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Modernize MRChem#560

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msnik1999 wants to merge 1 commit intoMRChemSoft:masterfrom
msnik1999:modernize
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Modernize MRChem#560
msnik1999 wants to merge 1 commit intoMRChemSoft:masterfrom
msnik1999:modernize

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@msnik1999 msnik1999 commented Apr 23, 2026 •
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Modernizing MRChem

  • clean-up cmake
    • more user-accessible cmake options
    • "unify" cmake files (make different cmake files more similar)
    • remove warnings with cmake 4.x.x
    • more cmake output (progress / status)
  • libxc folders (should be fixable in fetch_libxc.cmake)
  • locking current upper versioning in libraries
    • XCFun
    • LibXC
    • Python
    • cmake
    • nLohmann JSON
    • compilers
    • Eigen3
    • Catch
  • Ubuntu image for testing contains XCFun from conda, should be built in the pipeline instead

@msnik1999 msnik1999 linked an issue Apr 23, 2026 that may be closed by this pull request
Need to Modernize MRChem #551
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@msnik1999 msnik1999 added enhancement dependencies Pull requests that update a dependency file docs Anything about the MRChem documentation labels Apr 23, 2026
@msnik1999 msnik1999 mentioned this pull request Apr 23, 2026
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@ylvao ylvao

@msnik1999 msnik1999

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Need to Modernize MRChem

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@msnik1999 @MarcusTL12 @Gabrielgerez @ylvao