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libxc-v0.1.3
·
1 commit
to main
since this release
Fix:
- libxc 6.2.x support
- the workspace
libxc-ffidependency now setsdefault-features = false,
so api-version features are selected exclusively through thelibxc
crate; previously--no-default-features --features api-v6_2still
compiled the v7.0 struct layout ofxc_func_typeand 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_loadingexplicitly and
pins conda-forgelibxcto7.0.*; it previously relied on the implicit
feature unification fixed above, and conda-forge's default libxc is now
7.1.2
- the workspace
Enhancement:
- Refresh headers from released libxc tags:
xc_funcs_v7.1.handxc.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 unreleaseddevelbranch), and
xc_funcs_v6.2.hfrom 6.2.2.XcFuncIdenums 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; removeMS2BS,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_CSCandLDA_XC_TH_FL->GGA_XC_TH_FL;
addMGGA_X_MK00
- v7.1: add