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fix(tf): throw errors when loc_cellnum is 0 #4180

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Oct 7, 2024
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fix(tf): throw errors when loc_cellnum is 0 #4180

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7 changes: 7 additions & 0 deletions source/lib/src/coord.cc
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Original file line number Diff line number Diff line change
Expand Up @@ -4,6 +4,7 @@
#include <vector>

#include "SimulationRegion.h"
#include "errors.h"
#include "neighbor_list.h"

using namespace deepmd;
Expand Down Expand Up @@ -95,6 +96,12 @@
}
cell_info[21] = (cell_info[3 + 0]) * (cell_info[3 + 1]) *
(cell_info[3 + 2]); // loc_cellnum
if (cell_info[21] <= 0) {
throw deepmd::deepmd_exception(

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"loc_cellnum should be positive but is " +
std::to_string(cell_info[21]) +

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". You may give a PBC box with zero volume.");
}
cell_info[22] = (2 * cell_info[12 + 0] + cell_info[3 + 0]) *
(2 * cell_info[12 + 1] + cell_info[3 + 1]) *
(2 * cell_info[12 + 2] + cell_info[3 + 2]); // total_cellnum
Expand Down