From 887d449c2d502ad2216030fe961556239372bf9f Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?J=C3=B6rg=20Thalheim?= <joerg@thalheim.io>
Date: Sat, 3 Jul 2021 08:44:50 +0200
Subject: [PATCH 1/2] python3.pkgs.lammps-cython: remove

---
 .../python-modules/lammps-cython/default.nix  | 53 -------------------
 pkgs/top-level/python-packages.nix            |  2 -
 2 files changed, 55 deletions(-)
 delete mode 100644 pkgs/development/python-modules/lammps-cython/default.nix

diff --git a/pkgs/development/python-modules/lammps-cython/default.nix b/pkgs/development/python-modules/lammps-cython/default.nix
deleted file mode 100644
index cf6bdc38ffaa..000000000000
--- a/pkgs/development/python-modules/lammps-cython/default.nix
+++ /dev/null
@@ -1,53 +0,0 @@
-{ lib
-, fetchurl
-, buildPythonPackage
-, lammps-mpi
-, mpi
-, mpi4py
-, numpy
-, cython
-, pymatgen
-, ase
-, pytestrunner
-, isPy3k
-}:
-
-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 ];
-  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
-  '';
-
-  pythonImportsCheck = [ "lammps" ];
-
-  meta = {
-    description = "Pythonic Wrapper to LAMMPS using cython";
-    homepage = "https://gitlab.com/costrouc/lammps-cython";
-    license = lib.licenses.mit;
-    maintainers = with lib.maintainers; [ costrouc ];
-    # fails import check
-    broken = true;
-  };
-}
diff --git a/pkgs/top-level/python-packages.nix b/pkgs/top-level/python-packages.nix
index 5eac97ab1891..1e9c08bbfad6 100644
--- a/pkgs/top-level/python-packages.nix
+++ b/pkgs/top-level/python-packages.nix
@@ -3914,8 +3914,6 @@ in {
 
   labmath = callPackage ../development/python-modules/labmath { };
 
-  lammps-cython = callPackage ../development/python-modules/lammps-cython { };
-
   langcodes = callPackage ../development/python-modules/langcodes { };
 
   langdetect = callPackage ../development/python-modules/langdetect { };

From 18b6027ad163660e04836b28b6d3a979f4a33a3c Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?J=C3=B6rg=20Thalheim?= <joerg@thalheim.io>
Date: Sat, 3 Jul 2021 08:44:34 +0200
Subject: [PATCH 2/2] python3.pkgs.dftfit: remove

---
 .../python-modules/dftfit/default.nix         | 52 -------------------
 pkgs/top-level/python-packages.nix            |  2 -
 2 files changed, 54 deletions(-)
 delete mode 100644 pkgs/development/python-modules/dftfit/default.nix

diff --git a/pkgs/development/python-modules/dftfit/default.nix b/pkgs/development/python-modules/dftfit/default.nix
deleted file mode 100644
index 778b8c3d9843..000000000000
--- a/pkgs/development/python-modules/dftfit/default.nix
+++ /dev/null
@@ -1,52 +0,0 @@
-{ lib
-, fetchPypi
-, buildPythonPackage
-, pymatgen
-, marshmallow
-, pyyaml
-, pygmo
-, pandas
-, scipy
-, numpy
-, scikit-learn
-, lammps-cython
-, pymatgen-lammps
-, pytestrunner
-, isPy3k
-}:
-
-buildPythonPackage rec {
-  pname = "dftfit";
-  version = "0.5.1";
-  disabled = (!isPy3k);
-
-  src = fetchPypi {
-    inherit pname version;
-    sha256 = "4dcbde48948835dcf2d49d6628c9df5747a8ec505d517e374b8d6c7fe95892df";
-  };
-
-  buildInputs = [ pytestrunner ];
-  propagatedBuildInputs = [
-    pymatgen
-    marshmallow
-    pyyaml
-    pygmo
-    pandas
-    scipy
-    numpy
-    scikit-learn
-    lammps-cython
-    pymatgen-lammps
-  ];
-
-  # tests require git lfs download. and is quite large so skip tests
-  doCheck = false;
-  pythonImportsCheck = [ "dftfit" ];
-
-  meta = {
-    description = "Ab-Initio Molecular Dynamics Potential Development";
-    homepage = "https://gitlab.com/costrouc/dftfit";
-    license = lib.licenses.mit;
-    maintainers = with lib.maintainers; [ costrouc ];
-  };
-}
diff --git a/pkgs/top-level/python-packages.nix b/pkgs/top-level/python-packages.nix
index 1e9c08bbfad6..4b4cfe246795 100644
--- a/pkgs/top-level/python-packages.nix
+++ b/pkgs/top-level/python-packages.nix
@@ -1905,8 +1905,6 @@ in {
 
   devpi-common = callPackage ../development/python-modules/devpi-common { };
 
-  dftfit = callPackage ../development/python-modules/dftfit { };
-
   diagrams = callPackage ../development/python-modules/diagrams { };
 
   diceware = callPackage ../development/python-modules/diceware { };