Merge pull request #132554 from markuskowa/add-ergoscf

ergoscf: init at 3.8

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

···
+{ lib, stdenv, fetchurl, blas, lapack } :
+
+stdenv.mkDerivation rec {
+  pname = "ergoscf";
+  version = "3.8";
+
+  src = fetchurl {
+    url = "http://www.ergoscf.org/source/tarfiles/ergo-${version}.tar.gz";
+    sha256 = "1s50k2gfs3y6r5kddifn4p0wmj0yk85wm5vf9v3swm1c0h43riix";
+  };
+
+  buildInputs = [ blas lapack ];
+
+  patches = [ ./math-constants.patch ];
+
+  postPatch = ''
+    patchShebangs ./test
+  '';
+
+  configureFlags = [
+    "--enable-linalgebra-templates"
+    "--enable-performance"
+  ] ++ lib.optional stdenv.isx86_64 "--enable-sse-intrinsics";
+
+  LDFLAGS = "-lblas -llapack";
+
+  enableParallelBuilding = true;
+
+  OMP_NUM_THREADS = 2; # required for check phase
+
+  doCheck = true;
+
+  meta = with lib; {
+    description = "Quantum chemistry program for large-scale self-consistent field calculations";
+    homepage = "http://www.ergoscf.org";
+    license = licenses.gpl3Plus;
+    maintainers = [ maintainers.markuskowa ];
+    platforms = platforms.linux;
+  };
+}

pkgs/applications/science/chemistry/ergoscf/math-constants.patch

···
+diff --git a/source/dft/functionals.h b/source/dft/functionals.h
+index fde49ba..f7a61fc 100644
+--- a/source/dft/functionals.h
++++ b/source/dft/functionals.h
+@@ -59,6 +59,14 @@
+ #define EXTERN_C
+ #endif
+ 
++#ifndef M_PI
++#define M_PI 3.14159265358979323846
++#endif
++
++#ifndef M_SQRT2
++#define M_SQRT2        1.41421356237309504880
++#endif
++
+ typedef ergo_real real;
+ 
+ #if defined(FUNC_PRECISION) && FUNC_PRECISION == 1

pkgs/top-level/all-packages.nix

···
 
   d-seams = callPackage ../applications/science/chemistry/d-seams {};
 
+  ergoscf = callPackage ../applications/science/chemistry/ergoscf { };
+
   gwyddion = callPackage ../applications/science/chemistry/gwyddion {};
 
   jmol = callPackage ../applications/science/chemistry/jmol {