v0.84.3rc2

What's Changed

• Automated dependency upgrades by @tschaume in #1114
• Automated dependency upgrades by @tschaume in #1115
• add completed_at field (+run_stats) to TaskDoc as root fields by @tsmathis in #1116
• update elasticity builder asserts by @tsmathis in #1117
• Remove deprecated Extra.allow from document models by @tsmathis in #1121
• Improve error handling in SymmetryData by @mkhorton in #1118
• Replace relocated GrainBoundary import by @DanielYang59 in #1122
• Automated dependency upgrades by @tschaume in #1120
• Bump codecov/codecov-action from 4.5.0 to 4.6.0 by @dependabot in #1125
• Fix TaskDoc.task_type by @esoteric-ephemera in #1128
• Fix for MaterialsBuilder when TaskDoc.tags is None by @mkhorton in #1124

New Contributors

• @DanielYang59 made their first contribution in #1122

Full Changelog: v0.84.3rc...v0.84.3rc2

v0.84.3rc

What's Changed

• Automated dependency upgrades by @tschaume in #1111
• Automated dependency upgrades by @tschaume in #1113
• update "R2SCAN" to "r2SCAN" to match enum convention by @tsmathis in #1112

Full Changelog: v0.84.2...v0.84.3rc

v0.84.2

What's Changed

• Change pull_request to run_id in builder_meta by @tsmathis in #1041
• Automated dependency upgrades by @tschaume in #1043
• conditional check for existence of taskdoc.input.parameters in MaterialsDoc by @tsmathis in #1047
• MaterialsDoc - add early check for validity of tasks for better error reporting by @tsmathis in #1048
• Bump zipp from 3.10.0 to 3.19.1 in /docs by @dependabot in #1049
• Defect by @jmmshn in #1056
• task validation test fix by @tsmathis in #1058
• Mypy directives and type hinting for [Core, Builders, API] by @tsmathis in #1057
• Automated dependency upgrades by @tschaume in #1059
• Automated dependency upgrades by @tschaume in #1061
• Bump peaceiris/actions-gh-pages from 3.9.0 to 4.0.0 by @dependabot in #981
• Bump werkzeug from 3.0.1 to 3.0.3 in /emmet-builders/requirements by @dependabot in #1006
• Bump the pip group across 4 directories with 16 updates by @dependabot in #1063
• Automated dependency upgrades by @tschaume in #1064
• Automated dependency upgrades by @tschaume in #1066
• Automated dependency upgrades by @tschaume in #1067
• incorrect type hint for run_id in builder_meta by @tsmathis in #1068
• add dielectric + optical absorption coeff to CalculationOutput model by @tsmathis in #1070
• make sure hubbards fields get added to entries for mats doc by @tsmathis in #1072
• Bump the pip group across 2 directories with 1 update by @dependabot in #1071
• add checks for TaskDoc's model_post_init by @tschaume in #1074
• Further bug fix for legacy task documents with no calcs_reversed field by @esoteric-ephemera in #1075
• Automated dependency upgrades by @tschaume in #1069
• uvicorn was moved into an optional import in maggma by @tsmathis in #1077
• Automated dependency upgrades by @tschaume in #1078
• Automated dependency upgrades by @tschaume in #1079
• Automated dependency upgrades by @tschaume in #1080
• Automated dependency upgrades by @tschaume in #1082
• Bump cryptography from 42.0.4 to 43.0.1 in /emmet-builders/requirements in the pip group across 1 directory by @dependabot in #1083
• Bump the pip group across 2 directories with 1 update by @dependabot in #1084
• add missing mypy directives for electronic structure by @tsmathis in #1085
• [WIP] Large structural changes to MPcules by @espottesmith in #926
• Automated dependency upgrades by @tschaume in #1086
• fix logic bug in batch_id validatoin by @tsmathis in #1091
• Refactor and small updates to OpenMM and OpenFF task documents by @orionarcher in #1087
• Qchem enums by @tsmathis in #1092
• linting for qchem by @tsmathis in #1093
• Automated dependency upgrades by @tschaume in #1090
• Automated dependency upgrades by @tschaume in #1096
• force dynamic enum generation for emmet-core by @tsmathis in #1097
• Add convenience util func for generating robocrys descriptions by @tsmathis in #1076
• Automated dependency upgrades by @tschaume in #1100
• Generate enums in Github Actions by @tschaume in #1095
• Update enums actions by @tsmathis in #1104
• Remove unnecessary indepencence checking by @mjwen in #767
• Replace | with Union in OpenMM flow by @orionarcher in #1103
• Reverting MPCules PR #926 by @tschaume in #1106
• Automated dependency upgrades by @tschaume in #1107
• make calc type enums IgnoreCase by @tsmathis in #1108
• Automated dependency upgrades by @tschaume in #1109
• Change name of interchange_meta -> mol_specs and add structure to MDTaskDocument by @orionarcher in #1110

Full Changelog: v0.84.1...v0.84.2

v0.84.2rc9

What's Changed

• Reverting MPCules PR #926 by @tschaume in #1106

Full Changelog: v0.84.2rc8...v0.84.2rc9

v0.84.2rc8

What's Changed

• Automated dependency upgrades by @tschaume in #1086
• fix logic bug in batch_id validatoin by @tsmathis in #1091
• Refactor and small updates to OpenMM and OpenFF task documents by @orionarcher in #1087
• Qchem enums by @tsmathis in #1092
• linting for qchem by @tsmathis in #1093
• Automated dependency upgrades by @tschaume in #1090
• Automated dependency upgrades by @tschaume in #1096
• force dynamic enum generation for emmet-core by @tsmathis in #1097
• Add convenience util func for generating robocrys descriptions by @tsmathis in #1076
• Automated dependency upgrades by @tschaume in #1100
• Generate enums in Github Actions by @tschaume in #1095
• Update enums actions by @tsmathis in #1104
• Remove unnecessary indepencence checking by @mjwen in #767
• Replace | with Union in OpenMM flow by @orionarcher in #1103

Full Changelog: v0.84.2rc7...v0.84.2rc8

v0.84.2rc10

What's Changed

• Automated dependency upgrades by @tschaume in #1107
• make calc type enums IgnoreCase by @tsmathis in #1108

Full Changelog: v0.84.2rc9...v0.84.2rc10

v0.84.2rc7

What's Changed

• Automated dependency upgrades by @tschaume in #1069
• uvicorn was moved into an optional import in maggma by @tsmathis in #1077
• Automated dependency upgrades by @tschaume in #1078
• Automated dependency upgrades by @tschaume in #1079
• Automated dependency upgrades by @tschaume in #1080
• Automated dependency upgrades by @tschaume in #1082
• Bump cryptography from 42.0.4 to 43.0.1 in /emmet-builders/requirements in the pip group across 1 directory by @dependabot in #1083
• Bump the pip group across 2 directories with 1 update by @dependabot in #1084
• add missing mypy directives for electronic structure by @tsmathis in #1085
• [WIP] Large structural changes to MPcules by @espottesmith in #926

Full Changelog: v0.84.2rc6...v0.84.2rc7

v0.84.2rc6

What's Changed

• Further bug fix for legacy task documents with no calcs_reversed field by @esoteric-ephemera in #1075

Full Changelog: v0.84.2rc5...v0.84.2rc6

v0.84.2rc5

What's Changed

• Bump the pip group across 2 directories with 1 update by @dependabot in #1071
• add checks for TaskDoc's model_post_init by @tschaume in #1074

Full Changelog: v0.84.2rc4...v0.84.2rc5

v0.84.2rc4

What's Changed

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

Full Changelog: v0.84.2rc3...v0.84.2rc4