cppe: init at 0.3.1

cppe: move pytestCheckHook to checkInputs


cppe: hash


cppe: license and hash


cppe: formatting


python3.pkgs.cppe: more tests


cppe: formatting


cppe: formatting


cppe: platforms


cppe: platforms

pkgs/development/libraries/science/chemistry/cppe/default.nix

@@ -0,0 +1,25 @@
+{ stdenv, lib, fetchFromGitHub, cmake }:
+
+stdenv.mkDerivation rec {
+  pname = "cppe";
+  version = "0.3.1";
+
+  src = fetchFromGitHub {
+    owner = "maxscheurer";
+    repo = pname;
+    rev = "v${version}";
+    sha256 = "sha256-guM7+ZWDJLcAUJtPkKLvC4LYSA2eBvER7cgwPZ7FxHw=";
+  };
+
+  nativeBuildInputs = [ cmake ];
+
+  cmakeFlags = [ "-DCMAKE_INSTALL_LIBDIR=lib" ];
+
+  meta = with lib; {
+    description = "C++ and Python library for Polarizable Embedding";
+    homepage = "https://github.com/maxscheurer/cppe";
+    license = licenses.lgpl3Only;
+    platforms = platforms.unix;
+    maintainers = [ maintainers.sheepforce ];
+  };
+}

pkgs/development/python-modules/cppe/default.nix

@@ -0,0 +1,47 @@
+{ buildPythonPackage
+, lib
+, cmake
+, cppe
+, eigen
+, python
+, pybind11
+, numpy
+, h5py
+, numba
+, scipy
+, pandas
+, polarizationsolver
+, pytest
+}:
+
+buildPythonPackage rec {
+  inherit (cppe) pname version src meta;
+
+  # The python interface requires eigen3, but builds from a checkout in tree.
+  # Using the nixpkgs version instead.
+  postPatch = ''
+    substituteInPlace setup.py \
+      --replace "external/eigen3" "${eigen}/include/eigen3"
+  '';
+
+  nativeBuildInputs = [
+    cmake
+    eigen
+  ];
+
+  dontUseCmakeConfigure = true;
+
+  buildInputs = [ pybind11 ];
+
+  checkInputs = [
+    pytest
+    h5py
+    numba
+    numpy
+    pandas
+    polarizationsolver
+    scipy
+  ];
+
+  pythonImportsCheck = [ "cppe" ];
+}

pkgs/top-level/all-packages.nix

@@ -15923,6 +15923,8 @@ with pkgs;
 
   ctpl = callPackage ../development/libraries/ctpl { };
 
+  cppe = callPackage ../development/libraries/science/chemistry/cppe { };
+
   cppdb = callPackage ../development/libraries/cppdb { };
 
   cpp-utilities = callPackage ../development/libraries/cpp-utilities { };

pkgs/top-level/python-packages.nix

@@ -1765,6 +1765,10 @@ in {
 
   cozy = callPackage ../development/python-modules/cozy { };
 
+  cppe = callPackage ../development/python-modules/cppe {
+    cppe = pkgs.cppe;
+  };
+
   cppheaderparser = callPackage ../development/python-modules/cppheaderparser { };
 
   cppy = callPackage ../development/python-modules/cppy { };