materialsproject/emmet v0.69.2

on GitHub

Version 0.69.2

Commits

• [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)
• [f8077d9] cli: always gzip files
• [5c0e543] cli: add mol.qin as dir type
• [e299393] Updated CHANGELOG.md
• [944df5f] Conversion Electrode Builder (#597)
• [3a4bef7] Updated CHANGELOG.md
• [9f57061] Automated dependency upgrades (#652)
• [1f4ee5b] Only enable linux testing
• [9157120] Fix openbabel install in test workflow (#650)
• [8ca7d5d] Automated dependency upgrades (#649)
• [032d752] Unpin numpy in emmet-api
• [831bd30] Unpin numpy
• [65db8bb] Limit corrected entries and thermo (#644)
• [5ff41fa] Molecules update (#440)
• [aecefdd] Automated dependency upgrades (#642)
• [5909d01] upgrade dependencies for deployment
• [91e7bf6] Add deepcopy to entries in corrected_entries (#641)
• [ec0984e] Force thermo builder to use max chemsys
• [a022601] Add max chemsys option to thermo (#640)
• [7629f7b] Lower on push release action version
• [77483b9] Fix order of R2SCAN entry retrieval (#638)
• [a07bda7] upgrade dependencies for deployment
• [8301401] Automated dependency upgrades (#639)
• [da7c08c] upgrade dependencies for deployment
• [a146d58] Fix doc build action
• [bfced4b] Make thermo last updated correspond to build time (#636)
• [871e02b] Fix thermo doc updating (#635)
• [9737617] upgrade dependencies for deployment
• [e30a5bc] Automated dependency upgrades (#634)
• [0cd4cca] Bump maggma
• [ecc8555] Add last updated checking to corrected and thermo (#632)
• [2765fdd] New CorrectedEntriesBuilder and ThermoBuilder changes (#631)
• [12d8301] upgrade dependencies for deployment
• [17bad22] Automated dependency upgrades (#630)
• [1a18502] upgrade dependencies for deployment
• [9fc8037] Automated dependency upgrades (#629)
• [e899aea] Bump maggma
• [e15b669] Automated dependency upgrades (#628)
• [0c0c240] Bump maggma
• [70ef25a] upgrade dependencies for deployment
• [4ab83cd] upgrade dependencies for deployment
• [a0c2cc8] upgrade dependencies for deployment
• [2c490df] bump python image 3.915.9
• [c452182] upgrade dependencies for deployment
• [645d401] Automated dependency upgrades (#625)
• [25d692f] bump python image 3.915.8
• [df0094a] upgrade dependencies for deployment
• [591a04d] Automated dependency upgrades (#623)
• [6ce7212] Bump maggma
• [939087f] bump python image 3.915.7
• [5fc99a4] upgrade dependencies for deployment
• [b6b4f9f] Automated dependency upgrades (#621)
• [a017f67] upgrade dependencies for deployment
• [ceb8ba2] Automated dependency upgrades (#619)
• [ac27e06] Bump maggma
• [fabf0b6] cli: fix import
• [b286cc0] Automated dependency upgrades (#617)
• [e40c251] Bump maggma
• [0d78a62] Unpin openbabel
• [39521f8] Pin openbabel to fix dep version
• [d285cb2] emmet-core/setup.py remove upward pin of pymatgen + monty to below 2023.0 (#616)
• [fdcc891] upgrade dependencies for deployment
• [6c82e3a] cli: add VASP validation during parse
• [fe503f7] cli: track already in HPSS during backup
• [7daa093] cli: github3.authorize not supported anymore, mv mp_logging
• [e3d66fb] Pin numpy in emmet-core
• [c00e7e7] Numpy < 1.24
• [a510e1c] Automated dependency upgrades (#613)
• [869ec52] upgrade dependencies for deployment
• [bbe7e38] upgrade dependencies for deployment
• [2e1bac1] upgrade dependencies for deployment
• [935f366] Automated dependency upgrades (#612)
• [287db94] upgrade dependencies for deployment
• [8399d34] upgrade dependencies for deployment
• [d82dd9a] Automated dependency upgrades (#611)
• [a588cb3] upgrade dependencies for deployment
• [aa5a033] Automated dependency upgrades (#610)
• [a2d057d] Bump maggma
• [11127aa] Automated dependency upgrades (#609)
• [0a13f80] upgrade dependencies for deployment
• [6cd42ac] Automated dependency upgrades (#608)
• [36f22b8] fixing "Optic" TaskType (#592)
• [03eb343] Tolerance change no.2 (#574)
• [632bfe1] Disable sort disk use in for s3 endpoints (#607)
• [3fab9ba] upgrade dependencies for deployment
• [0131016] Automated dependency upgrades (#606)
• [c823fcf] upgrade dependencies for deployment
• [01fae81] Automated dependency upgrades (#605)
• [c8e7373] upgrade dependencies for deployment
• [4f0e094] Automated dependency upgrades (#604)
• [a969557] Automated dependency upgrades (#601)
• [0d5c325] Bump maggma with api disk addition (#602)
• [b91e5bb] upgrade dependencies for deployment
• [30e93e6] upgrade dependencies for deployment
• [0512355] Automated dependency upgrades (#600)
• [dff67cc] Updated phonon builder (#599)
• [38d26fe] upgrade dependencies for deployment
• [bb3ccc4] Automated dependency upgrades (#598)
• [e6ea3b5] upgrade dependencies for deployment
• [d7dd596] ChemEnv only when oxidation states exist (#596)
• [88358bc] use deployment req file
• [ba68fdd] upgrade dependencies for deployment
• [0e816de] Automated dependency upgrades (#594)
• [7e7fb98] bump python image 3.915.1
• [dc2cb46] api: fix Dockerfile
• [1d4f286] bump python image 3.915.0
• [a7ec2ee] Automated dependency upgrades (#593)
• [3c5c693] fix upgrade action
• [1d3c2a8] Change docs python version to 3.8 (#590)
• [b8e9416] More flake8
• [bfa6ba3] Flake8 fixes
• [ad2ee66] Mypy fixes
• [97ceea9] add openbabel install to docs action
• [75bdb94] fix cache pip option
• [69b6bca] rm docs reqs
• [1bfcdad] Automated dependency upgrades (#591)
• [cd0677b] rebase on github_ref; mkdocs-material<8.3
• [0d11f17] Add doc reqs
• [fb49dc8] rebase on origin/main
• [2c145ec] Fix release wflow
• [b90ef6c] skip 3.10 for now
• [690c49d] use GITHUB_PATH
• [0ba07d8] try installing numpy first
• [005fb18] Automated dependency upgrades (#589)
• [0860cd1] postpone tests for windows
• [f4f017c] work on docs action
• [87b51ac] 3.10 seems to pass all tests locally too
• [d23c87a] core: fix test files path
• [155ad23] add ubuntu and py39 back in
• [3d404f0] fix test action typo
• [1c9d2e7] be explicit with local install
• [bf6d878] fix test dir paths
• [18affc8] try non-editable for emmet-core as dependency
• [cbdee94] try different folder structure for tests
• [18c311b] try adding init to tests
• [2e4ad88] add init for builders mobility
• [4af73cf] Skip remaining emmet-core mol tests
• [ee6cb32] Skip mol atomic tests
• [6ec6f45] Skip mol builder tests
• [f274432] add Dockerfile for testing
• [885c7f2] use logger.warning
• [50bb308] Temp skip ES tests
• [58415b1] xfail emmet-core mol tests
• [a027d55] also specific python for mypy and pytest
• [db4a374] try pip install --user
• [238dd17] skip 3.10 for now
• [fea0059] --no-deps for emmet-core and fetch-depth 0
• [a014488] be explicit with python versions
• [e369c75] use pip cache for testing action
• [df5c2cd] try brew/apt for openbabel
• [6eeb732] Automated dependency upgrades (#588)
• [730e6ad] all openbabel and wincertstore deps for testing
• [e4464c7] testing: pip-sync --user
• [9d48ffb] typo fix
• [6acbd76] Add maggma to core test deps
• [5984726] fix missing comma
• [8e4b3a9] Update windows tests
• [6691c47] Pip sync user
• [69995a3] fix flake8 errors
• [5749d8e] update testing action for pip-tools reqs
• [ae84b35] pip-tools for docs requirements
• [d6ec93b] Automated dependency upgrades (#587)
• [000f275] dep upgrade action: add user config
• [3eb4fe1] dep upgrade action: reduce matrix, fetch everything
• [7c38105] dep upgrade action: fix indent
• [224456b] dep upgrade action: use bash shell
• [42608f1] dep ugrade action: add rebase to clean up
• [23f366f] starting pull_request job for dep upgrade action