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_initby @tschaume in #1074 - Further bug fix for legacy task documents with no
calcs_reversedfield 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