Version 0.51.3
Commits
- [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
andThermoBuilder
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
- [f529aab] try fixing change detection again
- [185405e] improve detect changes step
- [a9da6be] minor update for dep upgrade action
- [a4733c6] try different way to determine changes for upgrade dep
- [b994c47] commit action only supported on linux
- [a3c9150] fix dep upgrade os condition
- [1781786] separate windows changes check for dep action
- [dd3a487] push dep upgrades to separate branches
- [97e6124] fix files option for dependency commit
- [18d5315] hard-code dependency branch
- [e2faa3a] fix branch name ref
- [ea6a0eb] add test dep to extras_require
- [6794107] add initial req files
- [fa626bf] fix python versions
- [6e3175c] remove req files
- [339df8d] api: use pip-sync and pretend version in Dockerfile
- [bec43c7] use pip-tools in testing action
- [082c22c] use matrix to upgrade dependencies
- [a96a0b9] no root-level req files
- [a351dd3] emmet-builders pip-compile
- [6ee5bb4] emmet-core pip-compile
- [514aff3] Revert custom versioning
- [63e4849] Updated CHANGELOG.md
- [0b4eed6] Updated version file
- [a15cf87] Updated version file
- [d1a127a] Updated version file
- [b81414b] Fix BS and DOS processing with missing fs_id (#575)
- [c2ca7f5] Automated dependency upgrades (#583)
- [3078372] add upgrade-dependencies action; switch core to pip-tools
- [9131828] switch to uvicorn-tschaume and pip-tools
- [bc01e43] api: revert to 3.9
- [d15a52c] emmet-api: python path for 3.11
- [f060ec3] bump python image 3.110.0
- [64fbdbc] Updated CHANGELOG.md
- [6a707ed] Updated version file
- [c2c80af] Updated version file
- [e89bc47] Updated version file
- [2ce555e] Tolerance change (#572)
- [10dc08c] bump python image 3.913.12
- [8b4c2bc] Bump peaceiris/actions-gh-pages from 3.8.0 to 3.9.0
- [48f5c11] Bump pymatgen from 2022.9.21 to 2022.10.22 in /emmet-core
- [abd60c0] Updated CHANGELOG.md
- [52c4a59] Updated version file
- [b666655] Updated version file
- [f82aec3] Updated version file
- [7bdc3d4] Update polar test
- [18f824c] Skip test
- [a3ea7fc] Update spglib req
- [3e64b4f] Force setuptools_scm to search parent dirs (#568)
- [72c5b30] Updated CHANGELOG.md
- [caa5992] Updated version file
- [aef4bb9] Updated version file
- [867e27e] Updated version file
- [31a2262] Linting
- [4e69599] Ensure pds dict is updated properly in ThermoBuilder (#567)
- [e0ef5dc] Updated CHANGELOG.md
- [99c42ee] Updated version file
- [5ba6b58] Updated version file
- [86bcc95] Updated version file
- [d564566] Fix use of
PatchedPhaseDiagram
inThermoBuilder
(#566) - [f79b390] Fix pip install from source (#565)
- [45dfaa2] Updated CHANGELOG.md
- [47b2009] Updated version file
- [b123374] Updated version file
- [bb820c3] Updated version file
- [94906dc] FIx PD chemsys (#563)
- [b676f4b] Updated CHANGELOG.md
- [071e6d5] Updated version file
- [cf0c6ba] Updated version file
- [732adb8] Updated version file
- [93c42f2] Fix thermo builder and phase diagram generation (#562)
- [eac92a3] Updated CHANGELOG.md
- [7ad8b82] Updated version file
- [cd1aa59] Updated version file
- [5682834] Updated version file
- [6e3ee61] Update thermo builder and API (#561)
- [f4ee267] Bump shapely from 1.8.4 to 1.8.5.post1 in /emmet-api
- [25b39fe] Bump fastapi from 0.85.0 to 0.85.1 in /emmet-api
- [57cfc30] Bump ddtrace from 1.5.1 to 1.5.2 in /emmet-api
- [d8c5cce] bump python image 3.913.10
- [5175d1c] Bump ddtrace from 1.5.0 to 1.5.1 in /emmet-api
- [b35ffc2] Update spglib requirement from <2.0.0 to <3.0.0 in /emmet-core
- [1fb2346] Bump typing-extensions from 4.3.0 to 4.4.0 in /emmet-core
- [0809c3a] Updated CHANGELOG.md
- [18aa86f] Updated version file
- [748f839] Updated version file
- [64ca418] Updated version file
- [6de45a8] Fix thermo key in summary (#554)
- [56d683d] Updated CHANGELOG.md
- [137110b] Updated version file
- [c14f95c] Updated version file
- [1776998] Updated version file
- [3340019] Fix spglib req
- [61a0fc6] Ensure proper treatment of static collections (#553)
- [42c1c47] bump python image 3.913.10
- [1a7b7f4] Updated CHANGELOG.md
- [20953b5] Updated version file
- [ff8a55c] Updated version file
- [dc77c12] Updated version file
- [e5fd206] Enable potcar single validation in task doc (#552)
- [e0bf827] Update spglib requirement from <2.0.0 to <3.0.0 in /emmet-core
- [7179ba2] Updated CHANGELOG.md
- [b5f13b6] Updated version file
- [78eecaf] Updated version file
- [a5b881e] Updated version file
- [8f08ce5] [WIP] MGDoc typing change (#543)
- [f6bacdf] Updated CHANGELOG.md
- [a0d75d3] Updated version file
- [69cd09d] Updated version file
- [b0481fb] Updated version file
- [e932138] Properly validate build_date (#550)
- [f350533] Updated CHANGELOG.md
- [1b2d50e] Updated version file
- [4fe4f99] Updated version file
- [bc75f70] Updated version file
- [331595b] Ensure proper de-serilization of orig_input data (#549)
- [a7924eb] Bump ddtrace from 1.4.5 to 1.5.0 in /emmet-api
- [d81fd94] Bump pymatgen from 2022.9.8 to 2022.9.21 in /emmet-core
- [1d21780] Update spglib requirement from <2.0.0 to <3.0.0 in /emmet-core
- [57f851f] Updated CHANGELOG.md
- [5f36d58] Updated version file
- [fb95a6d] Updated version file
- [320d891] Updated version file
- [a171820] Fix database_IDs field in summary (#545)
- [bf89feb] Updated CHANGELOG.md
- [91e9f80] Updated version file
- [5bf1ed8] Updated version file
- [201c1c6] Updated version file
- [448a5ac] Add external database IDs to summary (#544)
- [fc25c8f] bump python image 3.913.9
- [b685fcb] dependabot PRs
- [0462eae] cli: support for feff calcs
- [43a22fb] cli: restore transformations; volumetric only if needed
- [6ec4c58] Revert "Add entries to materials (#538)" (#539)
- [4dff5c7] Add entries to materials (#538)
- [d870fe5] Updated CHANGELOG.md
- [798463a] Updated version file
- [06379bd] Updated version file
- [e75fe65] Updated version file
- [c0e32db] Remove debugging print statement (#529)
- [859538b] Bump fastapi from 0.82.0 to 0.83.0 in /emmet-api
- [68df65b] Bump ddtrace from 1.4.3 to 1.4.4 in /emmet-api
- [76e57ef] Bump pymatgen from 2022.8.23 to 2022.9.8 in /emmet-core
- [fb64056] Bump pydantic from 1.10.1 to 1.10.2 in /emmet-core
- [7bad8c6] Update spglib requirement from <2.0.0 to <3.0.0 in /emmet-core
- [7c2b791] Bump monty from 2022.4.26 to 2022.9.9 in /emmet-core
- [10a8bcd] Updated CHANGELOG.md
- [d15642a] Updated version file
- [1dbfdae] Updated version file
- [951bed9] Updated version file
- [247a4bf] Task API endpoint enhancement (#531)
- [6c5361a] Updated CHANGELOG.md
- [beb3d40] Updated version file
- [824504e] Updated version file
- [c8cfe43] Updated version file
- [282b625] BSON made optional in emmet-core (#530)
- [c6587a8] Updated CHANGELOG.md
- [4a06961] Updated version file
- [e6ec803] Updated version file
- [c947db9] Updated version file
- [d62de3a] Add chunk size to Structure Group Builder (#528)
- [7ed2034] Bump fastapi from 0.81.0 to 0.82.0 in /emmet-api
- [99301bf] Bump ddtrace from 1.4.2 to 1.4.3 in /emmet-api
- [0c38454] Update spglib requirement from <2.0.0 to <3.0.0 in /emmet-core
- [23b0f22] Bump pydantic from 1.8.2 to 1.10.1 in /emmet-core
- [dad3d3e] Updated CHANGELOG.md
- [efab9b8] Updated version file
- [a7d34ed] Updated version file
- [dce6199] Updated version file
- [5a988de] Remove unused maggma import in ChgcarDataDoc module (#523)
- [73548e4] Updated CHANGELOG.md
- [b57faab] Updated version file
- [808a4b9] Updated version file
- [52d1948] Updated version file
- [1d2f0da] Make robocrys and pmg addon packages optional (#522)
- [18b8c6b] Updated CHANGELOG.md
- [6097075] Updated version file
- [7b1d3ae] Updated version file
- [99d84ed] Updated version file
- [cd44a43] Remove get_summary_dict() from InsertionElectrodeDoc (#520)
- [29121c0] Updated CHANGELOG.md
- [5eee72d] Updated version file
- [207a0b2] Updated version file
- [e34d5a7] Updated version file
- [07cfec2] Ensure spglib<2.0.0 (#521)
- [211da5c] Updated CHANGELOG.md
- [3871925] Updated version file
- [7885716] Updated version file
- [d85fc20] Updated version file
- [9c47153] bump python image 3.913.6
- [e261920] Add Dielectric task types to potcar hash ignore (#519)
- [d77b80d] Bump fastapi from 0.80.0 to 0.81.0 in /emmet-api
- [8090a1f] Update spglib requirement from <2.0.0 to <3.0.0 in /emmet-core
- [08014e3] Updated CHANGELOG.md
- [85639c9] Updated version file
- [9ff28b9] Updated version file
- [966d2c4] Updated version file
- [a770e34] Pin pydantic in emmet-core (#515)
- [1ba4ac4] Updated CHANGELOG.md
- [ce6ed65] Updated version file
- [c4ed296] Updated version file
- [cff1696] Updated version file
- [5648066] Migration Graph Builder bug fix (#514)
- [a970b2f] Updated CHANGELOG.md
- [e09f1f3] InsertionElectrodeDoc replace entry.entry_id with entry.data["material_id"] to correctly pull material id after entry changes (#510)
- [b7a57d6] Updated version file
- [cfaa572] Updated version file
- [30ff03f] Updated version file
- [a4c6453] Update materials and summary hints on
composition_reduced
(#513) - [c014118] Bump ddtrace from 1.3.4 to 1.4.2 in /emmet-api
- [f273901] Updated CHANGELOG.md
- [3b88e66] Updated version file
- [8d87316] Updated version file
- [f6ab5de] Updated version file
- [50b8d8c] Add chunk size to thermo (#508)
- [20a7476] dependabot PRs
- [35fa1b4] bump python image 3.913.5
- [e70dc20] Updated CHANGELOG.md
- [84bd7a2] Updated version file
- [3eae71b] Updated version file
- [d7ca180] Updated version file
- [a3d3eeb] Fix spin isnan (#503)
- [c3a2dda] Bump setproctitle from 1.3.1 to 1.3.2 in /emmet-api
- [32a5402] bump python image 3.913.4
- [a07f40d] Updated CHANGELOG.md
- [86f9971] Updated version file
- [92ef724] Updated version file
- [abb1be1] Updated version file
- [694dddf] StructureGroupDoc Pulling Correct Material Id (#500)
- [ae83397] Updated CHANGELOG.md
- [45de8b1] Updated version file
- [41f6e20] Updated version file
- [094a28f] Updated version file
- [f84f446] Expand use of list query parameters for endpoint keys (#499)
- [e5cd614] Updated CHANGELOG.md
- [9e6385e] Updated version file
- [bc4a4ca] Updated version file
- [1ec63bc] Updated version file
- [dfd8821] MGDoc instance method get_distinct_hop_sites (#498)
- [89f95f9] expose port 20001
- [4889d8a] Updated CHANGELOG.md
- [02eb66b] Updated version file
- [a43029d] Updated version file
- [ec6b4a6] Updated version file
- [aeb8a8c] StructureGroupBuilder and StructureGroupDoc minor fixes (#494)
- [33a19d2] Bump ddtrace from 1.3.0 to 1.3.2 in /emmet-api
- [a98a748] Bump setproctitle from 1.3.0 to 1.3.1 in /emmet-api
- [662e393] bump python image 3.913.3
- [3903d8f] bump python image 3.97.22
- [3a3b631] Updated CHANGELOG.md
- [9f42632] Updated version file
- [5c4cc0a] Updated version file
- [5ccc191] Updated version file
- [6626145] Mute thermo compatibility printing (#493)
- [c4132cb] Updated CHANGELOG.md
- [cb76a1d] Updated version file
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