Move model deviation and ase calculator to deepmd_utils
#3173
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..., so they can benifit from multiple-backend DeepPot. Update docs. Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
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| def calc_model_devi_f( | ||
| fs: np.ndarray, | ||
| real_f: Optional[np.ndarray] = None, | ||
| relative: Optional[float] = None, | ||
| atomic: bool = False, | ||
| ) -> Tuple[np.ndarray, ...]: |
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Returning tuples with varying lengths Note
| relative: Optional[float] = None, | ||
| atomic: Literal[False] = False, | ||
| ) -> Tuple[np.ndarray, np.ndarray, np.ndarray]: | ||
| ... |
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| *, | ||
| atomic: Literal[True], | ||
| ) -> Tuple[np.ndarray, np.ndarray, np.ndarray, np.ndarray]: | ||
| ... |
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Statement has no effect Note
Codecov ReportAttention:
Additional details and impacted files@@ Coverage Diff @@
## devel #3173 +/- ##
==========================================
- Coverage 76.06% 76.05% -0.01%
==========================================
Files 280 282 +2
Lines 25644 25647 +3
Branches 1591 1591
==========================================
Hits 19507 19507
- Misses 5213 5216 +3
Partials 924 924 ☔ View full report in Codecov by Sentry. |
Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
23 tasks
wanghan-iapcm
approved these changes
Jan 24, 2024
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..., so they can benifit from multiple-backend DeepPot. Update docs.