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libxc-v0.1.3

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@github-actions github-actions released this 09 Sep 03:10
· 1 commit to main since this release
26e8779

Fix:

  • libxc 6.2.x support
    • the workspace libxc-ffi dependency now sets default-features = false,
      so api-version features are selected exclusively through the libxc
      crate; previously --no-default-features --features api-v6_2 still
      compiled the v7.0 struct layout of xc_func_type and read garbage
      against a v6.2.2 shared library
    • mGGA tau handling: needs_tau() falls back to the functional family for
      pre-v7.0 libraries; zeroed scratch substituted for null lapl/tau inputs
      and for tau-family outputs missing from the layout/output map (libxc
      6.2.x aborts the process otherwise)
    • CI: the v7.0 test workflow now selects dynamic_loading explicitly and
      pins conda-forge libxc to 7.0.*; it previously relied on the implicit
      feature unification fixed above, and conda-forge's default libxc is now
      7.1.2

Enhancement:

  • Refresh headers from released libxc tags: xc_funcs_v7.1.h and xc.h
    from 7.1.2 (the v7.1 line is now released upstream as 7.1.0–7.1.2; it was
    previously snapshotted from the unreleased devel branch), and
    xc_funcs_v6.2.h from 6.2.2. XcFuncId enums regenerated.
    • v7.1: add T_HLE17, LDA_C_BJ89, GGA_X_LLP, LDA_C_LP96_B,
      LDA_K_LP96_B, LDA_C_RPAF, HYB_MGGA_XC_COACH,
      MGGA_X_SREGTM_V1/V2/V3; remove MS2BS, MVSB, MVSBS, OPB3LYP
      (present only in the pre-release snapshot, never in a released v7.1)
    • v6.2: remove functional IDs that do not exist in libxc 6.2.2; fix
      LDA_C_1D_CSS -> LDA_C_1D_CSC and LDA_XC_TH_FL -> GGA_XC_TH_FL;
      add MGGA_X_MK00