Xyz to mol #3
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Xyz to mol #3
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ryanmrichard
requested changes
Mar 24, 2025
jwaldrop107
reviewed
Mar 24, 2025
jlheflin
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Mar 25, 2025
ryanmrichard
requested changes
Mar 25, 2025
ryanmrichard
previously approved these changes
Mar 25, 2025
jwaldrop107
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Mar 25, 2025
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jwaldrop107
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A couple of minor things. Otherwise this looks good.
jwaldrop107
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Mar 25, 2025
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🚀 [bumpr] Bumped! New version:v0.0.3 Changes:v0.0.2...v0.0.3 |
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Is this pull request associated with an issue(s)?
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Description
The purpose of this pull request is to add a the "XYZ To Molecule" module.
TODOs
I think a majority of the functionality is there, I keep getting a std::bad_alloc on the test and I am unsure why. I have ensured that the test file "h2.xyz" is in the build directory when running ctest, and the issue seems to be with the module I have written so far. None of the std::cout statements made in the module print output on failure so my assumption is that the issue is before the module runs.