Merge pull request #193 from markuskowa/ups-molcas

molcas: use upstream version
Nix-QChem · May 16, 2022 · f3d6d28 · f3d6d28
2 parents 175598e + 4b0f816
commit f3d6d28
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Showing 4 changed files with 20 additions and 185 deletions.
diff --git a/flake.lock b/flake.lock
diff --git a/overlay.nix b/overlay.nix
@@ -173,10 +173,23 @@ let
           gfortran = final.gfortran9;
         };
 
-        molcas = callPackage ./pkgs/apps/openmolcas/default.nix {
-          stdenv = aggressiveStdenv;
-          blas = final.blas-ilp64;
-        };
+        molcas = let
+          molcasOpt = prev.openmolcas.override {
+            stdenv = aggressiveStdenv;
+            hdf5-cpp = self.hdf5-full;
+          };
+        in molcasOpt.overrideAttrs (oldAttrs: {
+          buildInputs = oldAttrs.buildInputs ++ [ self.chemps2 ];
+          cmakeFlags = oldAttrs.cmakeFlags ++ [
+            "-DWFA=ON"
+            "-DCHEMPS2=ON" "-DCHEMPS2_DIR=${self.chemps2}/bin"
+          ];
+          prePatch = ''
+            rm -r External/libwfa
+            cp -r ${self.libwfa.src} External/libwfa
+            chmod -R u+w External/
+          '';
+        });
 
         moltemplate = super.python3.pkgs.toPythonApplication self.python3.pkgs.moltemplate;
 

diff --git a/pkgs/apps/openmolcas/MKL-MPICH.patch b/pkgs/apps/openmolcas/MKL-MPICH.patch
diff --git a/pkgs/apps/openmolcas/default.nix b/pkgs/apps/openmolcas/default.nix