Gau2grid: Ship version 2.0.9 by default#216
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franzpoeschel wants to merge 4 commits into
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awvwgk
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Jul 8, 2026
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| // Fast transposers | ||
| void gg_naive_transpose(unsigned long n, unsigned long m, const double* PRAGMA_RESTRICT input, double* PRAGMA_RESTRICT output); | ||
| void gg_fast_transpose(unsigned long n, unsigned long m, const double* PRAGMA_RESTRICT input, double* PRAGMA_RESTRICT output); | ||
| void gg_naive_transpose(unsigned long n, unsigned long m, const double* PRAGMA_RESTRICT input, |
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I'm fine with this change all up, but did you run this through a linter? Or is this just a new part of the code generator? If the former, please revert.
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I have generated the source once more, this time using a script for reproducibility. There were some changes over my previous generated code (see the last commit, I will need to verify again that it can build correctly -- Update: verified it now), but this part of the diff stays the same.
The script that I use:
#!/usr/bin/env bash
# to be executed in GauXC project root
git clone -b v2.0.9 https://github.com/psi4/gau2grid
cmake gau2grid/ -B gau2grid/build
cmake --build gau2grid/build/ --parallel
find gau2grid/build/ \
-regextype egrep \
-type f \
-iregex '.*gau2grid[^/]*\.(h|c)$' \
-printf "%P\n" |
while read file; do
mv gau2grid/build/$file external/gau2grid/generated_source/$file
done
For reproducibility: git clone -b v2.0.9 https://github.com/psi4/gau2grid cmake gau2grid/ -B gau2grid/build cmake --build gau2grid/build/ --parallel find gau2grid/build/ \ -regextype egrep \ -type f \ -iregex '.*gau2grid[^/]*\.(h|c)$' \ -printf "%P\n" | while read file; do mv gau2grid/build/$file external/gau2grid/generated_source/$file done
Co-authored-by: Sebastian Ehlert <28669218+awvwgk@users.noreply.github.com>
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Gau2grid release 2.0.9 contains this fix, needed for use in CP2K.
This PR includes:
gauxc-dep-versions.cmakefor use with FetchContentexternal/gau2grid/srcexternal/gau2grid/generated_source