproject/emmet

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 ...

What's Changed

Automated dependency upgrades by @tschaume in #931
Automated dependency upgrades by @tschaume in #934
Remove single ID endpoints by @munrojm in #935
Small key endpoint related bug fixes by @munrojm in #936
Automated dependency upgrades by @tschaume in #938
Correct typing of TaskDoc.transformations field by @esoteric-ephemera in #937
added store_onsite_density_matrices option issue atomate2 #671 by @JonathanSchmidt1 in #925
Automated dependency upgrades by @tschaume in #940
Fixed TaskDoc for vasp_ml MD calculations. by @davidwaroquiers in #939
Temp endpoint removal by @munrojm in #941
Automated dependency upgrades by @tschaume in #942
Fix JSON serialiation of ValueEnums by @Andrew-S-Rosen in #944
Automated dependency upgrades by @tschaume in #943
Provenance created_at fix by @munrojm in #946
Add magnetic_moments field to InputDoc by @mattmcdermott in #945
Fix blessed calcs projection by @munrojm in #947