Merge pull request #249 from Nix-QChem/upd-flake

update flake.lock
Nix-QChem · Feb 13, 2023 · 4c22dfd · 4c22dfd
2 parents 8ecb310 + 1433d99
commit 4c22dfd
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Showing 10 changed files with 12 additions and 403 deletions.
diff --git a/flake.lock b/flake.lock
diff --git a/nixpkgs-opt.nix b/nixpkgs-opt.nix
@@ -23,6 +23,7 @@ let
     dkh = recallPackage dkh {};
     elpa = recallPackage elpa {};
     ergoscf = recallPackage ergoscf {};
+    harminv = recallPackage harminv {};
     hpl = recallPackage hpl {};
     hpcg = recallPackage hpcg {};
     i-pi = recallPackage i-pi {};
@@ -31,9 +32,15 @@ let
     libint = recallPackage libint {};
     libvori = recallPackage libvori {};
     libxc = recallPackage libxc {};
+    meep = python3.pkgs.toPythonApplication (recallPackage python3.pkgs.meep {});
     mkl = recallPackage mkl {};
     molden = recallPackage molden {};
+    mopac = recallPackage mopac {};
     mpi = recallPackage mpi {};
+    nwchem = recallPackage nwchem {
+      blas = final.blas-ilp64;
+      lapack = final.lapack-ilp64;
+    };
     octopus = recallPackage octopus {};
     openmm = recallPackage openmm {
       enableCuda = cfg.useCuda;
@@ -78,6 +85,7 @@ let
     });
 
     ucc = recallPackage ucc {};
+    wxmacmolplt = recallPackage wxmacmolplt {};
 
     hostPlatform = hp;
   };

diff --git a/overlay.nix b/overlay.nix
@@ -161,8 +161,6 @@ let
 
         gdma = callPackage ./pkgs/apps/gdma { };
 
-        harminv = callPackage ./pkgs/apps/harminv { };
-
         iboview = prev.libsForQt5.callPackage ./pkgs/apps/iboview { };
 
         janpa = callPackage ./pkgs/apps/janpa { };
@@ -171,19 +169,12 @@ let
 
         luscus = callPackage ./pkgs/apps/luscus { };
 
-        nwchem = callPackage ./pkgs/apps/nwchem {
-          blas = final.blas-ilp64;
-          lapack = final.lapack-ilp64;
-        };
-
         macroqc = callPackage ./pkgs/apps/macroqc { };
 
         mctc-lib = callPackage ./pkgs/lib/mctc-lib { };
 
         mctdh = callPackage ./pkgs/apps/mctdh { };
 
-        meep = super.python3.pkgs.toPythonApplication self.python3.pkgs.meep;
-
         molcas1809 = callPackage ./pkgs/apps/openmolcas/v18.09.nix {
           blas = final.blas-ilp64;
           gfortran = final.gfortran9;
@@ -213,8 +204,6 @@ let
 
         moltemplate = super.python3.pkgs.toPythonApplication self.python3.pkgs.moltemplate;
 
-        mopac = callPackage ./pkgs/apps/mopac { };
-
         mrcc = callPackage ./pkgs/apps/mrcc { };
 
         mrchem = callPackage ./pkgs/apps/mrchem { };
@@ -315,10 +304,6 @@ let
           lapack = final.lapack-ilp64;
         };
 
-        wxmacmolplt = callPackage ./pkgs/apps/wxmacmolplt {
-          wxGTK = super.wxGTK32;
-        };
-
         xtb = callPackage ./pkgs/apps/xtb { };
 
         ### Python packages

diff --git a/pkgs/apps/meep/default.nix b/pkgs/apps/meep/default.nix
diff --git a/pkgs/apps/mopac/default.nix b/pkgs/apps/mopac/default.nix