Fix libxc 6.2.x support; refresh v7.1 headers from released 7.1.2 (v0.1.3)

.claude/CLAUDE.md

@@ -13,7 +13,7 @@ If human developers forgets to define `CLAUDE.local.md`, you should ask them to
 General rules
 - This repository should live at `LIBXC_REPO_PATH`, which is defined in `CLAUDE.local.md`. 
 - **This repository should not be modified**, unless you are going to checkout specific tags (versions) of libxc.
-- Main branch is `devel`, useful tags can be `6.2.2` and `7.0.0` (latest stable version at current time).
+- Main branch is `devel`, useful tags can be `6.2.2`, `7.0.0` and `7.1.2` (latest stable version at current time).
 
 Important files for FFI and wrapper development:
 - `src/*.h`: the headers. Note that these files are also copied to this project under `libxc-ffi/headers` folder.
@@ -66,7 +66,7 @@ We will currently separating CPU and CUDA implementation. CUDA will always have
 
 For this FFI wrapper, we will start from libxc v6.2.2.
 
-At current time (2026-may), the latest stable version is v7.0.0, and developer version is v7.1.0. We will handle three versions: v6.2, v7.0, v7.1.
+At current time (2026-sep), the latest stable version is v7.1.2, and the `devel` branch is under development towards the next version. We will handle three released versions: v6.2, v7.0, v7.1.
 The cargo feature will activate the corresponding version of header (`api-v6_2`, `api-v7_0`, `api-v7_1`), and the default version is v7.0.
 We will save libxc headers in folder `libxc-ffi/headers`.
 

.claude/skills/cuda-testing/SKILL.md

@@ -11,7 +11,7 @@ GPUs, CUDA testing is manual and local-only.
 
 **Please note that you must pass the correct cargo feature to the corresponding version of the libxc shared library**:
 - `api-v7_0` for libxc v7.0
-- `api-v7_1` for libxc v7.1 (or the `devel` branch of libxc)
+- `api-v7_1` for libxc v7.1 (released as 7.1.0–7.1.2)
 
 For cuda tests, you also need to pass the `cuda` feature (which implies `api-v7_1`).
 

.github/workflows/test-v7_0.yml

@@ -15,7 +15,7 @@ jobs:
       - uses: conda-incubator/setup-miniconda@v3
       - name: run tests
         run: |
-          conda install libxc -c conda-forge
+          conda install "libxc=7.0.*" -c conda-forge
           ls /usr/share/miniconda/lib
           export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/usr/share/miniconda/lib
-          cargo test -p libxc --no-default-features --features="api-v7_0" -- --nocapture
+          cargo test -p libxc --no-default-features --features="api-v7_0,dynamic_loading" -- --nocapture

CHANGELOG.md

@@ -1,5 +1,38 @@
 # Changelog
 
+## v0.1.3 -- 2026-09-08
+
+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`
+
 ## v0.1.2 -- 2026-05-25
 
 Enhancement:

Cargo.toml

@@ -7,12 +7,18 @@ members = [
 [workspace.package]
 edition = "2021"
 rust-version = "1.82"
-version = "0.1.2"
+version = "0.1.3"
 description = "libxc FFI bindings and wrappers"
 repository = "https://github.com/RESTGroup/libxc-rs"
 keywords = ["ffi", "chemistry"]
 categories = ["science"]
 license = "Apache-2.0"
 
 [workspace.dependencies]
-libxc-ffi = { path = "libxc-ffi", version = "0.1.2" }
+# default-features = false: the api-version features (api-v6_2/v7_0/v7_1) and
+# dynamic_loading must be selected exclusively through the `libxc` crate's
+# features. Otherwise libxc-ffi's own defaults (api-v7_0 + dynamic_loading)
+# are always unified in, and e.g. `--features api-v6_2` would still compile
+# the v7.0 struct layout of `xc_func_type` — which reads out of bounds when
+# a v6.2.2 shared library is loaded at runtime.
+libxc-ffi = { path = "libxc-ffi", version = "0.1.3", default-features = false }

libxc-ffi/headers/versioning_xc.md

@@ -94,6 +94,10 @@ xc_func_get_ext_params_value
 
 # v7.1
 
+Released upstream as v7.1.0–v7.1.2. The v7.1 headers in this project track
+the released 7.1.2 tag (earlier they were snapshotted from the `devel`
+branch before the release).
+
 ## Introduced in v7.1
 
 xc_func_info_get_default_flags

libxc-ffi/headers/xc.h

@@ -93,8 +93,12 @@ const char *xc_version_string(void);
 #define XC_NOARG
 #define XC_COMMA ,
 
-/* the following macros *do not* include zk */
-/* the following macros are probably to DELETE */
+/* Expansion lists of every per-order derivative output (excluding zk) for
+   each family, in canonical order.  They exist only to spell out the
+   parameter lists of the legacy flat evaluators (xc_lda/xc_gga/xc_mgga,
+   declared below) and the composite mix plumbing.  New code
+   should use the struct interface (xc_*_new) or the convenience entry
+   points instead; these macros can go once those last users are migrated. */
 
 #define LDA_OUT_PARAMS_NO_EXC(P1_, P2_) \
   P1_ P2_ ## vrho   \
@@ -420,13 +424,22 @@ void xc_mgga_new(const xc_func_type *func, int order, size_t np,
              const double *rho, const double *sigma, const double *lapl,
              const double *tau, xc_mgga_out_params *out);
 
-/** Evaluate an     LDA functional */
+/**
+ * Legacy flat-argument evaluation interface.
+ *
+ * Every derivative output is a separate pointer argument, spelled out by
+ * the *_OUT_PARAMS_NO_EXC macros, so xc_mgga() has 70+ parameters.  These
+ * are kept for backward compatibility (and are still used internally by
+ * the composite mix evaluators); new code should prefer
+ *   - the per-order convenience entry points -- xc_lda_exc, xc_gga_exc_vxc,
+ *     xc_mgga_exc_vxc_fxc, ... -- which take only the outputs requested; or
+ *   - the struct interface xc_{lda,gga,mgga}_new(p, order, np, ..., &out)
+ *     with an xc_{lda,gga,mgga}_out_params whose unused fields are NULL.
+ */
 void xc_lda (const xc_func_type *p, size_t np, const double *rho,
              double *zk LDA_OUT_PARAMS_NO_EXC(XC_COMMA double *, ));
-/** Evaluate a      GGA functional */
 void xc_gga (const xc_func_type *p, size_t np, const double *rho, const double *sigma,
              double *zk GGA_OUT_PARAMS_NO_EXC(XC_COMMA double *, ));
-/** Evaluate a meta-GGA functional */
 void xc_mgga(const xc_func_type *p, size_t np,
              const double *rho, const double *sigma, const double *lapl_rho, const double *tau,
              double *zk MGGA_OUT_PARAMS_NO_EXC(XC_COMMA double *, ));

libxc-ffi/headers/xc_funcs_v6.2.h

@@ -2,7 +2,7 @@
 #define  XC_LDA_C_WIGNER                     2 /* Wigner */
 #define  XC_LDA_C_RPA                        3 /* Random Phase Approximation (RPA) */
 #define  XC_LDA_C_HL                         4 /* Hedin & Lundqvist */
-#define  XC_LDA_C_GL                         5 /* Gunnarsson & Lundqvist */
+#define  XC_LDA_C_GL                         5 /* Gunnarson & Lundqvist */
 #define  XC_LDA_C_XALPHA                     6 /* Slater's Xalpha */
 #define  XC_LDA_C_VWN                        7 /* Vosko, Wilk & Nusair (VWN5) */
 #define  XC_LDA_C_VWN_RPA                    8 /* Vosko, Wilk & Nusair (VWN5_RPA) */
@@ -15,7 +15,7 @@
 #define  XC_LDA_C_2D_AMGB                   15 /* AMGB (for 2D systems) */
 #define  XC_LDA_C_2D_PRM                    16 /* PRM (for 2D systems) */
 #define  XC_LDA_C_VBH                       17 /* von Barth & Hedin */
-#define  XC_LDA_C_1D_CSS                    18 /* Casula, Sorella & Senatore */
+#define  XC_LDA_C_1D_CSC                    18 /* Casula, Sorella & Senatore */
 #define  XC_LDA_X_2D                        19 /* Slater exchange */
 #define  XC_LDA_XC_TETER93                  20 /* Teter 93 */
 #define  XC_LDA_X_1D_SOFT                   21 /* Exchange in 1D for an soft-Coulomb interaction */
@@ -101,7 +101,6 @@
 #define  XC_GGA_X_PBE                      101 /* Perdew, Burke & Ernzerhof */
 #define  XC_GGA_X_PBE_R                    102 /* Revised PBE from Zhang & Yang */
 #define  XC_GGA_X_B86                      103 /* Becke 86 */
-#define  XC_HYB_LDA_XC_B93                 104 /* Becke's original half-and-half functional: 50% HF and 50% LDA xc */
 #define  XC_GGA_X_B86_MGC                  105 /* Becke 86 with modified gradient correction */
 #define  XC_GGA_X_B88                      106 /* Becke 88 */
 #define  XC_GGA_X_G96                      107 /* Gill 96 */
@@ -193,7 +192,7 @@
 #define  XC_GGA_X_LAG                      193 /* Local Airy Gas */
 #define  XC_GGA_XC_MOHLYP                  194 /* Functional for organometallic chemistry */
 #define  XC_GGA_XC_MOHLYP2                 195 /* Functional for barrier heights */
-#define  XC_LDA_XC_TH_FL                   196 /* Tozer and Handy v. FL */
+#define  XC_GGA_XC_TH_FL                   196 /* Tozer and Handy v. FL */
 #define  XC_GGA_XC_TH_FC                   197 /* Tozer and Handy v. FC */
 #define  XC_GGA_XC_TH_FCFO                 198 /* Tozer and Handy v. FCFO */
 #define  XC_GGA_XC_TH_FCO                  199 /* Tozer and Handy v. FCO */
@@ -227,7 +226,7 @@
 #define  XC_MGGA_X_MN12_L                  227 /* Minnesota MN12-L exchange functional */
 #define  XC_MGGA_X_MS2_REV                 228 /* MS2 exchange of Sun, et al with revised value for c */
 #define  XC_MGGA_XC_CC06                   229 /* Cancio and Chou 2006 */
-#define  XC_MGGA_X_GP86                    230 /* Ghosh-Parr 1986 meta-GGA exchange, later reinvestigated by Manby and Knowles */
+#define  XC_MGGA_X_MK00                    230 /* Exchange for accurate virtual orbital energies */
 #define  XC_MGGA_C_TPSS                    231 /* Tao, Perdew, Staroverov & Scuseria */
 #define  XC_MGGA_C_VSXC                    232 /* VSXC (correlation part) */
 #define  XC_MGGA_C_M06_L                   233 /* Minnesota M06-L correlation functional */
@@ -323,30 +322,7 @@
 #define  XC_MGGA_C_TPSS_GAUSSIAN           323 /* Tao, Perdew, Staroverov & Scuseria with parameters from Gaussian */
 #define  XC_GGA_X_NCAPR                    324 /* Nearly correct asymptotic potential revised */
 #define  XC_HYB_GGA_XC_RELPBE0             325 /* relPBE0 a.k.a. relPBE: PBE0 refitted for actinide compounds */
-#define  XC_MGGA_X_EEL                     326 /* Exact exchange-like exchange of Aschebrock et al */
 #define  XC_GGA_XC_B97_3C                  327 /* Becke 97-3c by Grimme et. al. */
-#define  XC_LDA_C_EPC17                    328 /* epc17(-1): electron-proton correlation 2017 */
-#define  XC_LDA_C_EPC17_2                  329 /* epc17-2: electron-proton correlation 2017 for proton affinities */
-#define  XC_LDA_C_EPC18_1                  330 /* epc18-1: electron-proton correlation 2018 */
-#define  XC_LDA_C_EPC18_2                  331 /* epc18-2: electron-proton correlation 2018 for proton affinities */
-#define  XC_GGA_XC_DLB97                   332 /* dispersionless-optimized B97 */
-#define  XC_MGGA_X_MSCAN                   333 /* Modified SCAN (mSCAN) exchange of Desmarais, Erba, Vignale, and Pittalis */
-#define  XC_MGGA_C_MSCAN                   334 /* Modified SCAN (mSCAN) correlation of Desmarais, Erba, Vignale, and Pittalis */
-#define  XC_GGA_X_T_PBE1                   335 /* PBE reparametrization (version 1) for band gaps */
-#define  XC_GGA_X_T_PBE2                   336 /* PBE reparametrization (version 2) for band gaps */
-#define  XC_LDA_X_T_SLOC                   337 /* SLOC reparametrization for band gaps */
-#define  XC_GGA_X_BKL1                     338 /* Exchange part of type-I band gap functional by Bhattacharjee, Koshi and Lee */
-#define  XC_GGA_X_BKL2                     339 /* Exchange part of type-II band gap functional by Bhattacharjee, Koshi and Lee */
-#define  XC_HYB_MGGA_X_CF22D               340 /* Minnesota CF22D hybrid exchange functional */
-#define  XC_MGGA_C_CF22D                   341 /* Minnesota CF22D correlation functional */
-#define  XC_MGGA_X_LAK                     342 /* Lebeda-Aschebrock-Kummel meta-GGA exchange */
-#define  XC_GGA_C_BKL1                     343 /* Correlation part of type-I band gap functional by Bhattacharjee, Koshi and Lee */
-#define  XC_GGA_C_BKL2                     344 /* Correlation part of type-II band gap functional by Bhattacharjee, Koshi and Lee */
-#define  XC_MGGA_C_LAK                     345 /* Lebeda-Aschebrock-Kummel meta-GGA correlation */
-#define  XC_GGA_X_DF3_OPT1                 346 /* Becke 88 reoptimized by Chakraborty et al for use with vdW functional */
-#define  XC_GGA_X_DF3_OPT2                 347 /* Becke 86 reoptimized by Chakraborty et al for use with vdW functional */
-#define  XC_HYB_GGA_XC_CQTP25              385 /* CAM-B3LYP retuned for core electron ionization energies */
-#define  XC_HYB_GGA_XC_OPB3LYP             386 /* opB3LYP: B3LYP reoptimized in 6-311++G(2d,2p) basis set */
 #define  XC_MGGA_C_CC                      387 /* Self-interaction corrected correlation functional by Schmidt et al */
 #define  XC_MGGA_C_CCALDA                  388 /* Iso-orbital corrected LDA correlation by Lebeda et al */
 #define  XC_HYB_MGGA_XC_BR3P86             389 /* BR3P86 hybrid meta-GGA from Neumann and Handy */
@@ -395,8 +371,8 @@
 #define  XC_HYB_GGA_XC_HJS_B97X            432 /* HJS hybrid screened exchange B97x version */
 #define  XC_HYB_GGA_XC_CAM_B3LYP           433 /* CAM version of B3LYP */
 #define  XC_HYB_GGA_XC_TUNED_CAM_B3LYP     434 /* CAM version of B3LYP, tuned for excitations and properties */
-#define  XC_HYB_GGA_XC_BHANDH              435 /* BHandH: 50% LDA exchange and 50% HF exchange with 100% LYP correlation */
-#define  XC_HYB_GGA_XC_BHANDHLYP           436 /* BHandHLYP a.k.a. BHLYP: 50% B88 exchange and 50% HF exchange with 100% LYP correlation */
+#define  XC_HYB_GGA_XC_BHANDH              435 /* BHandH i.e. BHLYP */
+#define  XC_HYB_GGA_XC_BHANDHLYP           436 /* BHandHLYP */
 #define  XC_HYB_GGA_XC_MB3LYP_RC04         437 /* B3LYP with RC04 LDA */
 #define  XC_HYB_MGGA_X_M05                 438 /* Minnesota M05 hybrid exchange functional */
 #define  XC_HYB_MGGA_X_M05_2X              439 /* Minnesota M05-2X hybrid exchange functional */
@@ -456,7 +432,7 @@
 #define  XC_MGGA_X_RSCAN                   493 /* Regularized SCAN exchange by Bartok and Yates */
 #define  XC_MGGA_C_RSCAN                   494 /* Regularized SCAN correlation by Bartok and Yates */
 #define  XC_GGA_X_S12G                     495 /* Swart 2012 GGA exchange */
-#define  XC_HYB_GGA_X_S12H                 496 /* Swart 2012 hybrid GGA exchange */
+#define  XC_HYB_GGA_X_S12H                 496 /* Swart 2012 hybrid exchange */
 #define  XC_MGGA_X_R2SCAN                  497 /* Re-regularized SCAN exchange by Furness et al */
 #define  XC_MGGA_C_R2SCAN                  498 /* Re-regularized SCAN correlation by Furness et al */
 #define  XC_HYB_GGA_XC_BLYP35              499 /* BLYP35 */
@@ -519,12 +495,12 @@
 #define  XC_GGA_C_GAPLOC                   556 /* Gaploc */
 #define  XC_GGA_C_ZVPBEINT                 557 /* another spin-dependent correction to PBEint */
 #define  XC_GGA_C_ZVPBESOL                 558 /* another spin-dependent correction to PBEsol */
-#define  XC_GGA_C_TM_LYP                   559 /* Thakkar and McCarthy reparametrization, also known as reLYP */
+#define  XC_GGA_C_TM_LYP                   559 /* Takkar and McCarthy reparametrization */
 #define  XC_GGA_C_TM_PBE                   560 /* Thakkar and McCarthy reparametrization */
 #define  XC_GGA_C_W94                      561 /* Wilson 94 (Eq. 25) */
 #define  XC_MGGA_C_KCIS                    562 /* Krieger, Chen, Iafrate, and Savin */
 #define  XC_HYB_MGGA_XC_B0KCIS             563 /* Hybrid based on KCIS */
-#define  XC_MGGA_XC_LP90                   564 /* Lee & Parr, Eq. (60) */
+#define  XC_MGGA_XC_LP90                   564 /* Lee & Parr, Eq. (56) */
 #define  XC_GGA_C_CS1                      565 /* A dynamical correlation functional */
 #define  XC_HYB_MGGA_XC_MPW1KCIS           566 /* MPW1KCIS for barrier heights */
 #define  XC_HYB_MGGA_XC_MPWKCIS1K          567 /* MPWKCIS1K for barrier heights */
@@ -613,16 +589,10 @@
 #define  XC_MGGA_X_R4SCAN                  650 /* r$^{4}$SCAN, a functional that satisfies the same exact constraints that SCAN does */
 #define  XC_MGGA_X_VCML                    651 /* Exchange part of VCML-rVV10 by Trepte and Voss */
 #define  XC_MGGA_XC_VCML_RVV10             652 /* VCML-rVV10 by Trepte and Voss */
-#define  XC_HYB_LDA_X_ERF                  653 /* Long-range corrected functional based on short-range LDA exchange (erfc) */
-#define  XC_LDA_C_PW_ERF                   654 /* Short ranged correlation LDA (erfc) */
-#define  XC_GGA_X_PBE_ERF_GWS              655 /* Short ranged PBE exchange (erfc) */
-#define  XC_HYB_GGA_X_PBE_ERF_GWS          656 /* Short-range PBE (GWS) exchange (erfc) + long-range exact exchange */
-#define  XC_GGA_C_PBE_ERF_GWS              657 /* Short ranged PBE correlation (erfc) */
 #define  XC_HYB_MGGA_XC_GAS22              658 /* Google Accelerated Science 22 */
 #define  XC_HYB_MGGA_XC_R2SCANH            659 /* r2SCANh: r2SCAN hybrid like TPSSh with 10% exact exchange */
 #define  XC_HYB_MGGA_XC_R2SCAN0            660 /* r2SCAN0: r2SCAN hybrid like PBE0 with 25% exact exchange */
 #define  XC_HYB_MGGA_XC_R2SCAN50           661 /* r2SCAN50: r2SCAN hybrid like PBE50 with 50% exact exchange */
-#define  XC_HYB_MGGA_X_WR2SCAN             662 /* Range-separated re-regularized SCAN exchange by Wittmann et al */
 #define  XC_HYB_GGA_XC_CAM_PBEH            681 /* CAM hybrid screened exchange PBE version */
 #define  XC_HYB_GGA_XC_CAMY_PBEH           682 /* CAMY hybrid screened exchange PBE version */
 #define  XC_LDA_C_UPW92                    683 /* Ruggeri, Rios, and Alavi unrestricted fit */
@@ -684,13 +654,3 @@
 #define  XC_MGGA_X_KTBM_23                 758 /* KTBM learned exchange - 23 */
 #define  XC_MGGA_X_KTBM_24                 759 /* KTBM learned exchange - 24 */
 #define  XC_MGGA_X_KTBM_GAP                760 /* KTBM learned exchange - GAP */
-#define  XC_MGGA_X_MSPBEL                  761 /* MS-PBEl, a PBE-like meta-GGA exchange */
-#define  XC_MGGA_X_RMSPBEL                 762 /* regularized MS-PBEl */
-#define  XC_MGGA_X_MSRPBEL                 763 /* MS-RPBEl, a RPBE-like meta-GGA exchange */
-#define  XC_MGGA_X_RMSRPBEL                764 /* regularized MS-RPBEl */
-#define  XC_MGGA_X_MSB86BL                 765 /* MS-B86bl, a B86b-like meta-GGA exchange */
-#define  XC_MGGA_X_RMSB86BL                766 /* regularized MS-B86bl */
-#define  XC_HYB_MGGA_X_PI_M06_2X_DL        767 /* Dispersionless physically-informed Minnesota M06-2X hybrid exchange functional */
-#define  XC_MGGA_C_PI_M06_2X_DL            768 /* Dispersionless physically-informed Minnesota M06-2X correlation functional */
-#define  XC_HYB_MGGA_X_PI_M06_2X           769 /* Physically-informed Minnesota M06-2X hybrid exchange functional */
-#define  XC_MGGA_C_PI_M06_2X               770 /* Physically-informed Minnesota M06-2X correlation functional */