CHANGELOG.md

Changelog

Unreleased

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Implemented enhancements:

• [Feature Request]: Store the number of electronic steps taken per ionic step #1065

v0.84.6rc3 (2025-01-09)

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Fixed bugs:

• [Bug]: All values in the run_stats entry are 0 #1165

Merged pull requests:

• Update how summary magnetic ordering is determined for electronic structure docs #1171 (tsmathis)
• Automated dependency upgrades #1170 (tschaume)
• Automated dependency upgrades #1169 (tschaume)
• Correct typing of TaskDoc.run_stats, add number of electronic steps per ionic step to TaskDoc #1167 (esoteric-ephemera)
• Automated dependency upgrades #1163 (tschaume)
• Automated dependency upgrades #1162 (tschaume)

v0.84.6rc2 (2024-12-20)

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v0.84.6rc1 (2024-12-20)

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Merged pull requests:

• Automated dependency upgrades #1161 (tschaume)

v0.84.6rc0 (2024-12-19)

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Merged pull requests:

• Automated dependency upgrades #1160 (tschaume)
• Configure query on request #1073 (yang-ruoxi)

v0.84.5 (2024-12-19)

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Merged pull requests:

• Automated dependency upgrades #1159 (tschaume)
• Automated dependency upgrades #1157 (tschaume)

v0.84.4 (2024-12-12)

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v0.84.3 (2024-12-12)

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Merged pull requests:

• Automated dependency upgrades #1155 (tschaume)
• Automated dependency upgrades #1154 (tschaume)
• Automated dependency upgrades #1153 (tschaume)

v0.84.3rc5 (2024-12-03)

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v0.84.3rc6 (2024-12-03)

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v0.84.3rc3 (2024-12-03)

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Closed issues:

• [Feature Request]: Make OpenBabel optional for molecule metadata #1149
• [Feature Request]: PEP 625 Compatibility #1148

Merged pull requests:

• Update release workflow to support PEP 625 for source distribution file names #1152 (tsmathis)
• Make species hash and coord hash optional in MoleculeMetadata #1151 (Andrew-S-Rosen)
• Fix serialization issue in XASDoc #1146 (esoteric-ephemera)
• Automated dependency upgrades #1143 (tschaume)

0.84.3rc4 (2024-11-21)

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Merged pull requests:

• expand run type check to include r2SCAN entries #1145 (tsmathis)
• Automated dependency upgrades #1142 (tschaume)
• update pymatgen dependency #1141 (yang-ruoxi)
• Automated dependency upgrades #1140 (tschaume)
• Automated dependency upgrades #1139 (tschaume)
• Automated dependency upgrades #1138 (tschaume)
• Automated dependency upgrades #1136 (tschaume)

0.84.3rc3 (2024-10-18)

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Merged pull requests:

• Automated dependency upgrades #1134 (tschaume)
• Automated dependency upgrades #1132 (tschaume)
• Automated dependency upgrades #1130 (tschaume)
• Run CI enum generation on forks outside MP #1129 (esoteric-ephemera)
• Feat: Add run types for GW calculations #1105 (yanghan234)

v0.84.3rc2 (2024-10-10)

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Closed issues:

• pydantic.config.Extra is deprecated, use literal values instead (e.g. extra='allow') #1119

Merged pull requests:

• Fix TaskDoc.task_type #1128 (esoteric-ephemera)
• Fix for MaterialsBuilder when TaskDoc.tags is None #1124 (mkhorton)
• Replace relocated GrainBoundary import #1122 (DanielYang59)
• Remove deprecated Extra.allow from document models #1121 (tsmathis)
• Automated dependency upgrades #1120 (tschaume)
• Improve error handling in SymmetryData #1118 (mkhorton)
• update elasticity builder asserts #1117 (tsmathis)
• add completed_at field (+run_stats) to TaskDoc as root fields #1116 (tsmathis)
• Automated dependency upgrades #1115 (tschaume)
• Automated dependency upgrades #1114 (tschaume)

v0.84.3rc (2024-09-24)

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Merged pull requests:

• Automated dependency upgrades #1113 (tschaume)
• update "R2SCAN" to "r2SCAN" to match enum convention #1112 (tsmathis)
• Automated dependency upgrades #1111 (tschaume)

v0.84.2 (2024-09-20)

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Merged pull requests:

• Change name of interchange_meta -> mol_specs and add structure to MDTaskDocument #1110 (orionarcher)
• Automated dependency upgrades #1109 (tschaume)

v0.84.2rc10 (2024-09-19)

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Merged pull requests:

• make calc type enums IgnoreCase #1108 (tsmathis)
• Automated dependency upgrades #1107 (tschaume)

v0.84.2rc9 (2024-09-19)

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Merged pull requests:

• Reverting MPCules PR #926 #1106 (tschaume)

v0.84.2rc8 (2024-09-19)

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Fixed bugs:

• [Bug]: Molecules calc types still trying to import missing enums #1089
• fix logic bug in batch_id validatoin #1091 (tsmathis)

Merged pull requests:

• Update enums actions #1104 (tsmathis)
• Replace | with Union in OpenMM flow #1103 (orionarcher)
• Automated dependency upgrades #1100 (tschaume)
• force dynamic enum generation for emmet-core #1097 (tsmathis)
• Automated dependency upgrades #1096 (tschaume)
• Generate enums in Github Actions #1095 (tschaume)
• linting for qchem #1093 (tsmathis)
• Qchem enums #1092 (tsmathis)
• Automated dependency upgrades #1090 (tschaume)
• Refactor and small updates to OpenMM and OpenFF task documents #1087 (orionarcher)
• Automated dependency upgrades #1086 (tschaume)
• Add convenience util func for generating robocrys descriptions #1076 (tsmathis)
• Remove unnecessary indepencence checking #767 (mjwen)

v0.84.2rc7 (2024-09-04)

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Fixed bugs:

• [Bug]: Hitting Tab or Enter to pop-up suggestion does nothing if HTML tag started with less-than character (<) #1081

Merged pull requests:

• add missing mypy directives for electronic structure #1085 (tsmathis)
• Automated dependency upgrades #1082 (tschaume)
• Automated dependency upgrades #1080 (tschaume)
• Automated dependency upgrades #1079 (tschaume)
• Automated dependency upgrades #1078 (tschaume)
• uvicorn was moved into an optional import in maggma #1077 (tsmathis)
• Automated dependency upgrades #1069 (tschaume)
• [WIP] Large structural changes to MPcules #926 (espottesmith)

v0.84.2rc6 (2024-08-20)

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Merged pull requests:

• Further bug fix for legacy task documents with no calcs_reversed field #1075 (esoteric-ephemera)

v0.84.2rc5 (2024-08-19)

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Merged pull requests:

• add checks for TaskDoc's model_post_init #1074 (tschaume)

v0.84.2rc4 (2024-08-09)

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Merged pull requests:

• make sure hubbards fields get added to entries for mats doc #1072 (tsmathis)
• add dielectric + optical absorption coeff to CalculationOutput model #1070 (tsmathis)

v0.84.2rc3 (2024-08-01)

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Closed issues:

• [Feature Request]: Remove strict version pin on pymatgen #1020

Merged pull requests:

• incorrect type hint for run_id in builder_meta #1068 (tsmathis)
• Automated dependency upgrades #1067 (tschaume)
• Automated dependency upgrades #1066 (tschaume)
• Automated dependency upgrades #1064 (tschaume)
• Automated dependency upgrades #1061 (tschaume)

v0.84.2rc2 (2024-07-23)

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Fixed bugs:

• [Bug]: emmet-core pymatgen pin #1052
• [Bug]: Phonon docs fail to JSON serialize with json.dump(cls=MontyEncoder) #1050

Merged pull requests:

• Automated dependency upgrades #1059 (tschaume)
• task validation test fix #1058 (tsmathis)
• Mypy directives and type hinting for [Core, Builders, API] #1057 (tsmathis)
• Defect #1056 (jmmshn)

v0.84.2rc (2024-07-08)

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Closed issues:

• [Help Wanted]: Can not parse trajectory of VASP optimization directory #1021

Merged pull requests:

• MaterialsDoc - add early check for validity of tasks for better error reporting #1048 (tsmathis)
• conditional check for existence of taskdoc.input.parameters in MaterialsDoc #1047 (tsmathis)
• Automated dependency upgrades #1043 (tschaume)
• Change pull_request to run_id in builder_meta #1041 (tsmathis)

v0.84.1 (2024-06-25)

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Merged pull requests:

• Standardize TaskDoc input fields #1040 (esoteric-ephemera)

v0.84.0 (2024-06-20)

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Closed issues:

• Bug: Wrong run_type report on r2SCAN run #960

Merged pull requests:

• Automated dependency upgrades #1036 (tschaume)
• Automated dependency upgrades #1034 (tschaume)
• Ensure run, calc, and task types are always refreshed in TaskDoc #1033 (esoteric-ephemera)
• Add validator to address VASP change #1030 (mkhorton)
• Update validation doc to use TaskDoc + add nelements and symmetry_number as fields in document model #1026 (tsmathis)

v0.83.9 (2024-06-12)

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Merged pull requests:

• Automated dependency upgrades #1032 (tschaume)
• Automated dependency upgrades #1029 (tschaume)
• Automated dependency upgrades #1025 (tschaume)
• Automated dependency upgrades #1024 (tschaume)
• Automated dependency upgrades #1023 (tschaume)
• Automated dependency upgrades #1017 (tschaume)

v0.83.8 (2024-06-03)

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v0.83.7 (2024-05-31)

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Merged pull requests:

• setup.py fixes to include mp_potcar_stats in emmet-builders package #1019 (tsmathis)
• Refactor Taskdoc.orig_inputs.potcar and bug fix #1018 (esoteric-ephemera)
• Automated dependency upgrades #1012 (tschaume)

v0.83.6rc3 (2024-05-21)

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Merged pull requests:

• TaskDoc refactor #971 (esoteric-ephemera)

v0.83.6rc2 (2024-05-13)

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Merged pull requests:

• add default long description text for emmet-core #1013 (tsmathis)

v0.83.6rc (2024-05-09)

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Merged pull requests:

• Change default values in document model for TaskDocument.output.stress/forces #1011 (tsmathis)
• Automated dependency upgrades #1009 (tschaume)
• Automated dependency upgrades #1002 (tschaume)
• Automated dependency upgrades #1000 (tschaume)
• move undeform_structure function to core utils #999 (tsmathis)

v0.83.1 (2024-05-02)

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v0.83.6 (2024-05-02)

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v0.83.5 (2024-05-02)

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v0.83.4 (2024-05-02)

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v0.83.3 (2024-05-02)

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v0.83.2 (2024-05-02)

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Merged pull requests:

• Automated dependency upgrades #998 (tschaume)

v0.83.0 (2024-04-30)

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Merged pull requests:

• Add sorting back to summary #997 (munrojm)

v0.82.2 (2024-04-17)

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Merged pull requests:

• Automated dependency upgrades #993 (tschaume)
• Automated dependency upgrades #991 (tschaume)
• Automated dependency upgrades #985 (tschaume)
• Additional updates to ClassicalMD Schemas #984 (orionarcher)
• Automated dependency upgrades #983 (tschaume)
• Automated dependency upgrades #979 (tschaume)
• Automated dependency upgrades #978 (tschaume)

v0.82.1 (2024-04-03)

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Merged pull requests:

• Revive ValueEnum.as_dict method #974 (esoteric-ephemera)
• Automated dependency upgrades #969 (tschaume)

v0.82.0 (2024-04-01)

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Merged pull requests:

• Add schema for atomate2 classical_md workflows #975 (orionarcher)

v0.81.1 (2024-03-26)

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v0.81.0 (2024-03-25)

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Closed issues:

• Q-Chem Bug: There should not be a check on supported basis sets and functionals #933

Merged pull requests:

• Fix potcar checking #972 (esoteric-ephemera)

v0.80.0 (2024-03-20)

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Merged pull requests:

• Changes for tackling the LevelOfTheory errors #970 (rdguha1995)

v0.79.0 (2024-03-20)

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Closed issues:

• Bug: Information is lost on Pydantic .model_dump() in TaskDoc #959
• Bug risk in CLI #958

Merged pull requests:

• replace check for potcar hash with check for potcar summary stats #966 (tsmathis)
• Automated dependency upgrades #961 (tschaume)

v0.78.7 (2024-03-02)

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Merged pull requests:

• Fix hydrogen element injection in anonymous formula queries #957 (munrojm)
• Automated dependency upgrades #956 (tschaume)

v0.78.2 (2024-03-01)

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v0.78.6 (2024-03-01)

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v0.78.5 (2024-03-01)

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v0.78.4 (2024-03-01)

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v0.78.3 (2024-03-01)

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Merged pull requests:

• Fix docs wflow python version #948 (munrojm)

v0.78.1 (2024-02-29)

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v0.78.0 (2024-02-29)

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Fixed bugs:

• PydanticImportError: BaseSettings has been moved to the pydantic-settings #768

Closed issues:

• [conda package] missing dependence on custodian #890

Merged pull requests:

• Fix blessed calcs projection #947 (munrojm)
• Provenance created_at fix #946 (munrojm)
• Add magnetic_moments field to InputDoc #945 (mattmcdermott)
• Fix JSON serialization of ValueEnums #944 (Andrew-S-Rosen)
• Automated dependency upgrades #943 (tschaume)
• Automated dependency upgrades #942 (tschaume)

v0.78.0rc4 (2024-02-16)

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Merged pull requests:

• Temp endpoint removal #941 (munrojm)
• Automated dependency upgrades #940 (tschaume)
• Fixed TaskDoc for vasp_ml MD calculations. #939 (davidwaroquiers)
• Automated dependency upgrades #938 (tschaume)
• Correct typing of TaskDoc.transformations field #937 (esoteric-ephemera)
• added store_onsite_density_matrices option issue atomate2 #671 #925 (JonathanSchmidt1)

v0.78.0rc3 (2024-02-14)

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Merged pull requests:

• Small key endpoint related bug fixes #936 (munrojm)

v0.78.0rc2 (2024-02-13)

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Merged pull requests:

• Remove single ID endpoints #935 (munrojm)
• Automated dependency upgrades #934 (tschaume)
• Automated dependency upgrades #931 (tschaume)

v0.78.0rc1 (2024-02-08)

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Closed issues:

• Bug: Q-Chem's TaskDoc.from_directory does not properly parse enthalpy or entropy (or frequency modes) #930
• Bug: Q-Chem's TaskDoc.from_directory does not work with a custom directory #929

v0.77.1 (2024-02-07)

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Closed issues:

• Serialzation issues with ValueEnum #919

Merged pull requests:

• Resolving Issues #929 and #930 #932 (rdguha1995)

v0.77.0 (2024-01-23)

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Merged pull requests:

• Allow ULID for MPIDS #928 (jmmshn)
• Automated dependency upgrades #927 (tschaume)
• Remove 'model_' from ML doc field names #924 (tsmathis)
• Automated dependency upgrades #923 (tschaume)

v0.76.2 (2024-01-11)

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v0.76.1 (2024-01-11)

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Merged pull requests:

• Minor patch to electrode #922 (jmmshn)

v0.76.0 (2024-01-10)

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Merged pull requests:

• Automated dependency upgrades #921 (tschaume)
• Tweaks in TaskDoc.From_directory for handling chem directories coming from automata and also from manual qchem calculations #913 (rdguha1995)

v0.75.3 (2024-01-08)

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Merged pull requests:

• Automated dependency upgrades #920 (tschaume)

v0.75.2 (2024-01-05)

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v0.75.1 (2024-01-03)

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Merged pull requests:

• Automated dependency upgrades #915 (tschaume)
• Automated dependency upgrades #912 (tschaume)

v0.75.0 (2023-12-14)

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Merged pull requests:

• Automated dependency upgrades #911 (tschaume)
• Automated dependency upgrades #908 (tschaume)
• [WIP] PR: Construction of a QChem TaskDoc which can eventually replace the atomate(1) drones.py functionality #811 (rdguha1995)

v0.74.8 (2023-12-05)

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Merged pull requests:

• Small speed related changes #910 (munrojm)

v0.74.7 (2023-12-05)

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v0.74.6 (2023-12-05)

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Merged pull requests:

• Transition wildcard chemsys queries to comp reduced #909 (munrojm)

v0.74.4 (2023-11-28)

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v0.74.5 (2023-11-28)

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Merged pull requests:

• Fix summary hint scheme for excluding elements #906 (munrojm)
• Automated dependency upgrades #904 (tschaume)

v0.74.3 (2023-11-27)

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Merged pull requests:

• Ensure RunType enum variants are case insensitive #905 (munrojm)

v0.74.1 (2023-11-22)

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v0.74.2 (2023-11-22)

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Merged pull requests:

• Handle data license #903 (munrojm)
• Automated dependency upgrades #900 (tschaume)
• Improve trajectory handling for MD #886 (gpetretto)

v0.74.0 (2023-11-21)

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Merged pull requests:

• Remove all sort parameters #902 (munrojm)

v0.73.3 (2023-11-18)

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Merged pull requests:

• Fix hint scheme bug #899 (munrojm)
• Automated dependency upgrades #898 (tschaume)

v0.73.2 (2023-11-17)

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Closed issues:

• Pydantic 2.5.0 breaks from_vasp_files #889

Merged pull requests:

• Fix elasticity endpoint key #896 (munrojm)
• Fix has props and composition in hint #895 (munrojm)

v0.73.1 (2023-11-16)

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Merged pull requests:

• Fix summary timeouts #894 (munrojm)

v0.73.0 (2023-11-16)

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Merged pull requests:

• Fix MLDoc broken schema #893 (janosh)
• Add new POTCAR validation to VASP validation plus tests #892 (esoteric-ephemera)
• Cli backup expansion #891 (tsmathis)
• Automated dependency upgrades #888 (tschaume)

v0.72.21 (2023-11-13)

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Closed issues:

• Potential issue with change in monty deserialization #879

Merged pull requests:

• Automated dependency upgrades #887 (tschaume)
• fix custodian import #884 (JaGeo)

v0.72.20 (2023-11-09)

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Implemented enhancements:

• Add run_ddec6 option to Calculation.from_vasp_files #869 (janosh)

0.72.19 (2023-11-08)

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Merged pull requests:

• Fix custodian json import issue #883 (JaGeo)

v0.72.18 (2023-11-08)

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v0.72.17 (2023-11-08)

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v0.72.16 (2023-11-08)

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v0.72.15 (2023-11-08)

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v0.72.14 (2023-11-08)

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v0.72.13 (2023-11-07)

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v0.72.12 (2023-11-07)

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v0.72.11 (2023-11-07)

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v0.72.10 (2023-11-07)

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v0.72.9 (2023-11-07)

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v0.72.8 (2023-11-03)

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Merged pull requests:

• Automated dependency upgrades #882 (tschaume)

v0.72.7 (2023-11-02)

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Implemented enhancements:

• Add summary_stats attr to emmet.core.vasp.calculation.PotcarSpec #874 (esoteric-ephemera)

Merged pull requests:

• Incorporate blessed tasks endpoint #880 (munrojm)
• Automated dependency upgrades #875 (tschaume)

v0.72.6 (2023-11-01)

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v0.72.5 (2023-11-01)

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Merged pull requests:

• Add material ID query to elasticity #881 (munrojm)
• Fix TaskDoc.from_directory when dir_name != "." #873 (esoteric-ephemera)

v0.72.3 (2023-10-31)

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v0.72.4 (2023-10-31)

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v0.72.2 (2023-10-31)

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v0.72.1 (2023-10-31)

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Merged pull requests:

• Nested elasticity summary fix #878 (munrojm)
• Generic HF calc type #876 (jmmshn)

v0.72.0 (2023-10-31)

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Merged pull requests:

• Fix new elasticity sub field in summary #877 (munrojm)
• Automated dependency upgrades #871 (tschaume)
• Automated dependency upgrades #870 (tschaume)

v0.71.2 (2023-10-20)

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v0.71.1 (2023-10-20)

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Merged pull requests:

• Fix incar handling in elasticity #868 (munrojm)

v0.71.0 (2023-10-18)

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Merged pull requests:

• Fix PyPI missing project description #866 (janosh)

v0.70.6 (2023-10-17)

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v0.70.5 (2023-10-17)

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Merged pull requests:

• Fix NSCF line mode task type iden #865 (munrojm)
• _parse_additional_json ignore FW.json(.gz) #864 (janosh)
• Add 3 missing Optionals for EmmetMeta fields #863 (janosh)
• Replace deprecated pkg_resources with importlib.metadata.version #862 (janosh)
• Automated dependency upgrades #861 (tschaume)
• Automated dependency upgrades #860 (tschaume)

v0.70.4 (2023-10-13)

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Merged pull requests:

• Fix density validator #859 (munrojm)

v0.70.3 (2023-10-13)

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v0.70.2 (2023-10-13)

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Merged pull requests:

• Fix search stats query op #858 (munrojm)

v0.70.1 (2023-10-13)

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Merged pull requests:

• MoleculeMetadata set model config allow='extra' #857 (janosh)
• Automated dependency upgrades #856 (tschaume)
• Automated dependency upgrades #855 (tschaume)

v0.70.0 (2023-10-12)

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Merged pull requests:

• Automated dependency upgrades #854 (tschaume)
• Fix TaskDoc.set_entry #853 (janosh)
• Split ml deps into new option #852 (munrojm)
• Automated dependency upgrades #851 (tschaume)
• Automated dependency upgrades #850 (tschaume)
• Automated dependency upgrades #849 (tschaume)

v0.69.11 (2023-10-09)

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v0.69.10 (2023-10-09)

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v0.69.9 (2023-10-08)

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Merged pull requests:

• Enable querying based on license data in builder meta #848 (munrojm)

v0.69.7 (2023-10-06)

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v0.69.8 (2023-10-06)

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v0.69.6 (2023-10-06)

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Merged pull requests:

• Automated dependency upgrades #846 (tschaume)
• Fix pymatgen breaking change: PotcarSingle.get_potcar_hash renamed to md5_header_hash #839 (janosh)

v0.69.5 (2023-09-27)

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Merged pull requests:

• Remove PyObject pydantic type from model type hints #838 (munrojm)

v0.69.2 (2023-09-27)

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v0.69.3 (2023-09-27)

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v0.69.4 (2023-09-27)

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Merged pull requests:

• Small pydantic related bug fixes and linting #836 (munrojm)
• Automated dependency upgrades #835 (tschaume)

v0.69.1 (2023-09-26)

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v0.69.0 (2023-09-26)

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Implemented enhancements:

• Add MLBuilder and MLDoc to record machine learning property predictions #806 (janosh)

Merged pull requests:

• Automated dependency upgrades #834 (tschaume)
• Automated dependency upgrades #833 (tschaume)
• Automated dependency upgrades #825 (tschaume)
• Pydantic v2 #790 (janosh)

v0.68.0 (2023-09-12)

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Closed issues:

• Issue with run_type function #781

Merged pull requests:

• Add is_hubbard and hubbards to entry.parameters #824 (mkhorton)
• Automated dependency upgrades #823 (tschaume)
• Automated dependency upgrades #821 (tschaume)
• Several TaskDoc improvements #794 (mkhorton)

v0.67.5 (2023-08-30)

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v0.67.4 (2023-08-30)

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Merged pull requests:

• Remove chemsys cap in missing comp #820 (munrojm)

v0.67.3 (2023-08-30)

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Merged pull requests:

• Fix query in missing compositions #819 (munrojm)

v0.67.2 (2023-08-30)

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Merged pull requests:

• Fix missing compositions builder #818 (munrojm)

v0.67.1 (2023-08-29)

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Merged pull requests:

• Fix deprecated tasks in deprecated materials #817 (munrojm)
• Automated dependency upgrades #813 (tschaume)

v0.67.0 (2023-08-29)

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Merged pull requests:

• add a missing composition builder #816 (yang-ruoxi)

v0.66.0 (2023-08-22)

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Merged pull requests:

• Add conversion electrodes API #814 (munrojm)

v0.65.0 (2023-08-21)

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Merged pull requests:

• Combine atomate2 vasp calc types #764 (mjwen)

v0.64.6 (2023-08-18)

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Merged pull requests:

• Revert enum exclusion from git #810 (munrojm)

v0.64.5 (2023-08-16)

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Merged pull requests:

• Automated dependency upgrades #809 (tschaume)
• Automated dependency upgrades #808 (tschaume)
• Clear band structure data incrementally #807 (munrojm)
• Automated dependency upgrades #805 (tschaume)

v0.64.4 (2023-08-12)

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v0.64.3 (2023-08-11)

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Merged pull requests:

• Ensure open data requests are unsigned #804 (munrojm)

v0.64.1 (2023-08-11)

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v0.64.2 (2023-08-11)

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Merged pull requests:

• Fix robocrys type errors #803 (munrojm)
• Automated dependency upgrades #801 (tschaume)

v0.64.0 (2023-08-08)

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Merged pull requests:

• Change molecules legacy endpoint #802 (munrojm)
• Automated dependency upgrades #796 (tschaume)

v0.63.1 (2023-07-25)

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Merged pull requests:

• Automated dependency upgrades #793 (tschaume)
• Automated dependency upgrades #792 (tschaume)
• CI run pytest even if mypy errors #791 (janosh)
• Fix molecules hint scheme #775 (munrojm)

v0.62.0 (2023-07-20)

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v0.63.0 (2023-07-20)

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v0.61.0 (2023-07-20)

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Merged pull requests:

• Automated dependency upgrades #789 (tschaume)

v0.60.3 (2023-07-20)

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Merged pull requests:

• Pull initial keys from thermo in alloys #787 (munrojm)
• Conversion electrode builder query fix #786 (tsmathis)
• Small fixes for TaskDoc #785 (mkhorton)
• Automated dependency upgrades #784 (tschaume)

v0.60.2 (2023-07-18)

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Closed issues:

• task_type function not sufficiently generic to identify structural relaxations with ISIF != 3 #782

Merged pull requests:

• Don't calculate band properties if LORBIT < 11 #783 (Andrew-S-Rosen)
• Automated dependency upgrades #778 (tschaume)

v0.60.1 (2023-07-10)

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Merged pull requests:

• Fix thermo material_id treatment in alloys #780 (munrojm)

v0.60.0 (2023-07-10)

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v0.59.0 (2023-07-10)

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Closed issues:

• Support for Pydantic 2 #777

Merged pull requests:

• Electronic structure bug fixes #779 (munrojm)
• Automated dependency upgrades #776 (tschaume)

v0.58.2 (2023-07-07)

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Closed issues:

• ChemEnv integration #595

Merged pull requests:

• Add sorting to messages api endpoint #774 (munrojm)
• Automated dependency upgrades #773 (tschaume)
• Automated dependency upgrades #771 (tschaume)

v0.58.1 (2023-07-03)

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Merged pull requests:

• Pin pydantic #770 (munrojm)
• Automated dependency upgrades #766 (tschaume)

v0.58.0 (2023-06-30)

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Merged pull requests:

• Cli updates #765 (tsmathis)
• Automated dependency upgrades #763 (tschaume)
• Automated dependency upgrades #762 (tschaume)
• Add patch resource #761 (yang-ruoxi)
• Add AWS open data to ES builder #756 (munrojm)

v0.57.2 (2023-06-22)

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Merged pull requests:

• Ensure openbabel as optional for model only use #760 (munrojm)
• Automated dependency upgrades #759 (tschaume)

v0.57.1 (2023-06-17)

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Merged pull requests:

• bump pymatgen to >=2023.5.8 #758 (njzjz)

v0.57.0 (2023-06-16)

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Merged pull requests:

• Automated dependency upgrades #755 (tschaume)
• Metal binding data, trajectories, and the start of stereochemistry #706 (espottesmith)

v0.56.1 (2023-06-13)

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Merged pull requests:

• Fix messages endpoint params #754 (munrojm)

v0.56.0 (2023-06-13)

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Merged pull requests:

• Add generic messages endpoint #753 (munrojm)
• Automated dependency upgrades #752 (tschaume)
• Automated dependency upgrades #751 (tschaume)

v0.55.5 (2023-06-08)

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Merged pull requests:

• Fix task_id type in elasticity #749 (munrojm)
• Add more info about the Optimade support #747 (blokhin)

v0.55.4 (2023-06-06)

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Merged pull requests:

• Automated dependency upgrades #746 (tschaume)
• Automated dependency upgrades #744 (tschaume)
• Ensure chemenv and absorption is incorporated into summary #712 (munrojm)

v0.55.3 (2023-06-01)

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Closed issues:

• typing-extensions 4.6.0 vs. 4.5.0 #740

Merged pull requests:

• Fix formula_double_format() return type change str -> float #745 (janosh)
• Automated dependency upgrades #743 (tschaume)
• Automated dependency upgrades #741 (tschaume)
• Automated dependency upgrades #739 (tschaume)
• Automated dependency upgrades #736 (tschaume)
• Automated dependency upgrades #733 (tschaume)
• Automated dependency upgrades #732 (tschaume)

v0.55.2 (2023-05-16)

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Merged pull requests:

• Fix molecule collection names #731 (munrojm)

v0.55.1 (2023-05-15)

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Merged pull requests:

• Fix summary sub path #726 (munrojm)
• Automated dependency upgrades #725 (tschaume)
• Automated dependency upgrades #724 (tschaume)

v0.55.0 (2023-05-12)

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Closed issues:

• Exposing formation energies and stability data through the OPTIMADE API #375

Merged pull requests:

• Automated dependency upgrades #723 (tschaume)
• Optimade builder #722 (tsmathis)
• Elastic builder #721 (mjwen)

v0.54.6 (2023-05-10)

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v0.54.5 (2023-05-10)

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Merged pull requests:

• Automated dependency upgrades #720 (tschaume)
• correct import of EmmetSetting #716 (marcodigennaro)

v0.54.4 (2023-05-09)

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Merged pull requests:

• Automated dependency upgrades #718 (tschaume)

v0.54.3 (2023-05-08)

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Merged pull requests:

• Change type of epsilon_* #719 (utf)
• Automated dependency upgrades #715 (tschaume)

v0.54.2 (2023-05-05)

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Merged pull requests:

• Add second PBEsol enum variant #714 (munrojm)
• Automated dependency upgrades #713 (tschaume)

v0.54.1 (2023-05-02)

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Merged pull requests:

• Fix obtaining origin data in summary builder #711 (munrojm)
• Automated dependency upgrades #710 (tschaume)

v0.54.0 (2023-05-02)

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Merged pull requests:

• Fix core nesting #709 (munrojm)
• Automated dependency upgrades #699 (tschaume)

v0.53.0 (2023-05-01)

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Merged pull requests:

• Fix molecules and materials route nesting #707 (munrojm)

v0.52.2 (2023-05-01)

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Merged pull requests:

• Task doc validation changes #705 (munrojm)

v0.52.1 (2023-04-25)

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Merged pull requests:

• Chemenv additions #703 (munrojm)

v0.52.0 (2023-04-18)

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Merged pull requests:

• Restructure the Materials Project [WIP] #698 (espottesmith)
• Automated dependency upgrades #694 (tschaume)

v0.51.13 (2023-04-12)

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Merged pull requests:

• Default to calcs_reversed structure in valid #697 (munrojm)

v0.51.12 (2023-04-10)

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Closed issues:

• Question: Can we consider storing DateTime objects as strings? #692

Merged pull requests:

• Origin data audit #696 (munrojm)

v0.51.11 (2023-04-08)

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Merged pull requests:

• Update MoleculeMetadata to have additional fields #691 (Andrew-S-Rosen)

v0.51.10 (2023-04-07)

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Merged pull requests:

• Add ddb source to sound velocity builder #690 (munrojm)

v0.51.9 (2023-04-07)

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v0.51.8 (2023-04-07)

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Merged pull requests:

• Fix ddb data pulling in sound velocity builder #689 (munrojm)

v0.51.7 (2023-04-07)

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Merged pull requests:

• Fix sound velocity and add prechunking to builder #688 (munrojm)
• Automated dependency upgrades #687 (tschaume)
• Automated dependency upgrades #685 (tschaume)
• Automated dependency upgrades #683 (tschaume)

v0.51.6 (2023-03-27)

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Merged pull requests:

• Ensure material_id is in robocrys return data #682 (munrojm)

v0.51.5 (2023-03-27)

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v0.51.4 (2023-03-27)

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Merged pull requests:

• Automated dependency upgrades #678 (tschaume)
• Conversion electrode builder minor changes #675 (kim-jiyoon)

v0.51.3 (2023-03-25)

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Merged pull requests:

• Fix phonon prechunking #681 (munrojm)

v0.51.2 (2023-03-24)

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Merged pull requests:

• Add prechunking to phonon builder #680 (munrojm)

v0.51.1 (2023-03-23)

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Closed issues:

• Merging schemas from atomate2 #517

Merged pull requests:

• Use calcs_reversed data when available for params #679 (munrojm)

v0.51.0 (2023-03-19)

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Merged pull requests:

• Merge atomate2 taskdoc #676 (utf)

v0.50.0 (2023-03-15)

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Merged pull requests:

• Automated dependency upgrades #677 (tschaume)
• Expanded MPcule API #674 (espottesmith)
• Automated dependency upgrades #672 (tschaume)

v0.49.1 (2023-03-08)

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Merged pull requests:

• Utils to static #673 (hmlli)

v0.49.0 (2023-03-03)

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Merged pull requests:

• Include molecule endpoints in app.py #671 (munrojm)

v0.48.5 (2023-03-02)

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Merged pull requests:

• Supress warning about transmuter in materials #670 (munrojm)

v0.48.4 (2023-02-28)

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Merged pull requests:

• Rename phonon input collection #669 (munrojm)
• Automated dependency upgrades #665 (tschaume)

v0.48.3 (2023-02-25)

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Merged pull requests:

• [WIP] Fix multi-solvent MPcule building #664 (espottesmith)

v0.48.2 (2023-02-24)

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v0.48.1 (2023-02-24)

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Merged pull requests:

• Add thermo type consideration to alloy builder #663 (munrojm)

v0.48.0 (2023-02-23)

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v0.47.0 (2023-02-23)

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Merged pull requests:

• [WIP] - MPcule API #645 (espottesmith)

v0.46.0 (2023-02-23)

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Merged pull requests:

• Automated dependency upgrades #662 (tschaume)
• Add support for python 3.11 #661 (munrojm)

v0.45.0 (2023-02-23)

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Merged pull requests:

• Add chemenv and absorption API endpoints #660 (munrojm)
• Automated dependency upgrades #653 (tschaume)

v0.44.0 (2023-02-10)

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Merged pull requests:

• Conversion Electrode Builder #597 (kim-jiyoon)

v0.43.3 (2023-02-09)

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Closed issues:

• Support for numpy 1.24 #624

Merged pull requests:

• Automated dependency upgrades #652 (tschaume)
• Fix openbabel install in test workflow #650 (munrojm)

v0.43.2 (2023-02-08)

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Merged pull requests:

• Automated dependency upgrades #649 (tschaume)

v0.43.1 (2023-02-07)

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Merged pull requests:

• Limit corrected entries and thermo #644 (munrojm)

v0.43.0 (2023-02-07)

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Merged pull requests:

• Automated dependency upgrades #642 (tschaume)
• Molecules update #440 (espottesmith)

v0.42.14 (2023-02-04)

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v0.42.13 (2023-02-04)

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Merged pull requests:

• Add deepcopy to entries in corrected_entries #641 (munrojm)

v0.42.12 (2023-02-02)

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v0.42.11 (2023-02-02)

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Merged pull requests:

• Add max chemsys option to thermo #640 (munrojm)

v0.42.10 (2023-02-01)

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v0.42.9 (2023-02-01)

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v0.42.8 (2023-02-01)

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Merged pull requests:

• Automated dependency upgrades #639 (tschaume)
• Fix order of R2SCAN entry retrieval #638 (munrojm)

v0.42.7 (2023-01-31)

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Merged pull requests:

• Make thermo last updated correspond to build time #636 (munrojm)

v0.42.6 (2023-01-31)

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v0.42.5 (2023-01-31)

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v0.42.4 (2023-01-31)

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Merged pull requests:

• Fix thermo doc updating #635 (munrojm)

v0.42.3 (2023-01-30)

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Merged pull requests:

• Automated dependency upgrades #634 (tschaume)

v0.42.2 (2023-01-28)

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v0.42.1 (2023-01-28)

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Merged pull requests:

• Add last updated checking to corrected entries and thermo builder #632 (munrojm)

v0.40.0 (2023-01-27)

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v0.42.0 (2023-01-27)

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v0.41.0 (2023-01-27)

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Merged pull requests:

• New CorrectedEntriesBuilder and ThermoBuilder changes #631 (munrojm)
• Automated dependency upgrades #630 (tschaume)

v0.39.13 (2023-01-23)

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Merged pull requests:

• Automated dependency upgrades #629 (tschaume)

v0.39.12 (2023-01-23)

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Closed issues:

• similar materials available for legacy but not next-gen #620
• Inconsisten version - Github Tags vs. _version.py #564

Merged pull requests:

• Automated dependency upgrades #628 (tschaume)
• Automated dependency upgrades #625 (tschaume)
• Automated dependency upgrades #623 (tschaume)
• Automated dependency upgrades #621 (tschaume)

v0.39.11 (2023-01-10)

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v0.39.10 (2023-01-10)

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v0.39.9 (2023-01-10)

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v0.39.8 (2023-01-10)

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Merged pull requests:

• Automated dependency upgrades #619 (tschaume)
• Automated dependency upgrades #617 (tschaume)

v0.39.7 (2023-01-09)

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Closed issues:

• ImportError: cannot import name 'authorize' from 'github3' #438
• Add convenience method to emmet-cli to validate a VASP calculation #402

Merged pull requests:

• Remove upward pin of pymatgen and monty #616 (janosh)
• Automated dependency upgrades #613 (tschaume)
• Automated dependency upgrades #612 (tschaume)
• Automated dependency upgrades #611 (tschaume)
• Automated dependency upgrades #610 (tschaume)
• Automated dependency upgrades #609 (tschaume)
• Automated dependency upgrades #608 (tschaume)

v0.39.6 (2022-12-14)

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v0.39.5 (2022-12-14)

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v0.39.4 (2022-12-14)

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Merged pull requests:

• fixing "Optic" TaskType #592 (yang-ruoxi)
• Tolerance change no.2 #574 (hmlli)

v0.39.2 (2022-12-13)

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v0.39.3 (2022-12-13)

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Merged pull requests:

• Disable sort disk use for s3 endpoints #607 (munrojm)
• Automated dependency upgrades #606 (tschaume)
• Automated dependency upgrades #605 (tschaume)
• Automated dependency upgrades #604 (tschaume)
• Automated dependency upgrades #601 (tschaume)

v0.39.1 (2022-12-07)

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Merged pull requests:

• Bump maggma with api disk addition fix #602 (munrojm)
• Automated dependency upgrades #600 (tschaume)

v0.39.0 (2022-11-30)

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Merged pull requests:

• Updated phonon builder #599 (munrojm)
• Automated dependency upgrades #598 (tschaume)

v0.38.11 (2022-11-24)

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v0.38.10 (2022-11-24)

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Fixed bugs:

• Segmentation faults in BondingBuilder on NERSC clusters #571

Merged pull requests:

• ChemEnv only when oxidation states exist #596 (JaGeo)
• Automated dependency upgrades #594 (tschaume)
• Automated dependency upgrades #593 (tschaume)

v0.38.9 (2022-11-08)

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Merged pull requests:

• Automated dependency upgrades #591 (tschaume)
• Change docs python version to 3.8 #590 (munrojm)

v0.38.8 (2022-11-07)

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Merged pull requests:

• Automated dependency upgrades #589 (tschaume)
• Automated dependency upgrades #588 (tschaume)
• Automated dependency upgrades #587 (tschaume)

v0.38.7 (2022-11-01)

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Merged pull requests:

• Automated dependency upgrades #583 (tschaume)
• Fix BS and DOS processing with missing fs_id #575 (munrojm)

v0.38.6 (2022-10-25)

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Merged pull requests:

• Tolerance change #572 (hmlli)

v0.38.5 (2022-10-22)

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Merged pull requests:

• Fix pip install with --no-binary #568 (munrojm)

v0.38.4 (2022-10-22)

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Merged pull requests:

• Ensure pds dict is updated properly in ThermoBuilder #567 (munrojm)

v0.38.3 (2022-10-22)

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Merged pull requests:

• Fix use of PatchedPhaseDiagram in ThermoBuilder #566 (munrojm)

v0.38.2 (2022-10-22)

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Merged pull requests:

• Fix pip install from source #565 (jan-janssen)

v0.38.1 (2022-10-21)

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Merged pull requests:

• Ensure chemsys is a string in the phase diagram doc #563 (munrojm)

v0.38.0 (2022-10-21)

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Merged pull requests:

• Fix thermo builder and phase diagram generation #562 (munrojm)

v0.37.0 (2022-10-17)

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Merged pull requests:

• Update thermo builder and API #561 (munrojm)

v0.36.9 (2022-10-05)

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Merged pull requests:

• Fix thermo key in summary #554 (munrojm)

v0.36.8 (2022-10-04)

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Merged pull requests:

• Ensure proper treatment of static collections #553 (munrojm)

v0.36.7 (2022-10-03)

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Merged pull requests:

• Enable potcar single validation in task doc #552 (munrojm)

v0.36.6 (2022-09-29)

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Merged pull requests:

• [WIP] MGDoc typing change #543 (hmlli)

v0.36.5 (2022-09-29)

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Merged pull requests:

• Properly validate build_date #550 (munrojm)

v0.36.4 (2022-09-27)

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Merged pull requests:

• Ensure proper de-serialization of orig_inputs data #549 (munrojm)

v0.36.3 (2022-09-23)

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Merged pull requests:

• Fix database_IDs field in summary #545 (munrojm)

v0.36.2 (2022-09-23)

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Merged pull requests:

• Add external database IDs to summary #544 (munrojm)
• Revert "Add entries field to materials document model" #539 (munrojm)
• Add entries field to materials document model #538 (munrojm)

v0.36.1 (2022-09-13)

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Merged pull requests:

• Remove debugging print statement #529 (acrutt)

v0.36.0 (2022-09-10)

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Merged pull requests:

• Task API endpoint enhancement #531 (munrojm)

v0.35.3 (2022-09-09)

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Merged pull requests:

• BSON made optional in emmet-core #530 (munrojm)

v0.35.2 (2022-09-07)

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Merged pull requests:

• Add chunk size to Structure Group Builder #528 (acrutt)

v0.35.1 (2022-09-01)

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Merged pull requests:

• Remove unused maggma import in ChgcarDataDoc module #523 (munrojm)

v0.35.0 (2022-09-01)

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Merged pull requests:

• Make robocrys and pmg addon packages optional #522 (munrojm)

v0.34.15 (2022-09-01)

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Merged pull requests:

• Remove get_summary_dict() from InsertionElectrodeDoc #520 (acrutt)

v0.34.14 (2022-08-30)

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Merged pull requests:

• Ensure spglib<2.0.0 #521 (munrojm)

v0.34.13 (2022-08-29)

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Merged pull requests:

• Ignore dielectric calculations in potcar hash validation #519 (munrojm)

v0.34.12 (2022-08-29)

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Merged pull requests:

• Pin pydantic in emmet-core #515 (munrojm)

v0.34.11 (2022-08-26)

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Merged pull requests:

• Migration Graph Builder bug fix #514 (acrutt)
• InsertionElectrodeDoc material_id fix #510 (acrutt)

v0.34.10 (2022-08-26)

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Merged pull requests:

• Update materials and summary hints on composition_reduced #513 (munrojm)

v0.34.9 (2022-08-25)

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Merged pull requests:

• Add chunk size to thermo #508 (munrojm)

v0.34.8 (2022-08-15)

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Merged pull requests:

• Fix spin isnan detection for density of states processing #503 (munrojm)

v0.34.7 (2022-08-12)

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Merged pull requests:

• StructureGroupDoc Pulling Correct Material Id #500 (kim-jiyoon)

v0.34.6 (2022-08-11)

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Merged pull requests:

• Expand use of list query parameters for endpoint keys #499 (munrojm)

v0.34.5 (2022-08-10)

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Merged pull requests:

• MGDoc instance method get_distinct_hop_sites #498 (hmlli)

v0.34.4 (2022-08-08)

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Merged pull requests:

• StructureGroupBuilder and StructureGroupDoc minor fixes #494 (kim-jiyoon)

v0.34.3 (2022-08-03)

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Merged pull requests:

• Mute thermo compatibility printing #493 (munrojm)

v0.34.2 (2022-08-03)

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Merged pull requests:

• [WIP] Updated StructureGroupDoc #491 (kim-jiyoon)

v0.34.1 (2022-08-02)

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Merged pull requests:

• Fix summary to work with new thermo doc #492 (munrojm)

v0.34.0 (2022-08-01)

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Merged pull requests:

• Add Migration Graph Builder #468 (acrutt)

v0.33.2 (2022-08-01)

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Merged pull requests:

• Fix thermo type to work with s3 folders #490 (munrojm)

v0.33.1 (2022-07-28)

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Merged pull requests:

• [WIP] add supercell fields to MigrationGraphDoc #459 (hmlli)

v0.33.0 (2022-07-28)

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Fixed bugs:

• Memory errors for some sorting requests #433

Closed issues:

• Usability: material_id could be stored in entry.data alongside task_id #369

Merged pull requests:

• Allow ThermoBuilder to build with multiple compatibility schemes #486 (munrojm)

v0.32.9 (2022-07-27)

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Merged pull requests:

• Permit electrodes with non-TM redox active species #484 (acrutt)
• Permitting Electrodes with Extractable Ions #483 (acrutt)
• Update Redox Elements #482 (acrutt)

v0.32.8 (2022-07-27)

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Merged pull requests:

• Fix for incorrect collection name, require db_suffix to be set #485 (mkhorton)

v0.32.7 (2022-07-26)

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Merged pull requests:

• Add timeout to MAPISettings class and pass to API resources #481 (munrojm)

v0.32.6 (2022-07-25)

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Merged pull requests:

• Remove matminer as a dependency #480 (mkhorton)

v0.32.5 (2022-07-25)

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Merged pull requests:

• Limit run types in thermo builder #479 (munrojm)

v0.32.4 (2022-07-23)

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Merged pull requests:

• Update absorption.py #471 (yang-ruoxi)

v0.32.3 (2022-07-23)

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Merged pull requests:

• Unpin pymatgen-analysis-alloys dependency #474 (mkhorton)

v0.32.2 (2022-07-22)

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Merged pull requests:

• Bump pmg analysis alloys in setup #473 (munrojm)

v0.32.1 (2022-07-21)

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Merged pull requests:

• Revert elasticity and chemenv data fields in SummaryDoc #470 (munrojm)

v0.32.0 (2022-07-21)

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Merged pull requests:

• Fully incorporate new mixing scheme into the ThermoBuilder #467 (munrojm)

v0.31.2 (2022-07-21)

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Merged pull requests:

• Bump pymatgen-analysis-alloys #469 (mkhorton)

v0.31.1 (2022-07-19)

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Merged pull requests:

• Incorporate new mixing scheme into thermo builder #466 (munrojm)

v0.31.0 (2022-07-19)

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Merged pull requests:

• Update for Alloys API #465 (mkhorton)

v0.30.9 (2022-07-15)

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Merged pull requests:

• Warn for POTCAR hash issues and NSCF calculations #463 (munrojm)

v0.30.8 (2022-07-14)

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Merged pull requests:

• Validate line-mode with uniform input set #462 (munrojm)
• Alloys integration #364 (mkhorton)

v0.30.7 (2022-07-14)

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Merged pull requests:

• Add try except to valid input set generation #461 (munrojm)

v0.30.6 (2022-07-14)

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Merged pull requests:

• Make sure input sets in validation builder get additional args #460 (munrojm)

v0.30.5 (2022-07-13)

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Merged pull requests:

• Speed up TaskValidation #458 (munrojm)

v0.30.4 (2022-07-13)

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Merged pull requests:

• Validation bugfix #457 (munrojm)

v0.30.3 (2022-07-13)

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Merged pull requests:

• Build POTCAR hash cache in validation builder #456 (munrojm)

v0.30.2 (2022-07-12)

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Merged pull requests:

• Change structure quality scores for materials builder #455 (munrojm)

v0.30.1 (2022-07-12)

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Merged pull requests:

• Fix handling deformation tasks in materials builder #453 (munrojm)

v0.30.0 (2022-07-12)

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Merged pull requests:

• Migrationgraphdoc #437 (hmlli)

v0.29.5 (2022-07-12)

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Merged pull requests:

• Validation fixes #454 (munrojm)

v0.29.4 (2022-07-08)

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Merged pull requests:

• Properly set potcar dir in validation #450 (munrojm)

v0.29.3 (2022-07-07)

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Merged pull requests:

• Fix builder settings #449 (munrojm)

v0.29.2 (2022-07-07)

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Merged pull requests:

• Add mobility utility functions #447 (acrutt)

v0.29.1 (2022-07-07)

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Merged pull requests:

• Materials builder scan changes #448 (munrojm)

v0.29.0 (2022-07-06)

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Merged pull requests:

• Add optic absorption builder #425 (yang-ruoxi)

v0.28.4 (2022-06-27)

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Merged pull requests:

• Ensure electrode groups only pull non-deprecated materials #443 (munrojm)

v0.28.3 (2022-06-27)

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Merged pull requests:

• Add strip_structures to Insertion Electrode Doc and Builder #439 (acrutt)

v0.28.2 (2022-06-10)

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Merged pull requests:

• Add back legacy elasticity model #435 (munrojm)

v0.28.1 (2022-06-08)

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Merged pull requests:

• Better handle formula and element issues #434 (munrojm)

v0.28.0 (2022-06-07)

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Merged pull requests:

• Elasticity doc and builder #326 (mjwen)

v0.27.8 (2022-06-07)

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Merged pull requests:

• Bump maggma #432 (munrojm)

v0.27.7 (2022-06-06)

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Merged pull requests:

• Handle element and formula processing errors #431 (munrojm)

v0.27.6 (2022-05-31)

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Merged pull requests:

• Fix facet memory issue with synthesis aggregation pipeline #430 (munrojm)
• Update the description for chemsys_permutations #424 (acrutt)

v0.27.5 (2022-05-24)

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Merged pull requests:

• Rename molecules_old to molecules_jcesr #423 (munrojm)

v0.27.4 (2022-05-20)

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Merged pull requests:

• Allow tags to be None in validation #419 (munrojm)

v0.27.3 (2022-05-19)

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Merged pull requests:

• Fix tags field in task document #418 (munrojm)

v0.27.2 (2022-05-13)

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Merged pull requests:

• Fix calcs_reversed and output structure #417 (munrojm)

v0.27.1 (2022-05-13)

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Merged pull requests:

• Fix validation projection #416 (munrojm)

v0.27.0 (2022-05-12)

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Merged pull requests:

• Add quantities associated with get_decomp_and_phase_separation_energy #408 (mkhorton)

v0.26.3 (2022-05-11)

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Merged pull requests:

• Take absolute value for magnetic moment validation #415 (munrojm)

v0.26.2 (2022-05-11)

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Merged pull requests:

• Rename old molecules module #414 (munrojm)

v0.26.1 (2022-05-05)

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Closed issues:

• Rename Status enum for molecule tasks #412
• Deprecation rule for unphysical magnetic moments #410
• Update emmet-builders requirements.txt #329

Merged pull requests:

• Single atom fix #413 (espottesmith)

v0.26.0 (2022-05-05)

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Merged pull requests:

• Updated deprecation rules, chemenv API endpoint and data, and entries sub-url #411 (munrojm)

v0.25.0 (2022-05-05)

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Merged pull requests:

• [WIP] New data models and builders for molecules #334 (espottesmith)

v0.24.5 (2022-04-26)

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Merged pull requests:

• Switch to using the full MaterialsDoc in the API #404 (munrojm)

v0.24.4 (2022-04-26)

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Merged pull requests:

• Only run doc build after tests pass #401 (munrojm)

v0.24.3 (2022-04-25)

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Merged pull requests:

• Support R2SCAN, SCAN and PBESol tasks in the new build system #236 (rkingsbury)

v0.24.2 (2022-04-21)

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Merged pull requests:

• Bump maggma to fix key endpoint projection issues #398 (munrojm)

v0.24.1 (2022-04-20)

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Merged pull requests:

• Add projection field for charge densities #397 (munrojm)

v0.24.0 (2022-04-19)

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Merged pull requests:

• API S3 object endpoint changes #396 (munrojm)

v0.23.0 (2022-04-14)

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Closed issues:

• Set header to allow for load-testing via continuous integration to bypass CF rate limiting #380

Merged pull requests:

• Core model and operator improvements, overhaul of pagination params #368 (munrojm)

v0.22.0 (2022-04-13)

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Merged pull requests:

• ChemEnv integration #379 (JaGeo)

v0.21.27 (2022-04-08)

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Merged pull requests:

• Fix material sorting post-process #391 (munrojm)
• Incorrect parameters for hybrid functionals #389 (nwinner)

v0.21.26 (2022-04-07)

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Merged pull requests:

• Add `electronic_steps' to trajectory endpoint and fix structure frame population #390 (munrojm)

v0.21.25 (2022-04-07)

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Merged pull requests:

• Fix structure key handling in trajectory endpoint #388 (munrojm)

v0.21.24 (2022-04-06)

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Merged pull requests:

• Handle trajectory and element dict and value errors #387 (munrojm)

v0.21.23 (2022-04-06)

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Merged pull requests:

• General store post_process bug fix #386 (munrojm)

v0.21.22 (2022-04-06)

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Merged pull requests:

• Enhance post-processing to avoid overwrite issues #385 (munrojm)

v0.21.21 (2022-03-25)

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Merged pull requests:

• Trajectory endpoint fix #382 (munrojm)

v0.21.20 (2022-02-23)

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Merged pull requests:

• Return proper error response in autocomplete endpoint #373 (munrojm)

v0.21.19 (2022-01-28)

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Merged pull requests:

• Fix task doc composition validation issue in API #363 (munrojm)

v0.21.18 (2022-01-21)

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Merged pull requests:

• Battery formula patch + pydantic fix #356 (munrojm)

v0.21.17 (2022-01-20)

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Merged pull requests:

• Electrodes model fix #355 (munrojm)

v0.21.16 (2022-01-20)

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Merged pull requests:

• Remove version req in setup #354 (munrojm)
• Fix setup for workflow #353 (munrojm)

v0.21.14 (2022-01-19)

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v0.21.15 (2022-01-19)

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Merged pull requests:

• Fix release workflow #352 (munrojm)

v0.21.13 (2022-01-19)

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Merged pull requests:

• Revert nesting _verison.py #351 (munrojm)

v0.21.12 (2022-01-19)

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Merged pull requests:

• Revert to get_distribution in init #349 (munrojm)

v0.21.10 (2022-01-19)

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v0.21.11 (2022-01-19)

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Merged pull requests:

• Move _version.py further into package to fix import issues #348 (munrojm)

v0.21.9 (2022-01-19)

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Merged pull requests:

• Git stash added to docs step #347 (munrojm)

v0.21.7 (2022-01-19)

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v0.21.8 (2022-01-19)

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Merged pull requests:

• Git pull added to docs #346 (munrojm)

v0.21.6 (2022-01-19)

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Merged pull requests:

• Fix git pull command in workflow #345 (munrojm)

v0.21.5 (2022-01-19)

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Merged pull requests:

• Git pull to sync between namespace steps #344 (munrojm)

v0.21.4 (2022-01-19)

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Merged pull requests:

• Version file generation pushed into namespace packages #343 (munrojm)

v0.21.3 (2022-01-15)

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Merged pull requests:

• Revert version update to release workflow with conditionals #340 (munrojm)

v0.21.2 (2022-01-15)

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Merged pull requests:

• Alter commit message in actions #339 (munrojm)
• Fix version push in actions #338 (munrojm)

v0.21.1 (2022-01-15)

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Merged pull requests:

• Alter how version is determined #337 (munrojm)

v0.21.0 (2022-01-13)

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Merged pull requests:

• Chemsys, electrode, provenance, and robocrys changes #336 (munrojm)
• Allow for parsing of material docs without GGA/GGA+U (i.e. without corrections) #335 (Andrew-S-Rosen)

v0.20.3 (2022-01-07)

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Merged pull requests:

• Substrates patch #332 (munrojm)

v0.20.2 (2022-01-07)

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Merged pull requests:

• Bump min maggma version #330 (munrojm)

v0.20.1 (2022-01-06)

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Merged pull requests:

• Add dockerfile for emmet api #328 (munrojm)

v0.20.0 (2022-01-06)

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Closed issues:

• Elastic builder #245

Merged pull requests:

• Emmet API package #327 (munrojm)

v0.19.1 (2021-12-21)

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Merged pull requests:

• Electrode host structure bug fix #323 (munrojm)

v0.19.0 (2021-12-20)

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Merged pull requests:

• Electrode builder updates #322 (munrojm)

v0.18.0 (2021-11-24)

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Merged pull requests:

• General builder updates #317 (munrojm)

v0.17.0 (2021-11-17)

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Merged pull requests:

• Update emmet meta #313 (munrojm)

v0.16.0 (2021-11-13)

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Merged pull requests:

• Initial commit of similarity builder #310 (munrojm)

v0.15.16 (2021-11-12)

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Merged pull requests:

• Fix default phase diagram value #309 (munrojm)

v0.15.15 (2021-11-12)

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Merged pull requests:

• Remove store query for phase diagram data #308 (munrojm)

v0.15.14 (2021-11-11)

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Merged pull requests:

• Add element number cap to phase diagram generation in thermo #307 (munrojm)

v0.15.13 (2021-11-09)

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Merged pull requests:

• Remove summary sub docs to fix magnetism and polar data #306 (munrojm)

v0.15.12 (2021-11-08)

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Merged pull requests:

• Include charge_density in summary has_props #305 (munrojm)

v0.15.11 (2021-11-02)

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Merged pull requests:

• Final polar builder updates #303 (munrojm)
• Remove chunking methods from test coverage for materials and thermo #302 (munrojm)

v0.15.10 (2021-11-01)

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Merged pull requests:

• Patch fix correct tensor variable in dielectric #301 (munrojm)

v0.15.9 (2021-11-01)

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Merged pull requests:

• Ensure DFPT tasks in polar builders #300 (munrojm)

v0.15.8 (2021-10-31)

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Merged pull requests:

• Remove output structure from polar builders #298 (munrojm)

v0.15.7 (2021-10-29)

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Merged pull requests:

• Convert structure inside bonds builder #297 (munrojm)

v0.15.6 (2021-10-29)

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Merged pull requests:

• Reference proper structure in polar builders #296 (munrojm)

v0.15.5 (2021-10-28)

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Merged pull requests:

• Fix piezo model #295 (munrojm)

v0.15.4 (2021-10-27)

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Merged pull requests:

• Fix grouper bug #294 (munrojm)

v0.15.3 (2021-10-27)

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Merged pull requests:

• Structure grouper chemsys chunk fix #292 (munrojm)

v0.15.2 (2021-10-25)

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Merged pull requests:

• Chunk with chemsys in structure group builder #289 (munrojm)

v0.15.1 (2021-10-25)

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Merged pull requests:

• Fix electrode chunking #288 (munrojm)

v0.15.0 (2021-10-22)

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Merged pull requests:

• Magnetism builder updates #286 (munrojm)

v0.14.6 (2021-10-21)

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Merged pull requests:

• Builder chunking fixes #287 (munrojm)

v0.14.5 (2021-10-15)

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Merged pull requests:

• Optimize phase diagram building in the thermo builder #283 (munrojm)

v0.14.4 (2021-10-14)

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Merged pull requests:

• thermo builder bugs #282 (acrutt)

v0.14.3 (2021-10-13)

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Merged pull requests:

• ThermoDoc.from_entries() energy fix #281 (acrutt)

v0.14.2 (2021-10-12)

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Merged pull requests:

• ComputedStructureEntry type consistency #279 (acrutt)

v0.14.1 (2021-10-12)

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Merged pull requests:

• Fix phase diagram ensure index #280 (munrojm)

v0.14.0 (2021-10-11)

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Merged pull requests:

• Update dielectric, piezoelectric and thermo builders #278 (munrojm)

v0.13.3 (2021-09-28)

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Merged pull requests:

• Summary additions and fixes #276 (munrojm)

v0.13.2 (2021-09-25)

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Merged pull requests:

• Elements to chemsys in validation check #274 (munrojm)

v0.13.1 (2021-09-24)

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Merged pull requests:

• Small builder changes #273 (munrojm)

v0.13.0 (2021-09-23)

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Merged pull requests:

• Builder bug fixes #272 (munrojm)

v0.12.8 (2021-09-15)

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v0.12.7 (2021-09-15)

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Merged pull requests:

• Remove phase diagram from thermo doc and builder #270 (munrojm)

v0.12.6 (2021-09-14)

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Merged pull requests:

• Materials and thermo builder fixes #269 (munrojm)

v0.12.5 (2021-09-09)

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Merged pull requests:

• Chunking bug fix #265 (munrojm)

v0.12.4 (2021-09-09)

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Merged pull requests:

• Fix pre-chunking for materials and thermo builder #264 (munrojm)

v0.12.3 (2021-09-09)

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Merged pull requests:

• Fix material builder #263 (munrojm)

v0.12.2 (2021-09-02)

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Merged pull requests:

• Validation builder U fix #257 (munrojm)

v0.12.1 (2021-09-02)

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Merged pull requests:

• Provenance to summary #256 (munrojm)

v0.12.0 (2021-09-02)

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Merged pull requests:

• Provenance overhaul #255 (munrojm)

v0.11.0 (2021-08-26)

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Merged pull requests:

• Builder updates for legacy data parity #249 (munrojm)

v0.10.0 (2021-08-19)

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Merged pull requests:

• Deprecation data added to PropertyDoc #247 (munrojm)

v0.9.3 (2021-08-05)

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Merged pull requests:

• Fix property doc names #241 (shyamd)

v0.9.2 (2021-08-05)

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Closed issues:

• feature: build data in all models #202

Merged pull requests:

• fix bugs in MPID #240 (rkingsbury)

v0.9.1 (2021-07-26)

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Merged pull requests:

• Revert structure back to using computed structure #239 (shyamd)

v0.9.0 (2021-07-23)

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Closed issues:

• Fix and standardize settings context var #237
• Build data in document model #232
• Thoughts on having StructureNL instead of Structure in canonical materials structure field? #97

Merged pull requests:

• New EmmetBaseModel #235 (shyamd)
• Substrates #231 (shyamd)
• Optimade Materials Doc #230 (shyamd)

v0.8.3 (2021-07-20)

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Fixed bugs:

• Oxidation state composition fields not serialized properly #216

Closed issues:

• Feature Request: Robocrystallographer #208
• Rotate structure to standard convention #111
• Returned docs too large for common API queries (third-order elasticity) #76

Merged pull requests:

• Better Provenance Management #228 (shyamd)

v0.8.2 (2021-07-16)

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Merged pull requests:

• Summary field bug fix #226 (munrojm)

v0.8.1 (2021-07-15)

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Merged pull requests:

• Rename summary stats model #225 (munrojm)

v0.8.0 (2021-07-15)

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Merged pull requests:

• Electronic structure and search builder updates #221 (munrojm)

v0.7.2 (2021-07-15)

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Merged pull requests:

• Fix Deprecated Materials Speed #224 (shyamd)

v0.7.1 (2021-07-13)

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v0.7.0 (2021-07-13)

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Merged pull requests:

• Robocrystallographer document #222 (shyamd)

v0.6.0 (2021-07-12)

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Merged pull requests:

• Add Deprecated Materials to MaterialsDoc construction #220 (shyamd)
• Fix provenance #219 (shyamd)

v0.5.0 (2021-07-02)

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Merged pull requests:

• Fix Validation #215 (shyamd)

v0.4.1 (2021-06-27)

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Merged pull requests:

• Fix oxidation doc composition #217 (shyamd)

v0.4.0 (2021-06-24)

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Merged pull requests:

• Add R2SCAN to run_types #214 (shyamd)

v0.3.6 (2021-06-24)

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Merged pull requests:

• Fix projection for vasp run_type determination #213 (shyamd)

v0.3.5 (2021-06-24)

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Merged pull requests:

• Fix run_type in validation #212 (shyamd)

v0.3.4 (2021-06-23)

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Merged pull requests:

• Bug: Reference the last calculation to determine run_type #211 (shyamd)

v0.3.3 (2021-06-23)

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Merged pull requests:

• Remove bson package requirement #209 (shyamd)

v0.3.2 (2021-06-21)

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Merged pull requests:

• Electronic Structure model and builder fixes #206 (munrojm)

v0.3.1 (2021-06-21)

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Merged pull requests:

• Use deprecated tasks in Materials Builder #207 (shyamd)

v0.3.0 (2021-06-16)

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Merged pull requests:

• Release Emmet Builders #205 (shyamd)

v0.2.4 (2021-06-14)

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Merged pull requests:

• Revert materials finding to old pipeline behavior #203 (shyamd)

v0.2.3 (2021-06-07)

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Merged pull requests:

• Fix oxidation document #201 (shyamd)

v0.2.2 (2021-06-04)

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v0.2.1 (2021-06-03)

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Merged pull requests:

• Reconcile changes on updates branch #199 (shyamd)
• Oxidation State Document #198 (shyamd)
• Move XAS Logic into document and clean up builder #197 (shyamd)
• Electronic structure and search components #189 (munrojm)

v0.2.0 (2021-05-10)

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Closed issues:

• Bug: set's get serialized into set() rather than a list #183
• task_type is moved to vasp/calc_type #121

Merged pull requests:

• various fixes to structure grouper an electrode documents and builders #178 (jmmshn)
• Updated materials and thermo builder #177 (jmmshn)
• Provenance Builder #176 (shyamd)
• relaxed enforced type of orig_input #175 (jmmshn)
• Fix serialization and update validation #174 (shyamd)
• Working Thermo Builder #170 (jmmshn)
• Add SCF gradient and Manual deprecation to VASP validation #169 (shyamd)
• Create MPID Type #167 (shyamd)
• Remove stubs in favor of monty pydantic compatability #165 (shyamd)
• made structure grouper work with material_ids #163 (jmmshn)
• minor changes to get material builder working on non-production databases. #162 (jmmshn)
• Electrode Doc #149 (jmmshn)
• Structure Group Docs and Builder #148 (jmmshn)
• Generate static run-types for IDEs #141 (shyamd)
• Added CrossRef builder #133 (jmmshn)
• Sanitize Enums #132 (utf)
• Use lattice model #131 (utf)
• cli: restoring tasks (bugfixes) #119 (tschaume)
• Emmet-Core Docs #117 (shyamd)
• Initial Documentation Structure #116 (shyamd)

v0.1.1-alpha (2020-04-19)

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v0.1-alpha (2020-04-19)

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Closed issues:

• Conflicts in electrodes.py #108
• Band gaps being reported differently from those described by mapidoc / the old builders #62
• KeyError when running lu_field with a store already containing data #45
• VaspDrone for emmet? #40

Merged pull requests:

• fixes for electrode builder #113 (jmmshn)
• Updates for the latest DB release #110 (shyamd)
• Working insertion electrodes builder #109 (jmmshn)
• Production updates for September 2019 #107 (shyamd)
• Update ICSD drone #105 (kmu)
• Change magnetism builder to build from tasks #104 (mkhorton)
• CLI: primitive structures, zip support, SNLs #101 (tschaume)
• Added StructurePredictionBuilder #98 (mattmcdermott)
• WIP: Initial creation of defects emmet builder #95 (dbroberg)
• WIP: Acceptance tests for deprecation guarding etc. #94 (dwinston)
• missing and (how did this work?) #93 (tschaume)
• Fix a bug in bond_valence #92 (kmu)
• bug fix #90 (jmmshn)
• Central repository for global variables #88 (mkhorton)
• WIP March Production Updates #87 (shyamd)
• Fixed sandbox bug and cleaned up #84 (jmmshn)
• Website Updates #82 (shyamd)
• Update to electrode builder to match the data required by the website builder #81 (jmmshn)
• Robocrystallographer audio builder #79 (dwinston)
• Build structure visualization JSON #78 (mkhorton)
• Add robocrys version to builder doc #75 (utf)
• Add robocrystallographer builder #74 (utf)
• [WIP] MPComplete status #73 (dwinston)
• Production Updates #72 (shyamd)
• fix: snl history is a list #70 (dwinston)
• Maggma update #69 (shyamd)
• [WIP] Update magnetic grouping #67 (mkhorton)
• Battery builder (work in progress) #66 (jmmshn)
• Production Updates #65 (shyamd)
• [WIP] Updates to magnetism, bond, mp_website builders, new bond_valence, mp_website_digest builders #64 (mkhorton)
• mp website update for propnet and toecs #63 (montoyjh)
• big elastic PR #61 (montoyjh)
• Added meta data & unit tests #60 (nisse3000)
• Added composition descritpors for similarity toolbox #59 (nisse3000)
• Fix 'magnestism' typo #58 (mkhorton)
• Removed min and max statistics from structure fingerprint #57 (nisse3000)
• Updated site-descriptor calculation to reflect best settings. #56 (nisse3000)
• [WIP] x-ray absorption spectra builder updates #55 (dwinston)
• Requested site-descriptor changes #53 (nisse3000)
• Install openbabel in test env #52 (dwinston)
• More Updates for MP Website #49 (shyamd)
• Avoid hardcoding local settings path on serialization #48 (dwinston)
• Added BoltztrapDosBuilder class #42 (fraricci)
• [WIP] Command Line Interface #41 (tschaume)

v2018.6.7 (2018-06-07)

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v2018.6.6 (2018-06-06)

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Merged pull requests:

• Updates #47 (shyamd)
• Fix diffraction builder. Add test for fixed method. #46 (dwinston)
• Replace TopologyBuilder with BondBuilder #44 (mkhorton)
• Copybuilder additions #43 (montoyjh)
• Massive amounts of refactoring in main builders #39 (shyamd)
• Adaptions to new pymatgen version and requiring most recent pymatgen version #37 (nisse3000)
• Fixes a few issues in wf builder and elastic builder #36 (montoyjh)
• Copybuilder bug - tqdm doesn't play nicely with next() #35 (montoyjh)
• Add tests for copybuilder. Was using old store attr lu_key. #34 (dwinston)
• README: editable install #33 (tschaume)
• Property workflow builder #32 (montoyjh)

v2018.4.2 (2018-04-02)

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Closed issues:

• A generalized warning generator for task documents? #26

Merged pull requests:

• Changed site-descriptor data structure & adapted structure similarity builder accordingly #31 (nisse3000)
• Massive reorganization #28 (shyamd)
• Corrected setup.py #27 (nisse3000)

v2018.3.9 (2018-03-09)

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Closed issues:

• SurfacePropertiesBuilder #23

Merged pull requests:

• Massive changeset for Production #25 (shyamd)
• Restructured site-descriptor storage #24 (nisse3000)
• Added a site-descriptor builder #22 (nisse3000)
• Builder updates (topology) #21 (mkhorton)
• Compatibility and elastic builders #20 (montoyjh)
• Fix substrates builder #18 (dwinston)
• abinit phonon builder #16 (gpetretto)

v2018.1.1 (2017-12-16)

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v2017.11.8 (2017-11-07)

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Closed issues:

• PyPi package #2

Merged pull requests:

• Readme update #15 (mkhorton)
• Initial topology builder #10 (mkhorton)
• Small update to README #9 (mkhorton)
• Small README update #8 (mkhorton)
• ICSD drone #7 (JPalakapilly)
• Fix sample script in README #6 (mkhorton)
• Minor doc update #5 (mkhorton)
• Initial commit for some documentation (in progress) #4 (mkhorton)
• Materials builder #3 (shyamd)
• Task tagger #1 (shyamd)

* This Changelog was automatically generated by github_changelog_generator