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Paul's July 2026 updates - #104
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Note that cint.h is from a more recent libcint library.
…e_Exyz Resolves the conflict in src/integrals/integrals.cpp between this branch (a = 25.) and main's 2c8b8b3 "Minor fix of an EField parameter" (a = 500.) in reduce_Exyz and reduce_Exyz_2. Per Paul, go with Srijita's value. Also brings in main's pixi-build-cmake <=0.3.11 / pixi <0.71 caps (#105). Co-Authored-By: Claude Opus 5.5 <noreply@anthropic.com>
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Summary
Branched from
main, carries Paul's recent updates plus cleaned-up student contributions.becke,cpu_util,cuda_util,gauss,integrals,integrals_auxcintprep,cintwrappermolden.cpp(new), rewritesread.cpp/write.cppinclude/cint.h/cintwrapper.hfrom libcint 4.4.0 to 6.1.3 to match the libcint version actually linked on Athena and other recent environments (see commit 17ed9f8: "Note that cint.h is from a more recent libcint library.")Notes
main, no divergence.paul_july_2026_updatesbranch depends on this branch merging first (ZEST's pixi dependency tracks SlaterGPU'smain).🤖 Generated with Claude Code