Merge pull request #101065 from markuskowa/fix-molcas

openmolcas: 19.11 -> 20.10

pkgs/applications/science/chemistry/openmolcas/default.nix

@@ -7,7 +7,7 @@
 assert blas.implementation == "openblas" && lapack.implementation == "openblas";
 
 let
-  version = "19.11";
+  version = "20.10";
   gitLabRev = "v${version}";
 
   python = python3.withPackages (ps : with ps; [ six pyparsing ]);
@@ -20,18 +20,13 @@ in stdenv.mkDerivation {
     owner = "Molcas";
     repo = "OpenMolcas";
     rev = gitLabRev;
-    sha256 = "1wwqhkyyi7pw5x1ghnp83ir17zl5jsj7phhqxapybyi3bmg0i00q";
+    sha256 = "1w8av44dx5r9yp2xhf9ypdrhappvk984wrd5pa1ww0qv6j2446ic";
   };
 
-  patches = [ (fetchpatch {
-    name = "Fix-MPI-INT-size"; # upstream patch, fixes a Fortran compiler error
-    url = "https://gitlab.com/Molcas/OpenMolcas/commit/860e3350523f05ab18e49a428febac8a4297b6e4.patch";
-    sha256 = "0h96h5ikbi5l6ky41nkxmxfhjiykkiifq7vc2s3fdy1r1siv09sb";
-  }) (fetchpatch {
-    name = "fix-cisandbox"; # upstream patch, fixes a Fortran compiler error
-    url = "https://gitlab.com/Molcas/OpenMolcas/commit/d871590c8ce4689cd94cdbbc618954c65589393d.patch";
-    sha256 = "0dgz1w2rkglnis76spai3m51qa72j4bz6ppnk5zmzrr6ql7gwpgg";
-  })];
+  patches = [
+    # Required to handle openblas multiple outputs
+    ./openblasPath.patch
+];
 
   nativeBuildInputs = [ perl cmake texlive.combined.scheme-minimal makeWrapper ];
   buildInputs = [
@@ -55,7 +50,7 @@ in stdenv.mkDerivation {
     "-DTOOLS=ON"
     "-DHDF5=ON"
     "-DFDE=ON"
-    "-DOPENBLASROOT=${openblas}"
+    "-DOPENBLASROOT=${openblas.dev}"
   ];
 
   GAROOT=globalarrays;

pkgs/applications/science/chemistry/openmolcas/openblasPath.patch

@@ -0,0 +1,12 @@
+diff --git a/CMakeLists.txt b/CMakeLists.txt
+index 276ae4e2..db13e6e3 100644
+--- a/CMakeLists.txt
++++ b/CMakeLists.txt
+@@ -1507,7 +1507,6 @@ if (LINALG STREQUAL "OpenBLAS")
+     NAMES openblas
+     PATHS ${OPENBLASROOT}
+     PATH_SUFFIXES lib
+-    NO_DEFAULT_PATH
+   )
+ 
+   if (NOT LIBOPENBLAS)