Abort if multideterminant expansion is empty #5012
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prckent
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ye-luo
requested changes
May 29, 2024
ye-luo
approved these changes
May 29, 2024
| @@ -967,13 +967,18 @@ bool SlaterDetBuilder::readDetList(xmlNodePtr cur, | |||
| } | |||
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| app_log() << "Found " << coeff.size() << " terms in the MSD expansion.\n"; | |||
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| if (coeff.size() == 0) | |||
| throw std::runtime_error( | |||
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It is a uniform error and can be better handled. A lot of I/O fixes needed in this file. #5013
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Test this please |
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Proposed changes
Avoid a crash if the cutoff is too high and instead print a meaningful error message
What type(s) of changes does this code introduce?
Does this introduce a breaking change?
What systems has this change been tested on?
nitrogen2, gcc 13.2 nightly config
Checklist