v0.45.1

Version 0.45.1

Commits

• [c26cdd6] retrieve prebuild phase diagrams from OpenData (#961)
• [0a67281] revert testing against preview
• [872c3a5] dummy mistake
• [4544f9c] use request headers
• [534266c] tests: use first available field if primary key n/a
• [88d6b43] skip invalid field check for suburls
• [614a60b] exclude include_gnome field in tests
• [f4d50a9] run tests against preview
• [949a270] skip dos test
• [fbb443b] also skip bs test
• [c18274f] skip es test
• [4b9aa5c] skip magnetic ordering in ES tests
• [9283053] add description for include_gnome
• [c3f0635] add include_gnome option
• [ab3531d] nested fields are not invalid
• [87c072e] add NOTE about fields_not_requested != unset_fields
• [c176278] fix a few deprecation warnings
• [e6797ce] fix total for progress bar by counting deprecated docs (#957)
• [f9936de] fix electrode test
• [958725f] Add cohesive energy support (#951)
• [3f2157d] raise error if invalid fields requests (closes #835)
• [124f0b5] fix docstrings to close #859
• [d8772dc] fix suffix for root level endpoints
• [1dcd202] update docstring to close #920
• [3af18ad] forward kwargs to ElectronicStructureRester
• [5a5a190] bump minimum emmet-core
• [0786122] retrieve atomate2 tasks from opendata
• [4e47d09] remove fields arg from _query_open_data
• [0cfff90] Automated dependency upgrades (#952)
• [858cf62] bump min monty
• [2f6ac71] return and add TODO
• [aa0c003] update warn msg
• [27bf2d5] remove deprecated/fields for s3
• [31e180f] revert deprecated filter for s3
• [d76128f] minor condition move
• [8c1f6d1] auto-fallback on db if s3 not avail
• [6de5199] fix jcesr warning
• [a78ac2f] add jcesr warning
• [c06e864] skip manifests
• [374e476] fix unbound monty_decode
• [7763736] better linting
• [2ab4b6e] add molecules subresters
• [44ae43e] rm warning for molecules
• [0c71a95] fix s3 logic for new molecules
• [ea8c37b] Automated dependency upgrades (#950)
• [53c8419] Revert "skip s3 downloads for molecules"
• [ae54657] Automated dependency upgrades (#948)
• [22f8bd2] skip s3 downloads for molecules
• [f7de70e] model_fields not settable directly (#943)
• [ff8f84d] Automated dependency upgrades (#938)
• [96b9e37] MPRester lazily get endpoint and api_key (#936)
• [4865bf1] Revert "add -s to pytest"
• [c886dc4] add workflow dispatch
• [03c66cd] add -s to pytest
• [2c89d4c] use bson.json_util.loads for S3 (#933)
• [a9e1bc5] add MPRester.get_charge_density_from_task_id()
• [56bf699] allow strings for has_props (#930)
• [8197ba3] Automated dependency upgrades (#931)
• [39be937] rm 3.8 req files
• [f559287] Automated dependency upgrades (#925)
• [a7df778] Update testing.yml
• [008273c] use types-setuptools
• [daee17c] remove old req files
• [1ca20ec] Update upgrade_dependencies.yml
• [c00ede6] lint
• [5579415] fix error message for wrong endpoints
• [631567f] Add TODO
• [1eb19ba] Linting
• [801c05c] Clarify chemsys description in docstring
• [2c13d6a] Update README.md
• [b32433c] Fix entry test
• [971d1ec] Remove deprecated arg from robocrys search (#899)
• [4d8dba0] Add task_ids query to legacy molecules rester (#897)
• [daefc5f] Enable downloads from AWS Open Data for all collections (#884)
• [8724ebe] Automated dependency upgrades (#893)
• [29879ec] Unpin pymatgen
• [4fb68fd] Pin pymatgen
• [045c2d2] Linting
• [1ae3b27] More typo fixes
• [e94b4d2] Typo fix
• [bfcc81c] Linting
• [5298a01] Fix rendering of MPRester docstring in deployed docs (#863)
• [3bc3ac8] Fix tests
• [887904b] Fix user settings get query
• [f4c4d9a] use latest emmet-core rc (#883)
• [96cf642] Deprecate get_data_by_id (#882)
• [8a84e76] Add last updated query to task search
• [09bdd4f] Limit parallel queries to 4 threads (#877)
• [0a1561a] Update max values in settings (#875)
• [5351c9b] Switch user-agent to mp-api version (#874)
• [39eb023] Fix client tests
• [2bebfa3] Dynamically instantiate MPContribs client (#870)
• [fec167e] Bump emmet-core
• [32ef4dd] Add sort back to messages
• [2af2749] Remove sort parameters from resters (#864)
• [d5240c5] Update elasticity material id query param
• [f380b4e] Switch elasticity rester key (#862)
• [22cd236] Linting
• [6cde233] Transition elasticity rester to new doc
• [5324d52] Fix structure test
• [1845d1e] Merge branch 'main' of https://github.com/materialsproject/api
• [f58511d] Fix eos test
• [9a971c2] Read API key from pymatgen config (#856)
• [47fc608] Fix pydantic deserialization issues with root obj (#854)
• [cc97851] patch agreed_terms field for user settings (#853)
• [6215e93] Automated dependency upgrades (#852)
• [9f89319] Set maggma lower bound
• [e069065] Automated dependency upgrades (#851)
• [83b27a0] Clarify top level get_entries method (#848)
• [ff7f643] Pydantic 2 support (#847)
• [ffd9713] Add arg to mute progress bars (#844)
• [63adcdf] Lazy loading and caching (#842)
• [6c40f72] Automated dependency upgrades (#843)
• [07f9bd9] Fix dep upgrade wflow
• [f82a3df] Update minimum python version
• [7109a44] Update build wflow
• [57d8acf] General repo and tooling cleanup (#839)
• [f8cfd82] Linting
• [0a2c36d] Optional botocore
• [7cbf363] use create_user_settings for new users posting settings for the first time (#837)
• [5f15be1] Keep boto3 optional (#836)
• [2352288] Update setup.py
• [01983ca] Update setup.py
• [46cb50e] Nest all resters (#833)
• [3855505] Update docs link
• [b2431e8] replace method post with patch for user setting to avoid wiping out certain fields (#829)
• [b2f2bc0] fix MPRester doc string for notify_db_version (#746)
• [f0fb74a] Revert pmg bump
• [68f769b] Bump pmg
• [1989f03] Add sorting and projecting to private resters (#826)
• [c32d071] Remove existing warning
• [98443a0] Merge branch 'main' of https://github.com/materialsproject/api
• [da0f4df] Add warning when accessing new molecules data
• [bf5bfee] Accommodate cloudflare errors (#823)
• [8709dec] add a patch method to update the message_last_read field in _user_set… (#821)
• [a1512bb] Automated dependency upgrades (#822)
• [5da8ed2] unsigned boto3 (#818)
• [928a696] Linting
• [8f0358a] Fix de-serlization of dos object
• [bf390c7] Integrate AWS open data buckets (#815)
• [f7e2a4e] Automated dependency upgrades (#816)
• [de162d5] Merge branch 'main' of https://github.com/materialsproject/api
• [d5fb390] Add messages client and 400,404 warnings
• [9976131] Fix molecules summary tests
• [3e514cf] Overload model dict to fix monty dumping (#813)
• [04f0662] Add 504 and 502 responses to retry settings
• [e4a0734] New molecules resters (#803)
• [3ffecd2] get_ion_reference_data_for_chemsys: fix bug in str chemsys (#756)
• [a7097c7] Automated dependency upgrades (#800)
• [9e5be9f] More test fixes
• [307e9db] Fix traj test
• [6e225dc] More chemenv test fixes
• [5997ff5] Fix chemenv test
• [e5b6e17] Linting
• [138057f] Fix setup
• [37763cb] Add testing reqs
• [06e4f4e] Fix gh token
• [3cb5d68] Fix git add
• [a321cb0] Fix req file references
• [3555dd2] Initial commit of req files
• [1876881] Don't treat as namespace
• [94a30fd] Add dependency wflow (#793)
• [aa93193] Update chemenv documetation and suggestions (#771)
• [68d54df] Fix MPRester attr mapping (#791)
• [c148ac2] Remove repeated setting (#790)
• [1defa9a] Remove dependabot and fix emmet dep
• [e878b9e] Unpin emmet-core
• [570dbfc] Add materials route nesting (#787)
• [d5190ff] Disable nested monty decode for some data (#784)
• [6316599] Ruff (#772)
• [53d30d8] Chemenv rester (#770)
• [e298b17] Make top level convenience method default to gga_gga_U
• [6ae15fd] Remove default thermo type in rester (#768)
• [1e1c377] Add new absorption rester (#765)
• [410627e] Fix dynamic model getattr (#764)
• [f5055d0] Pin emmet core to fix task doc validation
• [7aceb53] Fix material rester tests (#760)
• [dd9c5db] Small edit to add backoff_factor to client (#759)
• [858409f] Default API key value to None in MPRester (#743)
• [2ec98bd] Allow thermo_type string passing for phase diagram method (#742)
• [9dc27dc] add duplicate element checking in MPRester.get_entries_in_chemsys (#736)
• [0713f8c] Accept list[str] for thermo_types in ThermoRester.search() (#729)
• [1e83e2b] Ensure PhaseDiagram qhull_data is a numpy array (#731)
• [ece1b3e] Fix el_refs dict keys in PhaseDiagram objects (#730)
• [98eb360] Set default thermo_type in thermo search method (#726)
• [15c378b] use query_contributions for ion ref data
• [bebe77b] formatting; 32 apikey length
• [02e322f] Fix session typo
• [5ef9313] FIx order of input chemsys for pd search (#719)
• [8f21dbb] Fix passing session and headers in base rester (#717)
• [ac4bb36] Custom sessions (#716)
• [6bf1791] Header dictionary pass through and BaseRester nesting fix (#715)
• [49fc74a] Update thermo rester methods (#714)
• [fecf7fd] Fix robocrys search pagination (#712)
• [bc5a9fb] Add task_id list and elements to task search method (#709)
• [80f4686] Allow the pmgrc file to be read for the MPREster settings (#708)
• [574cda5] Fix charge density task_ids list query (#707)
• [17dd2cc] Implement method to get NOMAD download URL (#702)
• [ebe7c43] Insert missing comma in setup.py (#697)
• [d3f7687] Smart chunk with max URL length consideration (#695)
• [72eafaa] Add back additional_criteria as an input to get_entries and get_entries_in_chemsys (#693)
• [2292fc1] Ensure parity with top level legacy methods (#691)
• [25b21d8] Use six API keys in testing workflow instead of one (#687)
• [9f821a1] Remove manual dispatch from release wflow (#686)
• [f94a4fb] Fix wflow dispatch
• [045f94e] Fix release wflow
• [9913239] Add sphinx docs (#684)
• [89b37a6] Bump emmet (#679)
• [0b4520f] Remove pytest.mark.xfail decorator, test expected to pass
• [2849726] use latest actions/setup-python and actions/checkout (#678)
• [f29b2e0] support single values as search filters (#672...

v0.45.0

What's Changed

• Add cohesive energy support by @esoteric-ephemera in #951
• fix total for progress bar by counting deprecated docs by @tschaume in #957
• raise error for invalid fields (nested fields are not invalid by @tschaume in #959)
• add include_gnome option @tschaume

New Contributors

• @esoteric-ephemera made their first contribution in #951

Full Changelog: v0.44.0...v0.45.0

v0.45.0rc8

Full Changelog: v0.45.0rc7...v0.45.0rc8

v0.45.0rc7

Full Changelog: v0.45.0rc6...v0.45.0rc7

v0.45.0rc6

Full Changelog: v0.45.0rc5...v0.45.0rc6

v0.45.0rc5

Full Changelog: v0.45.0rc4...v0.45.0rc5

v0.45.0rc4

What's Changed

• nested fields are not invalid by @tschaume in #959

Full Changelog: v0.45.0rc3...v0.45.0rc4

v0.45.0rc3

What's Changed

• fix total for progress bar by counting deprecated docs by @tschaume in #957

Full Changelog: v0.45.0rc2...v0.45.0rc3

v0.45.0rc2

What's Changed

• Add cohesive energy support by @esoteric-ephemera in #951

New Contributors

• @esoteric-ephemera made their first contribution in #951

Full Changelog: v0.45.0rc1...v0.45.0rc2

v0.45.0rc1

• fix suffix for root level endpoints (c.f. #907)

Full Changelog: v0.45.0rc0...v0.45.0rc1