allow loading either nsel or natoms atomic tensor data #3394
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Signed-off-by: Jinzhe Zeng <[email protected]>
A new parameter "output_natoms_for_type_sel" is added. (default=false) If sel_types is given, output_natoms_for_type_sel is true, and the data dimesion is nsel, it will be converted to natoms. If sel_types is given, output_natoms_for_type_sel is false, and the data dimesion is natoms, it will be converted to nsel. In other situations, it keeps the original shape. Signed-off-by: Jinzhe Zeng <[email protected]>
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| ndof = ndof_ * natoms | ||
| else: | ||
| ndof = ndof_ | ||
| natoms_sel = 0 | ||
| idx_map_sel = None |
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Codecov ReportAttention: Patch coverage is
Additional details and impacted files@@ Coverage Diff @@
## devel #3394 +/- ##
==========================================
+ Coverage 76.59% 76.61% +0.01%
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Files 420 420
Lines 35754 35780 +26
Branches 1620 1616 -4
==========================================
+ Hits 27387 27412 +25
- Misses 7499 7500 +1
Partials 868 868 ☔ View full report in Codecov by Sentry. |
Signed-off-by: Jinzhe Zeng <[email protected]>
Signed-off-by: Jinzhe Zeng <[email protected]>
Signed-off-by: Jinzhe Zeng <[email protected]>
iProzd
approved these changes
Mar 3, 2024
wanghan-iapcm
approved these changes
Mar 3, 2024
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A new parameter,
output_natoms_for_type_sel, is added for the data requirement. (default=false)If sel_types is given, output_natoms_for_type_sel is true, and the data dimension is nsel, it will be converted to natoms.
If sel_types is given, output_natoms_for_type_sel is false, and the data dimension is natoms, it will be converted to nsel.
In other situations, it keeps the original shape.
The user can give data in either nsel or natoms, if
sel_typesandoutput_natoms_for_type_selare set.