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] working Thermo builder, some e_above_hull still look wierd
- [07d34ef] working Thermo builder, some e_above_hull still look wierd
- [fb2f5b5] fixed thermo, changed thermo.entries to ComputedStructureEntry
- [16baf19] Merge remote-tracking branch 'materialsproject/main' into thermo_fix
- [e0f3408] removed sandboxes
- [0704e78] Merge remote-tracking branch 'origin/master'
- [769e51a] post_init
- [ef884a6] fixes
- [5a1a036] Merge pull request #169 from materialsproject/validation-update
- [d4ed351] bad variable name
- [010bfdb] update core settings docs
- [d19b301] update validation builder for manual deprecation
- [24127dc] add builder specific settings
- [99f560e] fix defaults in task doc
- [245bf47] update validator for SCF gradient
- [f6cce6c] use prop not default
- [3242d1c] Add Max SCF Validation
- [953849e] update workflow for branch name change
- [4c03ab7] Merge branch 'main'
- [6f3c994] due to removed stubs
- [ec8ac3d] Merge remote-tracking branch 'materialsproject/main'
- [ef104bd] Merge pull request #162 from jmmshn/master
- [f0689b5] Merge pull request #167 from materialsproject/MPID-type
- [ad657f1] fix MPID
- [6b4af84] test to check ordering of two MPIDs
- [9222ee5] fix mypy issues
- [70e5f1f] lint cleanup
- [7b5e417] update docs to use MPID
- [9b45b56] new MPID type
- [032f783] expected MPID behavior
- [fa2eca1] Bump pymatgen from 2021.2.14 to 2021.2.16 in /emmet-core
- [0ebec4c] Merge remote-tracking branch 'materialsproject/master'
- [c0bb963] Merge pull request #163 from jmmshn/elec_dev
- [d588bd9] Update emmet-builders/emmet/builders/materials/electrodes.py
- [b5c153e] Merge pull request #165 from materialsproject/remove-stubs
- [0f0cd36] install requirements including the right version of monty
- [8e5310f] fix mypy issue
- [c4d0c15] fix composition validators
- [7a4f692] fix imports
- [3121a88] remove stubs
- [d6d9f2c] remove stubs from core
- [a5e2626] remove stubs from docs
- [94dde9a] remove stubs
- [ff263f2] move composition stub to core
- [fecc5a9] move math
- [61db5cc] update monty
- [f08c578] run_stats core fix
- [c17091a] energy for the entries
- [c99993c] typo
- [bd71564] made structure grouper work with material_ids
- [baef399] added support for unrecognized task_type, and try except for materials doc creation with warning
- [2e64c09] Bump pymatgen from 2020.12.31 to 2021.2.14 in /emmet-core
- [7aa5e21] Merge pull request #148 from jmmshn/s_group
- [ddf380d] add query on the material db
- [572a4cb] jsantize
- [93be748] jsantize
- [2012d20] update
- [90d025a] using elecdoc
- [2870c8c] using elecdoc
- [cbb5ae2] using elecdoc
- [8a8a2ec] using elecdoc
- [8cb5dc7] working electrode builder
- [11de9c2] tested structure grouping builder
- [03c9d16] updated update
- [70b1fd4] added working sgroup builder
- [4b98a19] added electrode builder
- [b9c52fd] added electrode builder
- [1fdeaae] cleanup
- [0a30873] cleanup
- [45cef33] cleanup
- [102ca37] cleanup
- [84c33d6] reformat
- [1578ce6] working structure grouping document and tests
- [6207674] Merge remote-tracking branch 'materialsproject/master' into s_group
- [93bcbd9] Merge branch 'electrode_doc' into s_group
- [e30cbf2] Merge pull request #149 from jmmshn/electrode_doc
- [3841e6a] tests cleanup
- [c81d6a0] tests cleanup
- [5e6c9fb] tests cleanup
- [daceb18] tests cleanup
- [783f8f4] Elements
- [efb7b7e] Elements
- [601ff63] Merge remote-tracking branch 'materialsproject/master' into electrode_doc
- [bb644c8] updated prec
- [5c7ae13] Bump maggma from 0.25.0 to 0.26.0 in /emmet-core
- [fb66618] Bump pybtex from 0.23.0 to 0.24.0 in /emmet-core
- [d9141f2] Merge remote-tracking branch 'materialsproject/master' into s_group
- [bc6824b] same typo
- [1a385fc] Merge remote-tracking branch 'materialsproject/master' into electrode_doc
- [987507f] Bump pymatgen from 2020.12.18 to 2020.12.31 in /emmet-core
- [1eff36a] testing
- [0e8a199] testing
- [6fa1c99] Bump pymatgen from 2020.4.29 to 2020.12.18 in /emmet-core
- [40e56e1] Bump actions/setup-python from v2.1.4 to v2.2.1
- [2aa3b7a] copied testfiles over
- [825e3db] copied testfiles over
- [3a4f5fe] length
- [bb9c5c9] length
- [d5d294f] length
- [2a703e4] length
- [e0e6da8] length
- [c43ac89] testfile location
- [8e2180c] moved test
- [989c774] Merge remote-tracking branch 'materialsproject/master' into electrode_doc
- [5a62430] moved test
- [377bba5] mypy
- [f5c74d3] black
- [a5f259b] black
- [2484e5f] pmg version
- [c4918af] pmg version
- [d174c3c] intermediate model to store the result of structure matching
- [d88fa51] fix setuptools_scm
- [9857615] import from init
- [3d15edf] typo
- [0e38b84] added framework and lu
- [9e0da7a] working document model and tests
- [fce294d] working document model and tests
- [56593fe] added electrode document models
- [4c61421] use manual import sorting
- [2bee550] merge composition back into entries stub
- [2dc1e3e] fix validation with import order
- [94fa5ed] better deprecation enum
- [82a4437] fix mypy issues
- [a2c5dee] use ComputedStructureEntries
- [9e9eccd] make computed structure entry stub
- [0d0150e] bare branch
- [e04688a] cleanup
- [5061028] cleanup
- [11b4349] cleanup
- [642e0fe] cleanup
- [1ec5a4c] Merge branch 'master' into s_group
- [c6ea5b7] split electrode builder into two parts
- [62db461] mark thermo test as expected fail because of pymatgen bug
- [89f61e9] remove sandboxes
- [1ddeacb] fix PropertyDoc
- [93658da] fix default generator
- [053ce9b] remove VASP special tags since it's not being used.
- [24e333a] add XRDDoc
- [351f899] fix stub
- [1b08f92] test for XRD docs
- [dbcb4fa] run isort
- [eb1d5fd] add isort to precommit
- [0ef6814] use PyObject to load inputsets
- [9da7d9c] move material property out of material doc
- [a749186] make aspherical a common level tag
- [d69cb52] add stub for XRD pattern
- [6bd779b] Bump pymongo from 3.11.1 to 3.11.2 in /emmet-core
- [dd54664] Bump pydantic from 1.7.2 to 1.7.3 in /emmet-core
- [7e03b3d] Bump maggma from 0.24.2 to 0.25.0 in /emmet-core
- [8fe3af6] updated builder
- [8758cb9] removed sandbox from electrode builder
- [74d2650] removed sandbox from electrode builder
- [97a242f] removed sandbox from electrode builder
- [d1b4265] removed sandbox from electrode builder
- [083a604] Bump pymongo from 3.11.0 to 3.11.1 in /emmet-core
- [5ab5630] Bump pydantic from 1.6.1 to 1.7.2 in /emmet-core
- [285d1a0] Bump maggma from 0.23.3 to 0.24.2 in /emmet-core
- [470df6e] Bump actions/checkout from v2.3.3 to v2.3.4
- [90a31c6] Bump monty from 3.0.2 to 4.0.2 in /emmet-core
- [419d3a0] Merge pull request #141 from materialsproject/static-gen-run_types
- [1b673de] mypy can't get this right so let's surrpress this warning
- [e794814] use try/except rather than search for files
- [903d4df] fix breaks in tests from ValueEnum
- [f25c267] add back utility functions to generate enums
- [e3e3d73] initial commit of static types
- [7b1fde7] generate static enums
- [5ce2ab9] remove old dynamic enums
- [bd28b91] Merge pull request #132 from utf/sanitize-enum
- [564318d] Merge pull request #131 from utf/use-lattice-stub
- [e65daae] cli: improve doc size reduction @utf
- [7284859] added builder to popluate URL data for references
- [9e0a47f] Sanitize Enums
- [3d069e0] store volumetric data @jmmshn @rkingsbury
- [60d9c14] cli: fall back on full task_id distinct
- [c8f4aa4] Use lattice stub
- [27a51a7] cli: absolute path to GARDEN
- [65e54e3] fix create_model usage
- [6c0b262] test document serialization
- [4f93fea] use strings instead of enums in init
- [9f1950d] shouldn't need jsanitize in test anymore
- [7c60ccb] switch to ValueEnum in models
- [e7ba9e2] Add ValueEnum
- [2e1fdbb] add test for materials builder serialization and actually fix it
- [4b375c4] fix materials serialization?
- [cb26342] add update_targets
- [bc6b1fc] Revert "ensure enums saved as values"
- [8749fbf] Merge branch 'master' of github.com:materialsproject/emmet
- [8de0c00] ensure enums saved as values
- [ad3b8d6] remove dangling print
- [1c9dbd8] update materialsbuilder to work with new docs
- [bdb28a5] use structure metadata to get all metadata into task doc
- [61fd349] fix serialization for monty-esque classes such as Composition.
- [6df440f] test for materials builder
- [ae281ee] add parse_chgcar/aeccar flags @jmmshn
- [9e29c0f] Add maggma to core requirements
- [07cb8a4] fix linting issue
- [5ee35fd] test computed entries
- [af9e02c] more sandbox tests
- [0398185] import cleanup
- [9c0c9f8] dynamic sandboxing via tags
- [8702d8c] move vasp tasks and test for sandboxing
- [2e6e7f5] better description for sandbox tags
- [1847bb1] simple test for validation builder
- [4958255] run isort
- [a59b1df] move core task_validation to doc level
- [61d03f0] add hooks for global settings
- [b102c6d] move DocEnum
- [2039f0b] implement validation at doc level
- [663b407] remove new task doc
- [d3b0163] test validation
- [db92748] remove repeat settings
- [4fe29bc] update thermo tests
- [8cbe038] cli: missed a spec_or_dbfile var
- [08a4056] Bump typing-extensions from 3.7.4.2 to 3.7.4.3 in /emmet-core
- [25a909e] Bump pymongo from 3.10.1 to 3.11.0 in /emmet-core
- [8b66381] Bump pybtex from 0.21 to 0.23.0 in /emmet-core
- [c999fe2] Revert "update pymatge"
- [fd26c55] Merge branch 'master' of github.com:materialsproject/emmet
- [ccf2842] update pymatge
- [432ce09] Bump actions/setup-python from v1 to v2.1.4
- [166fbc8] Bump actions/checkout from v1 to v2.3.3
- [70c9348] fix polar mypy issues
- [2645959] move mypy back to testing job
- [d958040] update requirements
- [8173421] auto-merge dependabot updates
- [7c8ed79] fix some mypy issues
- [485b672] move mypy to linting
- [e5407ad] update dependabot
- [63dc354] new pre-commit
- [6924b04] Merge branch 'master' of github.com:materialsproject/emmet
- [3bb81df] more reasonable eneriges
- [9d45967] remove bad import
- [6ef4c8b] use value to make full calc_type
- [4945ac7] enable instantiating partial task doc
- [c7f9a2e] fix property origins
- [149fc44] move calc_type tests
- [5dde4e1] tests for materials doc
- [5f1a5dc] Merge pull request #119 from materialsproject/cli
- [97e5a8b] cli: init VaspCalcDb from db.json @jmmshn
- [6777700] switch to generator method
- [9417961] cli: fix task_types import (closes #121)
- [5766b1b] Merge remote-tracking branch 'origin/master' into cli
- [0a1aaef] Add settings for materials doc building
- [ba879e8] imports cleanup
- [aa9009b] incorporate materials doc building into main model
- [40ce4c4] fix test_dir scope
- [ece4173] move task back to old format and store new format
- [9896e2a] test chemsys_utils
- [6dc87a9] test_dir as fixture
- [4b60abe] remove large bad test files
- [db0dae8] fix mypy issues
- [a0edd5a] check for enums
- [4eca0c1] fix imports
- [e304af3] fix lint and testing issues
- [99459db] add computed entry and remove comment
- [83591d0] remove cyclic import
- [1941c94] fix validation issues
- [8690a9e] test thermo from_entries
- [b0e2f82] fix DocEnum
- [971a446] fix entries type hint
- [25444b7] add test for from_composition
- [aee0e5f] add from_composition
- [6d82383] fix tests
- [903077d] store material_id as entry_id and task_id in data
- [65776de] base process_items
- [1aac88d] properly deal with sandboxing
- [0425132] clean up add generator function
- [348b7ff] Add get_entries
- [d33d7ae] finish get_items
- [f484a2e] helper methods to find docs to update
- [5fc38c3] scaffold thermo
- [335f929] ensure core is possible in sandboxing
- [6f78510] convert tags to sandboxes in builder
- [bce263f] fix imports
- [1740049] include entries in doc
- [c8f7674] store entry in VASP materials builder
- [b3617b2] add entries in to VASP Materials Doc
- [01667df] update ComputedEntry
- [295ab37] conver to CalcType enum
- [8c8a95a] move qual score to settings
- [d9938ea] add chemsys permutations to utils
- [526c1e1] clean old materials in case sandboxes split
- [7fca789] update task_tagger to task_validator
- [d63b2cd] build material per sandbox set
- [215437e] clean up materials doc