nwchem: fix build with scalapack

Ensure scalapack is built with same ILP64
flags as blas and lapack.

Problem was introduced here:
https://github.com/NixOS/nixpkgs/pull/460967
This commit is contained in:
Markus Kowalewski
2025-11-17 11:11:48 +01:00
parent 3a3f02f6b5
commit 65f0e5df7b
2 changed files with 3 additions and 1 deletions
@@ -23,6 +23,7 @@
}:
assert blas.isILP64 == lapack.isILP64;
assert blas.isILP64 == scalapack.isILP64;
let
versionGA = "5.8.2"; # Fixed by nwchem
@@ -138,7 +139,7 @@ stdenv.mkDerivation rec {
export BLAS_SIZE=${if blas.isILP64 then "8" else "4"}
export USE_SCALAPACK="y"
export SCALAPACK="-L${scalapack}/lib -lscalapack"
export SCALAPACK_SIZE="4"
export SCALAPACK_SIZE=${if scalapack.isILP64 then "8" else "4"}
export LIBXC_INCLUDE="${lib.getDev libxc}/include"
export LIBXC_MODDIR="${lib.getDev libxc}/include"
+1
View File
@@ -13388,6 +13388,7 @@ with pkgs;
nwchem = callPackage ../applications/science/chemistry/nwchem {
blas = blas-ilp64;
lapack = lapack-ilp64;
scalapack = scalapack-ilp64;
};
autodock-vina = callPackage ../applications/science/chemistry/autodock-vina { };