Comments (1)
from emmet.
Related Issues (20)
- `task_type` incorrectly identifies NSCF Line calcs as Uniform calcs
- emmet-core requirement for openbabel not declared HOT 1
- Changing Elasticity builder to identify deformation calcs *not* using calc_type
- [Idea]: User-friendly access to properties HOT 7
- Bug when parsing LDA pseudopotential
- [Feature Request]: Add missing `py.typed` file
- [Feature Request]: Better handling of parsed trajectory in VASP calculations HOT 4
- Potential issue with change in monty deserialization HOT 2
- Pydantic 2.5.0 breaks `from_vasp_files` HOT 1
- [conda package] missing dependence on `custodian` HOT 2
- Bug: The `.as_dict()` method on `CrystalSystem` is not Monty compatible HOT 6
- Serialzation issues with ValueEnum HOT 1
- Bug: Q-Chem's `TaskDoc.from_directory` does not work with a custom directory
- Bug: Q-Chem's `TaskDoc.from_directory` does not properly parse enthalpy or entropy (or frequency modes)
- Q-Chem Bug: There should not be a check on supported basis sets and functionals HOT 15
- Bug risk in CLI
- Bug: Information is lost on Pydantic `.model_dump()` in `TaskDoc` HOT 1
- Bug: Wrong `run_type` report on r2SCAN run HOT 3
- Changing how `task_types` are determined HOT 4
- Q-Chem data is not always valid
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