From dc552ab32e5cf266d3a4592323fbe7196169a1ab Mon Sep 17 00:00:00 2001
From: Chris Ostrouchov <chris.ostrouchov@gmail.com>
Date: Fri, 10 Aug 2018 16:46:44 -0400
Subject: pythonPackages.lammps-cython: init at 0.5.7

 - python 3+
 - all tests pass
 - fetchurl since project based in gitlab and to run tests
---
 .../python-modules/lammps-cython/default.nix       | 53 ++++++++++++++++++++++
 1 file changed, 53 insertions(+)
 create mode 100644 pkgs/development/python-modules/lammps-cython/default.nix

(limited to 'pkgs/development')

diff --git a/pkgs/development/python-modules/lammps-cython/default.nix b/pkgs/development/python-modules/lammps-cython/default.nix
new file mode 100644
index 000000000000..501e4adc21d6
--- /dev/null
+++ b/pkgs/development/python-modules/lammps-cython/default.nix
@@ -0,0 +1,53 @@
+{ lib
+, fetchurl
+, buildPythonPackage
+, lammps-mpi
+, mpi
+, mpi4py
+, numpy
+, cython
+, pymatgen
+, ase
+, pytestrunner
+, pytest
+, pytestcov
+, isPy3k
+, openssh
+}:
+
+buildPythonPackage rec {
+  pname = "lammps-cython";
+  version = "0.5.7";
+  disabled = (!isPy3k);
+
+  src = fetchurl {
+     url = "https://gitlab.com/costrouc/${pname}/-/archive/v${version}/${pname}-v${version}.tar.gz";
+     sha256 = "1wj9scmjdl00af13b5ihfccrjpikrdgkzd88ialam1nkxvxi42bl";
+  };
+
+  buildInputs = [ cython pytestrunner ];
+  checkInputs = [ pytest pytestcov openssh ];
+  propagatedBuildInputs = [ mpi4py pymatgen ase numpy ];
+
+  preBuild = ''
+    echo "Creating lammps.cfg file..."
+    cat << EOF > lammps.cfg
+    [lammps]
+    lammps_include_dir = ${lammps-mpi}/include
+    lammps_library_dir = ${lammps-mpi}/lib
+    lammps_library = lammps_mpi
+
+    [mpi]
+    mpi_include_dir = ${mpi}/include
+    mpi_library_dir = ${mpi}/lib
+    mpi_library     = mpi
+    EOF
+  '';
+
+  meta = {
+    description = "Pythonic Wrapper to LAMMPS using cython";
+    homepage = https://gitlab.com/costrouc/lammps-cython;
+    license = lib.licenses.mit;
+    maintainers = with lib.maintainers; [ costrouc ];
+  };
+}
-- 
cgit 1.4.1