v0.84.10rc2

What's Changed

• Alphabetical ID (redo #1178) by @esoteric-ephemera in #1230

Full Changelog: v0.84.10rc1...v0.84.10rc2

v0.84.10rc1

What's Changed

• bring in code from maggma.api to emmet.api by @kbuma in #1267

Full Changelog: v0.84.10rc...v0.84.10rc1

v0.84.10rc

What's Changed

• Bump actions/checkout from 4 to 5 by @dependabot[bot] in #1266
• Automated dependency upgrades by @tschaume in #1265
• Add emmet-archival namespace package, part 1 by @esoteric-ephemera in #1190

Full Changelog: v0.84.9...v0.84.10rc

v0.84.9

What's Changed

• Update depreacted methods in pymatgen graphs by @gpetretto in #1254
• Add NEB schemas by @esoteric-ephemera in #1123
• Bug fixes, continuing PEP585 support, PropertyDoc schema by @esoteric-ephemera in #1253
• Avoid extrapolation in NEB fitting by @gpetretto in #1255
• Automated dependency upgrades by @tschaume in #1251
• NEB task doc refactoring by @esoteric-ephemera in #1256
• Trajectory class updates by @esoteric-ephemera in #1257
• Automated dependency upgrades by @tschaume in #1258
• address robocrys search issues by @kbuma in #1261
• Automated dependency upgrades by @tschaume in #1263
• Bump the pip group across 3 directories with 12 updates by @dependabot[bot] in #1262
• Automated dependency upgrades by @tschaume in #1264

Full Changelog: v0.84.8...v0.84.9

v0.84.9rc

What's Changed

• Update depreacted methods in pymatgen graphs by @gpetretto in #1254
• Add NEB schemas by @esoteric-ephemera in #1123

Full Changelog: v0.84.8...0.84.9rc

v0.84.8

Version 0.84.8

Commits

• [4bb6f72] Fix TaskDoc bugs in latest emmet-core (#1250)
• [076a086] Merge pull request #1246 from materialsproject/emmet-type-annotations-updates
• [3a913e4] fixup mypy directive formatting error
• [b763c1a] pre-commit
• [050eacd] bump black-jupyter rev# in pre-commit conf
• [c9f79d6] Updated CHANGELOG.md
• [8b2574a] upgrade dependencies for deployment
• [96bc8bb] Automated dependency upgrades (#1247)
• [41ab593] doc is read-only for 'types.GenericAlias'
• [77a8c77] update typing annotations to >3.10 convention
• [bcc362a] make all datetime factories consistent to use utcnow func in utils
• [fb4fa77] upgrade dependencies for deployment
• [bca95f1] Automated dependency upgrades (#1241)
• [54b1b43] Updated CHANGELOG.md
• [d0d3100] Merge pull request #1240 from materialsproject/ph2
• [27895a8] mypy
• [ab40a09] add complete phonon dos option and band structure symm line conversion
• [8d744f6] patch phonon test (quantites typo)
• [bf7501d] bump python base image to 3.1112.1
• [a696040] upgrade dependencies for deployment
• [ae3b419] Updated CHANGELOG.md
• [981834f] Automated dependency upgrades (#1238)
• [3d1257b] fix typo, lint
• [49beb39] phonon: method and other queries
• [56382c7] fix mypy issues (#1237)
• [5794c3d] connect to new phonon collection
• [194d3b8] upgrade dependencies for deployment
• [b8040c7] Updated CHANGELOG.md
• [bc73f25] Automated dependency upgrades (#1236)
• [b8f42a2] test with 3.11/3.12
• [074cd61] Merge pull request #1231 from materialsproject/phonon
• [4e069ff] set pa to None on ImportError
• [6289946] Merge branch 'main' into phonon
• [764a534] bump python base image to 3.1112.0
• [bffd821] upgrade dependencies for deployment
• [2d9e2cb] Automated dependency upgrades (#1235)
• [904c7f4] rm py3.10 dep files
• [1c28b0d] bump python in upgrade deps
• [45c8718] add basic phonon doc tests
• [8cc087e] migrate class constructor to from_structure
• [2f78c9a] tweak from_directory parsing, add from files
• [46a1df4] first pass phonon parsing from directory
• [09a77d7] added the from_directory method
• [483aecc] fix phonon property to ensure model dump works, add fields for phonon bs dos doc
• [fa787dd] typo
• [3249fee] initial draft complete revision
• [4c5fe0c] migration for atomate2 phonon doc
• [51f7661] precommit
• [864a7ee] add parquet
• [941412c] move thermo quantities to computed properties
• [43af78f] full draft phonon schemas
• [c003c5b] start phonon doc schema update
• [978c5fb] bump python base image to 3.1111.1
• [37ce757] upgrade dependencies for deployment
• [0b5e906] Automated dependency upgrades (#1227)
• [921f0da] Bump codecov/codecov-action from 5.4.2 to 5.4.3
• [f1f38ad] upgrade dependencies for deployment
• [850e308] Bump codecov/codecov-action from 5.4.0 to 5.4.2
• [c079253] upgrade dependencies for deployment
• [2a4e057] updates to use FileMetadata in discovery (and add lazy md5 calculation) (#1228)
• [0e48a47] upgrade dependencies for deployment
• [3390243] upgrade dependencies for deployment
• [0ca5e7c] Automated dependency upgrades (#1224)
• [2aa5527] Update VASP file discovery (#1223)
• [072e0af] upgrade dependencies for deployment
• [1b3b8ca] upgrade dependencies for deployment
• [1606088] upgrade dependencies for deployment
• [fd55f68] Automated dependency upgrades (#1221)
• [3b093d0] upgrade dependencies for deployment
• [682277d] Define machine learning / MatPES schemas (#1222)
• [d55444f] upgrade dependencies for deployment
• [443ca65] Updated CHANGELOG.md
• [3997b32] Merge pull request #1218 from materialsproject/auto-dependency-upgrades
• [b3807d3] update dependencies for emmet-core (ubuntu-latest/py3.11)
• [9e672a9] update dependencies for emmet-core (ubuntu-latest/py3.10)
• [2458a09] update dependencies for emmet-builders (ubuntu-latest/py3.11)
• [8873044] update dependencies for emmet-builders (ubuntu-latest/py3.10)
• [8cb6881] update dependencies for emmet-api (ubuntu-latest/py3.11)
• [f54333b] update dependencies for emmet-api (ubuntu-latest/py3.10)
• [ede15ac] Updated CHANGELOG.md
• [87316d4] Tweak potcar validation (#1220)
• [2c3cf81] add transport-analysis as optional dependency
• [7d6cea7] upgrade dependencies for deployment
• [8cbc716] Merge pull request #1206 from esoteric-ephemera/parqtraj
• [609fd24] release pmg upper pin
• [c0b077c] Updated CHANGELOG.md
• [993bbd5] Merge pull request #1213 from materialsproject/auto-dependency-upgrades
• [ae9d417] make mpid optional for pydantic models + documental model methods
• [d0bb40d] Merge branch 'main' into auto-dependency-upgrades
• [c60008e] update imports for matcalc
• [5c2afb9] Merge pull request #1209 from mkhorton/patch-4
• [cf63c03] upgrade dependencies for deployment
• [2345587] update dependencies for emmet-core (ubuntu-latest/py3.11)
• [491548f] update dependencies for emmet-core (ubuntu-latest/py3.10)
• [ae2ffb5] update dependencies for emmet-builders (ubuntu-latest/py3.11)
• [2838edf] update dependencies for emmet-builders (ubuntu-latest/py3.10)
• [b8d009a] update dependencies for emmet-api (ubuntu-latest/py3.11)
• [e5f820e] update dependencies for emmet-api (ubuntu-latest/py3.10)
• [88e32cc] Merge pull request #1210 from ktns/fix/syntaxwarning/invalid_escape_sequences
• [8757606] upgrade dependencies for deployment
• [ff2382a] Automated dependency upgrades (#1212)
• [db0af45] Fix SyntaxWarning: invalid escape sequence '\D'
• [8ed147a] remove emmet-core from requirements
• [c371eb3] missing unpin in setup
• [58c5b0d] see if releasing pymatgen pin breaks ci for electronic structure / dos bandgaps, add approx to tests
• [242959a] Project run_type to ensure entries field is correctly constructed
• [d522ea4] mypy fixes
• [8a56542] ensure identifier is only set if not null
• [7829952] Add identifier / extraction by ID to trajectory
• [8603a26] revise to use default pyarrow compression
• [9585150] add pyarrow to extras
• [50548b3] mypy fixes
• [5b17e68] precommit + docstr
• [efecbce] add tests for trajectory including round trip
• [d0d58bf] remove original POTCAR from tests
• [5704a1b] Add trajectory class to adapt between parquet, pymatgen, and ase trajectory standards
• [ab1e34a] upgrade dependencies for deployment
• [393385e] Automated dependency upgrades (#1208)
• [3062789] upgrade dependencies for deployment
• [a0b2780] upgrade dependencies for deployment
• [f884717] Automated dependency upgrades (#1204)
• [7a1d1e4] Updated CHANGELOG.md
• [a2417aa] fix LDA pseudo parsing + parsing of functional names
• [ad7bf58] upgrade dependencies for deployment
• [947ecc8] upgrade dependencies for deployment
• [ea7d0f6] bump python base image to 3.1111.0
• [4733504] Automated dependency upgrades (#1201)
• [be1a58b] Bump codecov/codecov-action from 5.3.1 to 5.4.0
• [06d09e9] upgrade dependencies for deployment
• [b4aa8d3] upgrade dependencies for deployment
• [e6f7942] bump python base image to 3.1110.8
• [4cb085d] upgrade dependencies for deployment
• [8dc33da] Automated dependency upgrades (#1200)
• [581f72d] upgrade dependencies for deployment
• [96fc8d6] upgrade dependencies for deployment
• [ab329de] Automated dependency upgrades (#1198)
• [222bc19] Updated CHANGELOG.md
• [0f38db7] re-add docstring notes re: atomate2
• [4b20351] Revert "update elasticity builder asserts"
• [e9f8e88] Revert "Remove unnecessary indepencence checking (#767)"
• [96b4e93] upgrade dependencies for deployment
• [89a32ed] upgrade dependencies for deployment
• [68f8c0e] Automated dependency upgrades (#1197)
• [f4a8271] ddtrace<3
• [d0e8e98] bump python base image to 3.1110.7
• [e4cdcc8] upgrade dependencies for deployment
• [98ac15c] Automated dependency upgrades (#1191)
• [33a0354] Merge pull request #1194 from esoteric-ephemera/ci_fix
• [afc7495] add upper version pin to pmg in setup
• [6018aa7] pin pymatgen in requirements
• [62141fe] unrelease version pin on openff
• [9cba8ea] unrelease version pin on openff
• [3cb6140] temp version pin on openff ci install, explicit conda-forge channel
• [e9069e5] bump down codecov to see if it fixes ci
• [38d582a] unpin numpy
• [587768c] bump minimum python to 3.10
• [c88809f] upgrade dependencies for deployment
• [9651ac2] upgrade dependencies for deployment
• [d8e8806] Automated dependency upgrades (#1189)
• [16b89c4] Updated CHANGELOG.md
• [8720adb] allow BlessedCalcs model to be populated by name
• [e55efbc] upgrade dependencies for deployment
• [fa089be] Automated dependency upgrades (#1187)
• [cfdbbdc] upgrade dependencies for deployment
• [ca74862] Automated dependency upgrades (#1181)
• [d0cd212] Bump codecov/codecov-action from 5.1.2 to 5.3.1
• [8204967] upgrade dependencies for deployment
• [2508b7b] upgrade dependencies for deployment
• [0f4432a] Merge pull request #1185 from esoteric-ephemera/api
• [9f5a0ef] temporarily bump down pymatgen req - something broken?
• [1e981e4] make mypy happy in api query
• [f44f0fe] update composition stub model to use RootModel
• [ddb895e] upgrade dependencies for deployment
• [ac9a277] upgrade dependencies for deployment
• [96361e4] Automated dependency upgrades (#1179)
• [2746902] api healthcheck
• [200c970] Merge pull request #1176 from esoteric-ephemera/xas_part_2
• [851e939] upgrade dependencies for deployment
• [4e905de] Automated dependency upgrades (#1175)
• [6154b1c] Update xas doc to reflect pymatgen change
• [a1b5ff2] upgrade dependencies for deployment
• [e0edac6] bump python base image to 3.1110.6
• [03e357a] upgrade dependencies for deployment
• [383b389] Automated dependency upgrades (#1172)
• [8dfd66f] remove unnecessary 'dielectric' field
• [c7d7e19] upgrade dependencies for deployment
• [16a20ee] Updated CHANGELOG.md
• [a294022] update es tests to pass meta_structure explicitly
• [32a4668] set summary magnetic ordering on electronic structure docs using provided meta_structure
• [943574d] Merge pull req...

v0.84.7

What's Changed

• New trajectory class with parquet rountrip functionality by @esoteric-ephemera in #1206
• add transport-analysis as optional dependency to emmet-core by @tsmathis in #1219
• Tweak potcar validation by @esoteric-ephemera in #1220
• Automated dependency upgrades by @tschaume in #1218
• Define machine learning / MatPES schemas by @esoteric-ephemera in #1222
• Automated dependency upgrades by @tschaume in #1221
• Update VASP file discovery by @esoteric-ephemera in #1223
• Automated dependency upgrades by @tschaume in #1224
• updates to use FileMetadata in discovery (and add lazy md5 calculation) by @kbuma in #1228
• Bump codecov/codecov-action from 5.4.0 to 5.4.2 by @dependabot in #1225
• Bump codecov/codecov-action from 5.4.2 to 5.4.3 by @dependabot in #1233
• Automated dependency upgrades by @tschaume in #1227
• Automated dependency upgrades by @tschaume in #1235
• [WIP] Update phonon schema by @esoteric-ephemera in #1231
• Automated dependency upgrades by @tschaume in #1236
• fix ci issues from mypy version bump by @esoteric-ephemera in #1237
• Automated dependency upgrades by @tschaume in #1238
• fix phonon test typos by @esoteric-ephemera in #1239
• Expand phonon schema to intake CompletePhononDos by @esoteric-ephemera in #1240
• Automated dependency upgrades by @tschaume in #1241
• make all datetime factories consistent to use utcnow func in utils by @tsmathis in #1245
• Automated dependency upgrades by @tschaume in #1247

New Contributors

• @kbuma made their first contribution in #1228

Full Changelog: v0.84.6...v0.84.7

0.84.7rc4

What's Changed

• Automated dependency upgrades by @tschaume in #1238
• fix phonon test typos by @esoteric-ephemera in #1239
• Expand phonon schema to intake CompletePhononDos by @esoteric-ephemera in #1240

Full Changelog: 0.84.7rc3...0.84.7rc4

0.84.7rc3

What's Changed

• Automated dependency upgrades by @tschaume in #1236
• fix ci issues from mypy version bump by @esoteric-ephemera in #1237

Full Changelog: 0.84.7rc2...0.84.7rc3

0.84.7rc2

What's Changed

• Define machine learning / MatPES schemas by @esoteric-ephemera in #1222
• Automated dependency upgrades by @tschaume in #1221
• Update VASP file discovery by @esoteric-ephemera in #1223
• Automated dependency upgrades by @tschaume in #1224
• updates to use FileMetadata in discovery (and add lazy md5 calculation) by @kbuma in #1228
• Bump codecov/codecov-action from 5.4.0 to 5.4.2 by @dependabot in #1225
• Bump codecov/codecov-action from 5.4.2 to 5.4.3 by @dependabot in #1233
• Automated dependency upgrades by @tschaume in #1227
• Automated dependency upgrades by @tschaume in #1235
• [WIP] Update phonon schema by @esoteric-ephemera in #1231

New Contributors

• @kbuma made their first contribution in #1228

Full Changelog: v0.84.7rc1...0.84.7rc2