v0.2.3

Version 0.2.3

Commits

• [3634420] Merge pull request #201 from materialsproject/fix-oxidation
• [21df762] fix MPID
• [56dec98] fix tests
• [0f3307d] fix mypy directive outside of function call
• [744fde9] fix mypy issues
• [2ddf348] clean up
• [72daa73] add descriptions and fix types
• [b738071] Use PR labels to generate releases
• [0e57b9b] quote delayed type hint
• [4a1ee8a] fix indent error
• [0a09433] fix docs build
• [c236849] fix class var name clash
• [0071e38] include run_types yaml in distro
• [fa5f834] style clean up
• [1d187e6] Merge pull request #199 from materialsproject/reconcile
• [cb293cd] fix bad structures into oxidation doc test
• [fabbe34] catch warnings from compatability
• [2994cb4] fix counting of chemsys to process
• [03d3512] fix minor conversion bugs
• [8bc1999] add unrecognized task_type
• [ddf6fa1] mark when ismear differs
• [30ce56a] formatting bug
• [b119add] fix misc bugs
• [d7cab8a] update builder names
• [00e4cce] clean up
• [9e47131] compatability will select run_type
• [801f920] add oxidation state builder
• [0791b3b] reraise exception if failure
• [aad5eeb] clean up
• [e74f55f] remove vestige of sandbox
• [d0fc435] jsanitize in process to not bog down main process
• [08db446] add prechunk to thermo and materials
• [870dad4] Add oxidation states to thermo builder
• [8585077] remove deprecation from core since its in builders
• [0210fc2] speed up PD construction
• [97e7fee] Merge branch 'main' into reconcile
• [9082fc4] Merge pull request #198 from materialsproject/oxidation_states
• [4921d69] use defaultdict to average oxidation statees
• [68143e7] udpate name to Doc
• [42bbab2] new oxidation state doc
• [cfc7176] update test since default for use_statics is now True
• [a590c4e] add warnings for kspacing and ismear
• [f929bf9] clean up imports
• [fc8a94c] move use_statics to settings
• [6a5daf4] switch default deprecated tags to setting
• [527c46b] add manual deprecation into validation
• [7bb7485] remove pydash from emmet-core
• [ff57868] add bson to requirements
• [7e85770] remove overlapping requiirements
• [b7f1bf9] remove maggma from emmet-core
• [1fd37d4] make MPID behave more like a string
• [f4e8ec6] fix pydantic type conversion
• [26efbd7] make MPID hashable
• [4f5f85d] Merge pull request #197 from materialsproject/xas
• [03592ab] relax version requirements for now
• [8f3edad] Merge pull request #194 from materialsproject/dependabot/pip/emmet-builders/pydantic-1.8.2
• [9990a50] Merge pull request #193 from materialsproject/dependabot/pip/emmet-core/pydantic-1.8.2
• [f82e423] manually cache since decorated properties not allowed
• [c7e03b9] Bump pydantic from 1.8.1 to 1.8.2 in /emmet-builders
• [c4a0631] Bump pydantic from 1.8.1 to 1.8.2 in /emmet-core
• [1708944] Merge pull request #195 from materialsproject/dependabot/pip/emmet-core/maggma-0.27.0
• [1e301d3] use 3.7 compliant lru_cache
• [3fd4f6b] Merge pull request #196 from materialsproject/dependabot/pip/emmet-core/pymatgen-2022.0.8
• [dcab926] fix some mypy issues
• [df1c926] move XAS logic into doc
• [90d8288] port over XAS generation into document model
• [feea925] Add FEFF Task Doc
• [1263f52] Bump maggma from 0.26.0 to 0.27.0 in /emmet-core
• [51bb0ae] Bump pymatgen from 2022.0.5 to 2022.0.8 in /emmet-core
• [fa66efe] Add Electronic structure and search components (#189)
• [cb97771] switch vasp task_doc to new base
• [88fcc26] add new task doc base
• [2a6b9c3] Merge pull request #186 from materialsproject/dependabot/pip/emmet-core/typing-extensions-3.10.0.0
• [bcbd95f] Bump typing-extensions from 3.7.4.3 to 3.10.0.0 in /emmet-core
• [51704ed] Merge pull request #192 from materialsproject/dependabot/pip/emmet-core/pymongo-3.11.4
• [c51b3c7] action default setup for dependabot
• [08e234c] Bump pymongo from 3.11.3 to 3.11.4 in /emmet-core
• [b9e815a] Merge pull request #191 from materialsproject/dependabot/pip/emmet-core/pymatgen-2022.0.8
• [0a5137a] Bump pymatgen from 2022.0.5 to 2022.0.8 in /emmet-core
• [76bc0e5] test min in a list
• [2c0bcb3] fix dynamic versions
• [f81e6e2] cli: add initial fs_id check (commented out)
• [f5f5913] cli: raise on --task-ids missing
• [14d968b] cli: fix pymatgen root imports
• [56f38b3] Merge pull request #182 from materialsproject/dependabot/github_actions/actions/setup-python-v2.2.2
• [f6fec73] fix mypy
• [3a8ffcb] pycodestyle checks are in flake8 now
• [8b567b6] fix linting
• [76ffb9f] Update MPID
• [15779d3] Fix validation for LDAU
• [cecb131] Fix #183 in jsanitize
• [7f8225f] only consider valid tags
• [3049926] Bump actions/setup-python from v2.2.1 to v2.2.2
• [b67fb41] Merge pull request #180 from materialsproject/dependabot/github_actions/peaceiris/actions-gh-pages-v3.8.0
• [8339d66] Bump peaceiris/actions-gh-pages from v3 to v3.8.0
• [ebcc50b] Merge pull request #178 from jmmshn/elec_dev
• [f2cdc2d] update
• [96d8fbe] deal with nan's
• [03b82b3] update
• [922e93f] updated to be more useful for the API
• [f188b9c] num_steps should be int
• [fb4e0f4] bumped pymatgen
• [28c99cd] bumped pymatgen
• [58b003a] linting
• [1e6d146] typo
• [4ca23cc] allowed sorting by working ion and symmetry.
• [6c891c2] added progress
• [7070bb2] print warning for missing thermo docs
• [402009b] changed default in grouper from -1 back to None
• [2e40a59] changed default in grouper from -1 back to None
• [76ae6a9] fixed typos
• [b60548a] more useful fields
• [c07a7db] num steps int
• [60cfdcd] added elements
• [7dcc4a5] comma
• [d223208] indent
• [d4029e3] working electrode builder
• [b764db4] Merge branch 'elec_dev' of https://github.com/jmmshn/emmet into elec_dev
• [964b05a] fix
• [c0bc566] Merge branch 'elec_dev' of https://github.com/jmmshn/emmet into elec_dev
• [a1edee4] un-mappified builder
• [267e8cf] Merge branch 'elec_dev' of https://github.com/jmmshn/emmet into elec_dev
• [22bdcbf] electrode builder
• [77803b2] update
• [42f05a4] Merge branch 'elec_dev' of https://github.com/jmmshn/emmet into elec_dev
• [3a38e6f] added endpoint ids
• [0549d11] changed group id name
• [bed1f90] Merge branch 'elec_dev' of https://github.com/jmmshn/emmet into elec_dev
• [5f47940] added material ides to the document model
• [2139c36] Merge remote-tracking branch 'origin/main' into elec_dev
• [f2c8a87] fixed query for chemsys
• [30566da] fix linting issues
• [c45f448] use conventional standard structure from VASP
• [ae63060] fix missing test file
• [aaa3942] fix import
• [60cdfdd] Merge pull request #177 from jmmshn/thermo_fixes
• [026bc42] Update emmet-core/emmet/core/vasp/material.py
• [1747828] bug fixes
• [37016f7] Merge pull request #176 from materialsproject/provenance_builder
• [15284a9] fixed get electrode docs back
• [d7c8362] pymatgen 2022
• [35e1669] blk
• [ede2654] blk
• [28e0267] revert
• [30101e6] revert to mp_master
• [6503dcc] Merge branch 'elec_dev' into main
• [b5e2c79] changed pymatgen verion
• [1f74700] Merge branch 'elec_dev' of https://github.com/jmmshn/emmet into elec_dev
• [4f5a0f6] return nothing
• [4acf5cc] fixes
• [13d21b1] updated error message
• [64d3dc8] updated error message
• [aa6692c] updated error message
• [6cee3ff] changed task_id -> material_id
• [d4b4d4e] Merge branch 'main' into elec_dev
• [f72d37f] Merge remote-tracking branch 'jmmshn/main' into main
• [29bb3db] delete spaces
• [7beca8c] wip
• [c23b77b] combined all electrode builders into one file
• [0784751] revert mypy version
• [7dd33fd] working insertion electrode builder
• [9cdf1db] update mypy
• [0df27eb] fix linting
• [1fc3845] revert behavior and change in self-contained PR
• [e3209b9] Fix linting problems
• [5598061] Add provenance builder
• [2783258] Merge branch 'main' into provenance_builder
• [cfd90d7] hot patch for imports
• [618824a] Add provenance settings to build settings
• [f8efbac] clean up
• [637945c] test for provenance from SNLs
• [2be2b1a] Merge pull request #175 from jmmshn/main
• [cea55df] remove stale file
• [528c508] Add method to convert from SNLs
• [c6f415e] add to provenance document
• [bb29757] cli: adjust length of arguments list
• [508c2f7] Merge branch 'main' of https://github.com/jmmshn/emmet into main
• [5f937f3] relaxed enforced typing of input
• [3410530] relaxed enforced typing of input
• [a79b2a4] Add back query to task_validator
• [9a082bc] Merge pull request #174 from materialsproject/settings_update
• [f51232a] linting fixes
• [0bb5b8d] use autoload in builders
• [ee07aaf] hotpatch monty serialization
• [15e5c28] ensure settings can be serialized
• [d15c7c0] remove old metadata
• [23c1d41] add Kspacing to validation
• [ed03f2b] cli: allow restoral of entire blocks
• [1e46dca] cli: remove duplicate tags during parsing
• [3940d01] Bump pymongo from 3.11.2 to 3.11.3 in /emmet-core
• [8392b93] Bump pydantic from 1.7.3 to 1.8.1 in /emmet-core
• [a059d2b] update provenance doc structure
• [c7f8d1d] default bson_compatible types
• [147ab91] clean up
• [af1fb2f] use builder settings
• [7bb81a6] Add builder settings
• [a85acb0] Move more build settings into EmmetBuildSettings
• [07c42a5] use structure_calcs throughout
• [69be808] fix bad import
• [3ed324a] Merge pull request #170 from jmmshn/thermo_fix
• [1b8188f] cli: add snl_metas option for parsing
• [1688542] Merge branch 'master' into thermo_fix
• [c494ba7] cleanup
• [c48bdd7] Merge branch 'thermo_fix'
• [a32f191] serializable builder
• [598cf90] cli: add ntries option for number of jobs
• [18074c0] cli: add reorg flag
• [9c6fe228] cli: also allow res/aflow prefixes
• [89801d1] cli: protect task_type import error
• [b123e8a] fixed validation and setting
• [30142b5] Merge branch 'main' into thermo_fix
• [1128378] Merge branch 'master' into thermo_fix
• [336f269] validator checked
• [9156312] changed electrode back
• [ab3b374] Merge remote-tracking branch 'materialsproject/main' into main
• [28638e4] wor...

Misc bug fixes

v0.2.2

quote delayed type hint

Fix run_type package issue

v0.2.1

include run_types yaml in distro

Major update to emmet-core models

This is the first major release of emmet core models to PyPi to begin the process of standardizing MP deployments on this package.

Release workflow test

v0.1.1-alpha

remove working directory.

New Modular emmet

This is the initial in a series of release designed to break up emmet into more enforceable modules. This also shifts to a document model in which emmet-core defines the interfaces for all other modules that implement the cli, builders, and api.

Reorganization of modules

Major change this release is a reorganization of modules. A number of builders were not VASP specific, but can be used on other calculation codes if the appropriate materials collection is made. The reorg represents this logical distinction.

• moved non VASP builders into a materials module
• Add a site descriptor builder for building materials fingerprints based on order parameters
• Added a site_similarity builder to identify materials that are structurally similar based on the order parameter fingerprint

Third Major Release

Another major release for Emmet. We've had a lot of changes.

• Addition of an MPWorks conversion builder to change the task document style from the old MPWorks code to the new atomate workflow code
• We have a working elasticity builder
• Complete overhaul of the production MP Document builder
• Added a topology builder to get topology from the CHGCar
• Added a SiteDescriptor builder to compute order parameters for structures
• Added a MLBuilder to extract structures for input to machine learning algorithms

Second major release.

Second major release. Will move to monthly releases.

Major changes:

• Added a preliminary Boltztrap Builder
• Added a base tester class to load tasks
• Added SNL test set
• Added Phonon dispersion data builder
• Major updates to electronic structure builder
• Added a builder to generating structures from all tasks to use as base data for machine learning

Initial release of Emmet

This is first release of Emmet. This package will house the data aggregation code used by Materials project to build the production databases that power our website.