emmet-builders 0.74.0

v0.74.0

on Python PyPI

Version 0.74.0

Commits

• [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 python in setups
• [c4ca07e] Update dep workflow
• [b205100] Update minimum to py3.9
• [2981d84] Pin pmg in api and linting
• [4165586] Pin pmg in emmet-builders
• [70d68bf] Pin pmg
• [021a2f1] Pin pmg
• [3316e33] upgrade dependencies for deployment
• [8df1e35] bump python image 3.1010.11
• [1fb2790] Automated dependency upgrades (#825)
• [b66d24c] upgrade dependencies for deployment
• [4634eac] Updated CHANGELOG.md
• [1621ef0] Add is_hubbard and hubbards to entry.parameters (#824)
• [6415b0a] deps: remove uvicorn
• [7314427] upgrade dependencies for deployment
• [64e50a5] Automated dependency upgrades (#823)
• [22fe503] upgrade dependencies for deployment
• [f2d1cfc] Several TaskDoc improvements (#794)
• [e87ce3f] upgrade dependencies for deployment
• [90e121d] upgrade dependencies for deployment
• [757a3c3] Automated dependency upgrades (#821)
• [be3396f] Updated CHANGELOG.md
• [c0296c0] Remove chemsys cap in missing comp (#820)
• [a4db875] Updated CHANGELOG.md
• [8abee2a] Fix query in missing compositions (#819)
• [60edf85] Updated CHANGELOG.md
• [924170f] Fix missing compositions builder (#818)
• [cdbe168] Updated CHANGELOG.md
• [74b37b1] Fix deprecated tasks in deprecated materials (#817)
• [b018680] bump python image 3.1010.10
• [7f49a4a] upgrade dependencies for deployment
• [93d406f] Automated dependency upgrades (#813)
• [c41c2a8] Updated CHANGELOG.md
• [464c38e] add a missing composition builder (#816)
• [0bb9d3e] upgrade dependencies for deployment
• [4f2c359] Updated CHANGELOG.md
• [ec47998] Add conversion electrodes API (#814)
• [8d5fc90] Updated CHANGELOG.md
• [80b09f7] Combine atomate2 vasp calc types (#764)
• [b4a864b] upgrade dependencies for deployment
• [7b2fe70] Updated CHANGELOG.md
• [1f1d7cb] Revert enum exclusion from git (#810)
• [dda0684] Updated CHANGELOG.md
• [f75f0cd] Clear band structure data incrementally (#807)
• [518a78c] upgrade dependencies for deployment
• [7c761bf] Automated dependency upgrades (#809)
• [69cfa04] Automated dependency upgrades (#808)
• [68b60b4] Pin pymatgen in emmet-builders
• [a265604] bump python image 3.1010.8
• [5f3a289] upgrade dependencies for deployment
• [0e59220] Automated dependency upgrades (#805)
• [2eb40fa] remove macos-latest
• [2cbdf29] Updated CHANGELOG.md
• [622660c] Bump api timeout
• [6b2c77f] Ensure open data requests are unsigned (#804)
• [de71203] Updated CHANGELOG.md
• [7a3548b] Bump robocrys version (#803)
• [2c84558] api: rm legacy_resources.py copy
• [9e9e8c2] upgrade dependencies for deployment
• [677286d] Automated dependency upgrades (#801)
• [b9088c4] Updated CHANGELOG.md
• [4789aa4] Change molecules legacy endpoint (#802)
• [41d03b3] upgrade dependencies for deployment
• [12b76b2] upgrade dependencies for deployment
• [a50b7f8] Automated dependency upgrades (#796)
• [4ba058a] upgrade dependencies for deployment
• [af8d12e] Updated CHANGELOG.md
• [4e51d96] Fix molecules hint scheme (#775)
• [bb905f0] Automated dependency upgrades (#793)
• [64bb246] upgrade dependencies for deployment
• [b742e34] upgrade dependencies for deployment
• [cfbe07b] upgrade dependencies for deployment
• [32c95a8] Automated dependency upgrades (#792)
• [9e9ab1f] Merge pull request #791 from materialsproject/ci-run-tests-on-mypy-error
• [11718da] Updated CHANGELOG.md
• [b4352d0] Updated CHANGELOG.md
• [ef39120] add comment explaining if: always()
• [0e5131f] switch conda setup to 1st party conda-incubator/setup-miniconda@v2
• [eae365b] CI run pytest on mypy error
• [e1d4cf1] Automated dependency upgrades (#789)
• [375724e] Updated CHANGELOG.md
• [9ee3f44] Conversion electrode builder query fix (#786)
• [5cdb2f8] Pull initial keys from thermo in alloys (#787)
• [8d76082] Small fixes for TaskDoc (#785)
• [3ab41bb] upgrade dependencies for deployment
• [e1319ef] Automated dependency upgrades (#784)
• [0254a13] Updated CHANGELOG.md
• [b228bc4] Don't calculate band properties if LORBIT < 11 (#783)
• [900e3f2] upgrade dependencies for deployment
• [5270367] upgrade dependencies for deployment
• [c10464f] Automated dependency upgrades (#778)
• [e5748a2] Updated CHANGELOG.md
• [424deb5] Fix thermo material_id treatment in alloys (#780)
• [bd93205] Electronic structure bug fixes (#779)
• [d6b9d1e] upgrade dependencies for deployment
• [341b033] upgrade dependencies for deployment
• [316afa6] Automated dependency upgrades (#776)
• [443160d] Updated CHANGELOG.md
• [d1c0a90] Add sorting to messages api endpoint (#774)
• [4ebb0d6] bump python image 3.1010.7
• [7869b72] upgrade dependencies for deployment
• [8b13c36] Automated dependency upgrades (#773)
• [3d73236] Automated dependency upgrades (#771)
• [4adc9c0] Updated CHANGELOG.md
• [f5f855e] Pin pydantic (#770)
• [b96e6a7] upgrade dependencies for deployment
• [97119a6] upgrade dependencies for deployment
• [7a971a4] Automated dependency upgrades (#766)
• [a7bf5a1] Updated CHANGELOG.md
• [c203d4b] Add AWS open data to ES builder (#756)
• [b34aad0] Merge pull request #765 from materialsproject/cli_updates
• [bdf1825] Fix for revision plus linting
• [71cc657] Setting default task_id to anything less than 7 digits could result in task documents being overwritten in the test collection
• [e982352] Setting next task_id to 1000001 not necessary
• [fb47700] Add catch for parsing task documents into empty collections
• [1cfc36b] Pymongo collection.ensure_index() deprecated in pymongo>=4.0, new function is collection.create_index()
• [058aec5] cli: fix client var
• [91ee6a4] cli: only check pattern if not reorg
• [74e085c] cli: remove auto-yes
• [063423f] Add patch resource (#761)
• [07a915e] Automated dependency upgrades (#763)
• [60e9697] upgrade dependencies for deployment
• [c4580e2] upgrade dependencies for deployment
• [cd8ab07] Automated dependency upgrades (#762)
• [9b04651] Updated CHANGELOG.md
• [edb9806] Ensure openbabel can stay an optional dep (#760)
• [8de3751] upgrade dependencies for deployment
• [257d702] disable MAX_REQUESTS/_JITTER
• [7581a8d] Automated dependency upgrades (#759)
• [3318bed] upgrade dependencies for deployment
• [2d6d321] Updated CHANGELOG.md
• [0083142] bump pymatgen to >=2023.5.8 (#758)
• [88445cf] Updated CHANGELOG.md
• [1774f3c] Metal binding data, trajectories, and the start of stereochemistry (#706)
• [c7ae50e] upgrade dependencies for deployment
• [7c9cffa] Automated dependency upgrades (#755)
• [a74aa1d] Updated CHANGELOG.md
• [8da9da4] Fix messages endpoint params (#754)
• [68aba26] Updated CHANGELOG.md
• [b253044] Add generic messages endpoint (#753)
• [3aefb7a] upgrade dependencies for deployment
• [06d1bb2] Automated dependency upgrades (#752)
• [e6f907e] Automated dependency upgrades (#751)
• [ebf884d] upgrade dependencies for deployment
• [c1d2d3b] Updated CHANGELOG.md
• [e4ec106] Fix task_id type in elasticity (#749)
• [5a06cc2] Merge pull request #747 from blokhin/patch-1
• [474e6fb] Add more info about the Optimade support
• [659afe5] Ensure chemenv and absorption is incorporated into summary (#712)
• [aa664e4] increase max requests/jitter
• [de879bc] upgrade dependencies for deployment
• [a0eb759] Automated dependency upgrades (#746)
• [ea58b96] upgrade dependencies for deployment
• [d0f1b52] bump python image 3.1010.4
• [8a164f7] upgrade dependencies for deployment
• [5e5c1f7] bump python image 3.1010.3
• [a5133e3] Automated dependency upgrades (#744)
• [e745ff0] Updated CHANGELOG.md
• [1916a9c] fix formula_double_format() return type change str -> float (#745)
• [24fcf8b] Automated dependency upgrades (#743)
• [504838a] upgrade dependencies for deployment
• [4c8bfcd] upgrade dependencies for deployment
• [631ae6e] Automated dependency upgrades (#741)
• [274d73a] upgrade dependencies for deployment
• [e18587a] Automated dependency upgrades (#739)
• [cdf51e2] Automated dependency upgrades (#736)
• [6b2441e] upgrade dependencies for deployment
• [47ae22c] upgrade dependencies for deployment
• [7069f36] Automated dependency upgrades (#733)
• [d7c5a90] upgrade dependencies for deployment
• [c9bab69] Automated dependency upgrades (#732)
• [620d99b] Updated CHANGELOG.md
• [e5e44f6] Fix molecule collection names
• [411b9c4] Updated CHANGELOG.md
• [aaa34a4] Fix summary sub path (#726)
• [cddd9b8] upgrade dependencies for deployment
• [8d8377f] Automated dependency upgrades (#725)
• [de2d700] upgrade dependencies for deployment
• [f374858] Automated dependency upgrades (#724)
• [abd2ffe] Updated CHANGELOG.md
• [23dd61d] Elastic builder (#721)
• [435a19a] More linting
• [05b74e5] Fix wflow dep
• [903f28f] Fix linting wflow
• [dd20f1f] Automated dependency upgrades (#723)
• [43e25b2] Pre-commit linting
• [b71efd6] Remove codespell
• [4a6047c] Updated CHANGELOG.md
• [010d8c8] Optimade builder (#722)
• [24009de] Automated dependency upgrades (#720)
• [7f2ed51] correct import of EmmetSetting (#716)
• [6824b6e] Updated CHANGELOG.md
• [f6b5fee] Automated dependency upgrades (#718)
• [42bee4d] Updated CHANGELOG.md
• [8681520] Change type of epsilon_* (#719)
• [bec46aa] upgrade dependencies for deployment
• [f746114] upgrade dependencies for deployment
• [6c539ce] Automated dependency upgrades (#715)
• [32ce1f9] Updated CHANGELOG.md
• [46c619c] Add second PBEsol enum variant (#714)
• [2329480] api: print commands in start.sh
• [2289aff] Automated dependency upgrades (#713)
• [31ceb14] Updated CHANGELOG.md
• [48d7de3] Fix obtaining origin data in summary builder (#711)
• [935084a] bump python image 3.1010.2
• [2aa16c0] upgrade dependencies for deployment
• [401ad4f] Automated dependency upgrades (#710)
• [c67090f] Updated CHANGELOG.md
• [beb7524] Fix core nesting (#709)
• [d80071e] upgrade dependencies for deployment
• [184b9ea] Automated dependency upgrades (#699)
• [9c0a9a0] Updated CHANGELOG.md
• [1aa9a24] Fix molecules and materials route nesting (#707)
• [1ecf290] Updated CHANGELOG.md
• [19b153b] Task doc validation changes (#705)
• [513ef4c] upgrade dependencies for deployment
• [d921376] Updated CHANGELOG.md
• [4f06660] Chemenv additions (#703)
• [b58b745] upgrade dependencies for deployment
• [705c319] Updated CHANGELOG.md
• [8c60027] Restructure the Materials Project [WIP] (#698)
• [7b246af] upgrade dependencies for deployment
• [31696f4] upgrade dependencies for deployment
• [209c26f] Automated dependency upgrades (#694)
• [85f9db7] Updated CHANGELOG.md
• [9778756] Default to calcs_reversed structure in valid (#697)
• [0c6f45e] Updated CHANGELOG.md
• [2682d3d] Origin data audit (#696)
• [a452bb0] upgrade dependencies for deployment
• [920edf8] Updated CHANGELOG.md
• [7c3273d] Update MoleculeMetadata (#691)
• [4dd237b] Updated CHANGELOG.md
• [7894414] Add ddb source to sound velocity builder (#690)
• [12634e9] Fix ddb data pulling (#689)
• [f332e4d] Updated CHANGELOG.md
• [7535de4] Fix sound velocity and add prechunking to builder (#688)
• [39cb74f] rm emmet-core pin
• [fc06393] Dockerfile: cp material/mpcule_resources.py
• [b298ec0] Dockerfile: libopenblas-dev libjpeg62
• [13467e8] upgrade dependencies for deployment
• [3c2fdd0] Automated dependency upgrades (#687)
• [c92ec00] explicitly pin emmet-core
• [23717ed] upgrade dep: backtracking resolver
• [06c9744] upgrade dependencies for deployment
• [ca79271] bump python image 3.1010.1
• [a4e3034] Automated dependency upgrades (#685)
• [c033ef4] upgrade dependencies for deployment
• [762cf2c] upgrade dependencies for deployment
• [0bbf855] bump python image 3.1010.0
• [e656c11] upgrade dependencies for deployment
• [3cec3df] Automated dependency upgrades (#683)
• [0a8a2da] upgrade dep: branch merge doesn't need python
• [325a866] Merge branch 'main' of github.com:materialsproject/emmet into main
• [8e319dd] cli: minor fixes for tasks.parsers
• [d99d226] Updated CHANGELOG.md
• [dd66ed1] Ensure material_id is in robocrys return data (#682)
• [edb682e] cli: deal with reorg in tasks.backups
• [15f33fb] Updated CHANGELOG.md
• [27554a7] added entry_id mapping for reaction reactants and products (#675)
• [6642acc] Automated dependency upgrades (#678)
• [052790f] upgrade dependencies for deployment
• [33fee8b] Updated CHANGELOG.md
• [ba26f99] Fix phonon prechunking (#681)
• [682fff8] Merge branch 'main' of github.com:materialsproject/emmet into main
• [a1663f7] cli: add tasks.parsers command
• [9da8372] Updated CHANGELOG.md
• [83b9b95] Merge branch 'main' of github.com:materialsproject/emmet into main
• [c929714] cli: try to resolve/cp symlinks first
• [7e94661] cli: more efficient next_tid
• [0b291b5] Add prechunking to phonon builder (#680)
• [a4e118b] cli: rm launchers not files
• [009c28b] cli: don't return warning for no launchers found
• [637c6a7] cli: fix typo
• [cb793b2] cli: better comment format
• [e4ac2ee] cli: new tasks.backups command
• [6335b43] Updated CHANGELOG.md
• [0a7fa56] Use calcs_reversed data when available for params (#679)
• [576bf55] cli: catch insertion exception
• [9f33e7b] cli: use -L to create htar archive
• [f333fae] cli: forward VaspDrone runs config to parse
• [192e27b] cli: catch task-id not set error
• [5f8655d] cli: catch EndpointConnectionError for MinIO
• [77b1d81] cli: parse all volumetric data by default
• [6bd7d61] upgrade dependencies for deployment
• [537f102] Updated CHANGELOG.md
• [09420d3] Merge atomate2 taskdoc (#676)
• [0b07425] Updated CHANGELOG.md
• [9cbab16] Automated dependency upgrades (#677)
• [a974000] Fix mypy core issues
• [81eaaff] upgrade dependencies for deployment
• [ef7d3fe] Expanded MPcule API (#674)
• [28dac94] bump python image 3.916.5
• [9850608] upgrade dependencies for deployment
• [23fc658] Automated dependency upgrades (#672)
• [9cb7796] upgrade dependencies for deployment
• [841f05e] Updated CHANGELOG.md
• [229a1b1] Utils to static (#673)
• [06796ff] upgrade dependencies for deployment
• [822196d] Updated CHANGELOG.md
• [a1e7baf] Include molecule endpoints in app.py (#671)
• [0397eac] Updated CHANGELOG.md
• [27727cd] Supress warning about transmuter in materials (#670)
• [2e355b4] Updated CHANGELOG.md
• [48e0f7b] Rename phonon input collection (#669)
• [67d5603] bump python image 3.916.2
• [91164b6] upgrade dependencies for deployment
• [a4ee045] Automated dependency upgrades (#665)
• [480a78b] upgrade dependencies for deployment
• [fecfdb8] Updated CHANGELOG.md
• [413378c] [WIP] Fix multi-solvent MPcule building (#664)
• [f66e46e] Updated CHANGELOG.md
• [0319ec9] Add thermo type consideration to alloy builder (#663)
• [615a62b] Updated CHANGELOG.md
• [3a2e585] [WIP] - MPcule API (#645)
• [7d76516] Updated CHANGELOG.md
• [9ba6350] Add 3.11 to pytest test matrix (#661)
• [298b208] Automated dependency upgrades (#662)
• [00b29ea] Fix mypy
• [4891685] Add python 3.11 to dependency wflow
• [7e8896a] Updated CHANGELOG.md
• [87ddd9f] Add chemenv and absorption API endpoints (#660)
• [bcbed57] upgrade dependencies for deployment
• [b69c6b8] Automated dependency upgrades (#653)