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@ryanmrichard ryanmrichard commented Oct 2, 2025

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Description

  • Adds LibXC support
  • Adds an alternative to Gau2Grid that doesn't make assumptions about normalization
  • Adds somewhat realistic pre-computed DFT grids (from the Python Grid package).
  • Adds linear algebra routines needed for computed batched tensor operations.

TODOs

  • Get the LibXCPoential module to work.

@ryanmrichard ryanmrichard self-assigned this Oct 2, 2025
@ryanmrichard ryanmrichard marked this pull request as draft October 2, 2025 16:18
@ryanmrichard ryanmrichard marked this pull request as ready for review October 2, 2025 19:36
Co-authored-by: Jonathan M. Waldrop <[email protected]>
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@jwaldrop107 remind me, weren't we doing something funky with how Clang gets the standard C library in the CI? The stack trace makes me wonder if LibXC is finding a different version of the library.

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We're using libc++ with clang instead of libstdc++.

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r2g. I was also able to fix the problem where LibXC's tests were added.

@ryanmrichard ryanmrichard merged commit ab5780a into master Oct 8, 2025
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@ryanmrichard ryanmrichard deleted the xc branch October 8, 2025 19:06
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github-actions bot commented Oct 8, 2025

🚀 [bumpr] Bumped!
New version:v0.0.36
Changes:v0.0.35...v0.0.36

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3 participants