From 4e85f86a5724b4936406c0244231ad1fa11b3ed2 Mon Sep 17 00:00:00 2001
From: Guy Chronister <guychronister@outlook.com>
Date: Tue, 7 Jul 2026 18:02:34 -0500
Subject: [PATCH 1/3] nwchem: move arguments out of all-packages.nix

---
 .../science/chemistry/nwchem/default.nix      | 28 +++++++++----------
 pkgs/top-level/all-packages.nix               |  6 +---
 2 files changed, 15 insertions(+), 19 deletions(-)

diff --git a/pkgs/applications/science/chemistry/nwchem/default.nix b/pkgs/applications/science/chemistry/nwchem/default.nix
index 9b082276f676..54c5d6c6fd52 100644
--- a/pkgs/applications/science/chemistry/nwchem/default.nix
+++ b/pkgs/applications/science/chemistry/nwchem/default.nix
@@ -10,9 +10,9 @@
   gfortran,
   perl,
   mpi,
-  blas,
-  lapack,
-  scalapack,
+  blas-ilp64,
+  lapack-ilp64,
+  scalapack-ilp64,
   libxc,
   python3,
   tcsh,
@@ -22,8 +22,8 @@
   makeWrapper,
 }:
 
-assert blas.isILP64 == lapack.isILP64;
-assert blas.isILP64 == scalapack.isILP64;
+assert blas-ilp64.isILP64 == lapack-ilp64.isILP64;
+assert blas-ilp64.isILP64 == scalapack-ilp64.isILP64;
 
 let
   versionGA = "5.8.2"; # Fixed by nwchem
@@ -76,9 +76,9 @@ stdenv.mkDerivation rec {
   buildInputs = [
     tcsh
     openssh
-    blas
-    lapack
-    scalapack
+    blas-ilp64
+    lapack-ilp64
+    scalapack-ilp64
     libxc
     python3
   ];
@@ -134,12 +134,12 @@ stdenv.mkDerivation rec {
     export PYTHONHOME="${python3}"
     export PYTHONVERSION=${lib.versions.majorMinor python3.version}
 
-    export BLASOPT="-L${blas}/lib -lblas"
-    export LAPACK_LIB="-L${lapack}/lib -llapack"
-    export BLAS_SIZE=${if blas.isILP64 then "8" else "4"}
+    export BLASOPT="-L${blas-ilp64}/lib -lblas"
+    export LAPACK_LIB="-L${lapack-ilp64}/lib -llapack"
+    export BLAS_SIZE=${if blas-ilp64.isILP64 then "8" else "4"}
     export USE_SCALAPACK="y"
-    export SCALAPACK="-L${scalapack}/lib -lscalapack"
-    export SCALAPACK_SIZE=${if scalapack.isILP64 then "8" else "4"}
+    export SCALAPACK="-L${scalapack-ilp64}/lib -lscalapack"
+    export SCALAPACK_SIZE=${if scalapack-ilp64.isILP64 then "8" else "4"}
 
     export LIBXC_INCLUDE="${lib.getDev libxc}/include"
     export LIBXC_MODDIR="${lib.getDev libxc}/include"
@@ -166,7 +166,7 @@ stdenv.mkDerivation rec {
     ln -s ${gaSrc} src/tools/ga-${versionGA}.tar.gz
     cd src
     make nwchem_config
-    ${lib.optionalString (!blas.isILP64) "make 64_to_32"}
+    ${lib.optionalString (!blas-ilp64.isILP64) "make 64_to_32"}
   '';
 
   postBuild = ''
diff --git a/pkgs/top-level/all-packages.nix b/pkgs/top-level/all-packages.nix
index 4cd03901f62a..c2ef35a3286e 100644
--- a/pkgs/top-level/all-packages.nix
+++ b/pkgs/top-level/all-packages.nix
@@ -10315,11 +10315,7 @@ with pkgs;
 
   molbar = with python3Packages; toPythonApplication molbar;
 
-  nwchem = callPackage ../applications/science/chemistry/nwchem {
-    blas = blas-ilp64;
-    lapack = lapack-ilp64;
-    scalapack = scalapack-ilp64;
-  };
+  nwchem = callPackage ../applications/science/chemistry/nwchem { };
 
   pdb2pqr = with python3Packages; toPythonApplication pdb2pqr;
 

From 3068e2d8edc95bf84afdf0c4fa5d62c1b4ca2c01 Mon Sep 17 00:00:00 2001
From: Guy Chronister <guychronister@outlook.com>
Date: Tue, 7 Jul 2026 18:34:14 -0500
Subject: [PATCH 2/3] nwchem: migrate to finalAttrs, structuredAttrs, and
 strictDeps

---
 .../science/chemistry/nwchem/default.nix           | 14 ++++++++++----
 1 file changed, 10 insertions(+), 4 deletions(-)

diff --git a/pkgs/applications/science/chemistry/nwchem/default.nix b/pkgs/applications/science/chemistry/nwchem/default.nix
index 54c5d6c6fd52..a11d651b3d7a 100644
--- a/pkgs/applications/science/chemistry/nwchem/default.nix
+++ b/pkgs/applications/science/chemistry/nwchem/default.nix
@@ -20,6 +20,7 @@
   autoconf,
   libtool,
   makeWrapper,
+  mpich,
 }:
 
 assert blas-ilp64.isILP64 == lapack-ilp64.isILP64;
@@ -48,17 +49,20 @@ let
   };
 
 in
-stdenv.mkDerivation rec {
+stdenv.mkDerivation (finalAttrs: {
   pname = "nwchem";
   version = "7.2.3";
 
   src = fetchFromGitHub {
     owner = "nwchemgit";
     repo = "nwchem";
-    rev = "v${version}-release";
+    tag = "v${finalAttrs.version}-release";
     hash = "sha256-2qc4kLb/WmUJuJGonIyS7pgCfyt8yXdcpDAKU0RMY58=";
   };
 
+  strictDeps = true;
+  __structuredAttrs = true;
+
   outputs = [
     "out"
     "dev"
@@ -72,10 +76,12 @@ stdenv.mkDerivation rec {
     makeWrapper
     gfortran
     which
+    mpich
+    python3
+    openssh
   ];
   buildInputs = [
     tcsh
-    openssh
     blas-ilp64
     lapack-ilp64
     scalapack-ilp64
@@ -236,4 +242,4 @@ stdenv.mkDerivation rec {
     homepage = "https://nwchemgit.github.io";
     license = lib.licenses.ecl20;
   };
-}
+})

From 675204a0816f04aada2de59ff1d6906e7876b054 Mon Sep 17 00:00:00 2001
From: Guy Chronister <guychronister@outlook.com>
Date: Tue, 7 Jul 2026 18:36:06 -0500
Subject: [PATCH 3/3] nwchem: migrate to by-name

---
 .../nwchem/default.nix => by-name/nw/nwchem/package.nix}        | 0
 pkgs/top-level/all-packages.nix                                 | 2 --
 2 files changed, 2 deletions(-)
 rename pkgs/{applications/science/chemistry/nwchem/default.nix => by-name/nw/nwchem/package.nix} (100%)

diff --git a/pkgs/applications/science/chemistry/nwchem/default.nix b/pkgs/by-name/nw/nwchem/package.nix
similarity index 100%
rename from pkgs/applications/science/chemistry/nwchem/default.nix
rename to pkgs/by-name/nw/nwchem/package.nix
diff --git a/pkgs/top-level/all-packages.nix b/pkgs/top-level/all-packages.nix
index c2ef35a3286e..4ee9ae8f1fef 100644
--- a/pkgs/top-level/all-packages.nix
+++ b/pkgs/top-level/all-packages.nix
@@ -10315,8 +10315,6 @@ with pkgs;
 
   molbar = with python3Packages; toPythonApplication molbar;
 
-  nwchem = callPackage ../applications/science/chemistry/nwchem { };
-
   pdb2pqr = with python3Packages; toPythonApplication pdb2pqr;
 
   quantum-espresso = callPackage ../applications/science/chemistry/quantum-espresso {