xtb: init at 6.7.1

2026-06-22 15:18:41 +00:00
parent 76aa5f0129
commit fdbf749ab6
1 changed files with 112 additions and 0 deletions
@@ -0,0 +1,112 @@
+{
+  lib,
+  stdenv,
+  fetchFromGitHub,
+
+  # nativeBuildInputs
+  gfortran,
+  meson,
+  ninja,
+  pkg-config,
+
+  # buildInputs
+  blas,
+  lapack,
+  cpcm-x,
+  dftd4,
+  mctc-lib,
+  multicharge,
+  numsa,
+  simple-dftd3,
+  tblite,
+  test-drive,
+  toml-f,
+
+  # passthru
+  nix-update-script,
+}:
+
+stdenv.mkDerivation (finalAttrs: {
+  pname = "xtb";
+  # No tagged release supports the tblite 0.6 / dftd4 4.2 API; the latest tag (6.7.1) targets
+  # tblite 0.3. Track master, which builds against the current grimme-lab stack packaged in nixpkgs
+  version = "6.7.1-unstable-2026-05-16";
+  __structuredAttrs = true;
+  strictDeps = true;
+
+  src = fetchFromGitHub {
+    owner = "grimme-lab";
+    repo = "xtb";
+    rev = "2b5cd4829290775e575807daee21560f851ff7e1";
+    hash = "sha256-dnpmbjLG6xKSLXEUdwndsA0ADTEyaTY9fJiOSXI7jD4=";
+  };
+
+  # The `solve`/`solve4` eigensolvers size the DSYGVD workspace from a `LWORK = -1` query.
+  # OpenBLAS leaves `aux(1)` as a denormal/garbage value on that query, so `int(aux(1))` falls
+  # below DSYGVD's documented minimum and the real call aborts with `DSYGVD parameter number 11 had
+  # an illegal value` (it works against reference LAPACK, which fills the query correctly).
+  # This surfaces as failures in the `gfn0` and `peeq` unit tests. Clamp the workspace sizes to the
+  # LAPACK minima so the query result can only ever grow them.
+  postPatch = ''
+    substituteInPlace src/scc_core.f90 \
+      --replace-fail "lwork=int(aux(1))"  "lwork=max(int(aux(1)),1+6*ndim+2*ndim**2)" \
+      --replace-fail "lwork=int(aux4(1))" "lwork=max(int(aux4(1)),1+6*ndim+2*ndim**2)" \
+      --replace-fail "liwork=iwork(1)"    "liwork=max(iwork(1),3+5*ndim)"
+  '';
+
+  nativeBuildInputs = [
+    gfortran
+    meson
+    ninja
+    pkg-config
+  ];
+
+  mesonFlags = [
+    # Require the optional backends rather than letting the `auto` features
+    # silently disable themselves if a dependency is not found.
+    (lib.mesonEnable "tblite" true)
+    (lib.mesonEnable "cpcmx" true)
+  ];
+
+  # Serialize the build: ninja otherwise compiles xtb's program/library objects before the
+  # library's Fortran modules are generated.
+  # `enableParallel` only controls the explicit -j flag and ninja parallelizes regardless, so the
+  # race has to be killed with an explicit -j1.
+  ninjaFlags = [ "-j1" ];
+
+  buildInputs = [
+    blas
+    cpcm-x
+    dftd4
+    lapack
+    mctc-lib
+    multicharge
+    numsa
+    simple-dftd3
+    tblite
+    test-drive
+    toml-f
+  ];
+
+  doCheck = true;
+  preCheck = ''
+    export OMP_NUM_THREADS=2
+  '';
+
+  passthru.updateScript = nix-update-script {
+    extraArgs = [ "--version=branch" ];
+  };
+
+  meta = {
+    description = "Semiempirical Extended Tight-Binding Program Package";
+    homepage = "https://github.com/grimme-lab/xtb";
+    # changelog = "https://github.com/grimme-lab/xtb/releases/tag/${finalAttrs.src.tag}";
+    license = lib.licenses.gpl3Only;
+    maintainers = with lib.maintainers; [
+      GaetanLepage
+      sheepforce
+    ];
+    mainProgram = "xtb";
+    platforms = lib.platforms.linux;
+  };
+})