Related Issues (20)
- `update_user_incar_settings` does not correctly set MAGMOMS for VASP jobs
- Adding M3GNet support to Atomate2 `forcefields` methods HOT 3
- Should we update the Atomate2 docs with the version from `main`? HOT 7
- BUG: q-point creation in phonon workflow HOT 1
- BUG: User Incar Settings being overridden by `auto_ismear` + others HOT 4
- BUG:band plot and how to use amset flow
- Documentation: Defect workflow HOT 2
- BUG: Static Forcefield runs/Confusing screen output HOT 14
- Better Quick Start Guide HOT 5
- BUG: A `Molecule` object in the cclib `TaskDocument` can't be printed HOT 5
- Phonon workflow: improvement of band structure HOT 2
- Philosophical question: deciding between if something is a job vs. flow (e.g. for the `DoubleRelaxMaker`)? HOT 4
- VASP rule: if `LELF=True` then `NPAR=NCORE=1` HOT 7
- Mutable Pydantic-based kwargs can cause unexpected behavior HOT 6
- BUG: auto_ismear is not overriden by user_incar_settings HOT 2
- Feature: finetuning of CHGNet or other forcefields with DFT HOT 1
- Including Forcefield methods HOT 9
- BUG: Should prev job INCAR be merged into next job HOT 18
- Migrate to 1st party GH Pages Deploy action HOT 1
- BUG:Phonon workflow: Document size too large for MongoDB HOT 5
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