Bug fix of memory overflow when calculating model deviation#1154
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…d-kit-devel into devel
…d-kit-devel into devel
Codecov Report
@@ Coverage Diff @@
## devel #1154 +/- ##
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+ Coverage 75.66% 76.06% +0.39%
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Files 89 91 +2
Lines 7048 7241 +193
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+ Hits 5333 5508 +175
- Misses 1715 1733 +18
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| devis.append(devi) | ||
| coords = data["coord"] | ||
| boxs = data["box"] | ||
| atype = data["type"][0] |
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Is there a reason to only use the first (?) atom type?
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I think atom types for all frames in a dataset is the same, aren't they?
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I don't think we can publicly ensure it if the returned array is the size of nframes*natoms instead of natoms
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I agree with @njzjz , in this context we do not assume all frames of data["type"] has the same value.
| devis.append(devi) | ||
| coords = data["coord"] | ||
| boxs = data["box"] | ||
| atype = data["type"][0] |
There was a problem hiding this comment.
I agree with @njzjz , in this context we do not assume all frames of data["type"] has the same value.
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Next time you PR, please checkout a new branch. |
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fixed by #1165 |
I don't think so... |
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@njzjz It should be straightforward of using |
Agree, and I've not decided whether we should use it on DeepPot -- the Python interface provided to users. |
Good idea! |
4 participants
Calculate model deviation frame by frame to avoid memory overflow problems