lmp: support other units for both pair deepmd and fix dplr #2800
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Codecov ReportPatch coverage:
Additional details and impacted files@@ Coverage Diff @@
## devel #2800 +/- ##
==========================================
+ Coverage 75.45% 75.48% +0.02%
==========================================
Files 242 242
Lines 24205 24238 +33
Branches 1537 1540 +3
==========================================
+ Hits 18265 18297 +32
Misses 5023 5023
- Partials 917 918 +1
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njzjz
reviewed
Sep 9, 2023
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Interesting！ |
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njzjz
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Sep 11, 2023
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njzjz
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Sep 15, 2023
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njzjz
requested changes
Sep 17, 2023
Co-authored-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu> Signed-off-by: Yifan Li李一帆 <yifanl0716@gmail.com>
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OK
…On Sun, Sep 17, 2023 at 1:07 AM Jinzhe Zeng ***@***.***> wrote:
***@***.**** commented on this pull request.
------------------------------
In source/lmp/compute_deeptensor_atom.cpp
<#2800 (comment)>
:
> @@ -155,7 +158,7 @@ void ComputeDeeptensorAtom::compute_peratom() {
// record when selected and in group
if (selected && ingroup) {
for (int jj = 0; jj < size_peratom_cols; ++jj) {
- tensor[ii][jj] = atensor[iter_tensor + jj];
+ tensor[ii][jj] = atensor[iter_tensor + jj] * dist_unit_cvt_factor;
This behavior should be documented, since in the documentation, we say
that the unit of the tensors can be any.
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This PR is intended to do 2 things:
Unittests for both features mentioned above have also been added in this pull request.