Update#309
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alphalm4 wants to merge 2 commits intoMDIL-SNU:mainfrom
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alphalm4
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Apr 29, 2026
alphalm4
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- docs update about omni
- warning if TP accelration is not specified
YutackPark
requested changes
Apr 29, 2026
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| Also consider `omat24` or `matpes_pbe` tasks for more accurate PBE-level descriptions of high-force configurations. Note that `matpes_pbe` is trained on PBE level of theory, without incorporating the Hubbard U correction. All available tasks and corresponding fidelities are listed below. Tasks may differ even at the same fidelity level due to variations in computational protocols across datasets. | ||
| **Use `modal='mpa'` as the default PBE-level task for most systems.** Also consider `omat24` or `matpes_pbe` tasks for more accurate PBE-level descriptions of high-force configurations. Note that `matpes_pbe` is trained on PBE level of theory, without incorporating the Hubbard U correction. All available tasks and corresponding fidelities are listed below. Tasks may differ even at the same fidelity level due to variations in computational protocols across datasets. |
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Looks like... prompt to AI agent rather than docs for human. But I think there's a trade-off in these days.
| use_oeq: bool = False, | ||
| ) -> None: | ||
| if not (use_flash or use_oeq): | ||
| print( |
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We should use import warnings; warning.warn("..."). Without it, user can't ignore the warnings but bombarded the prints.
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