From 2cbab6dbe22cbdbdc8549088ac9a788ef6244385 Mon Sep 17 00:00:00 2001
From: Markus Kowalewski <markus.kowalewski@gmail.com>
Date: Fri, 24 Nov 2023 14:55:02 +0100
Subject: [PATCH] mdtraj: remove in favor of upstream

---
 pkgs/lib/mdtraj/default.nix | 51 -------------------------------------
 pythonPackages.nix          |  2 --
 2 files changed, 53 deletions(-)
 delete mode 100644 pkgs/lib/mdtraj/default.nix

diff --git a/pkgs/lib/mdtraj/default.nix b/pkgs/lib/mdtraj/default.nix
deleted file mode 100644
index 08be4184..00000000
--- a/pkgs/lib/mdtraj/default.nix
+++ /dev/null
@@ -1,51 +0,0 @@
-{ buildPythonPackage
-, fetchFromGitHub
-, lib
-, setuptools
-, cython
-, numpy
-, scipy
-, pyparsing
-, astunparse
-, zlib
-}:
-
-buildPythonPackage rec {
-  pname = "mdtraj";
-  version = "1.9.9";
-
-  src = fetchFromGitHub {
-    owner = "mdtraj";
-    repo = pname;
-    rev = version;
-    hash = "sha256-2Jg6DyVJlRBLD/6hMtcsrAdxKF5RkpUuhAQm/lqVGeE=";
-  };
-
-  postPatch = ''
-    substituteInPlace pyproject.toml \
-      --replace "oldest-supported-numpy" "numpy" \
-      --replace "Cython~=0.29.36" "Cython"
-  '';
-
-  format = "pyproject";
-
-  buildInputs = [ zlib ];
-
-  propagatedBuildInputs = [
-    setuptools
-    cython
-    numpy
-    pyparsing
-    astunparse
-    scipy
-  ];
-
-  pythonImportsCheck = [ "mdtraj" ];
-
-  meta = with lib; {
-    description = "Open library for the analysis of molecular dynamics trajectories";
-    homepage = "https://github.com/mdtraj/mdtraj";
-    license = licenses.lgpl21Plus;
-    maintainers = [ maintainers.sheepforce ];
-  };
-}
diff --git a/pythonPackages.nix b/pythonPackages.nix
index f3723cc1..0c8e92aa 100644
--- a/pythonPackages.nix
+++ b/pythonPackages.nix
@@ -35,8 +35,6 @@ let
 
     gau2grid = callPackage ./pkgs/apps/gau2grid { };
 
-    mdtraj = callPackage ./pkgs/lib/mdtraj { };
-
     mendeleev = callPackage ./pkgs/lib/mendeleev { };
 
     moltemplate = callPackage ./pkgs/apps/moltemplate { };