Merge pull request #272067 from sheepforce/openmm-update

openmm: 8.0.0 -> 8.1.0

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

@@ -19,13 +19,13 @@
 
 stdenv.mkDerivation rec {
   pname = "openmm";
-  version = "8.0.0";
+  version = "8.1.0";
 
   src = fetchFromGitHub {
     owner = "openmm";
     repo = pname;
     rev = version;
-    hash = "sha256-89ngeZHdjyL/OoGuQ+F5eaXE1/od0EEfIgw9eKdLtL8=";
+    hash = "sha256-uNAqjklgBWM2v2z6qu17ZMFO4gn3fsnYPxyGO++UtTw=";
   };
 
   # "This test is stochastic and may occassionally fail". It does.
@@ -49,6 +49,7 @@ stdenv.mkDerivation rec {
     ++ lib.optional enableCuda cudaPackages.cudatoolkit;
 
   propagatedBuildInputs = lib.optionals enablePython (with python3Packages; [
+    setuptools
     python
     numpy
     cython
@@ -85,6 +86,7 @@ stdenv.mkDerivation rec {
       cd python
       ${python3Packages.python.pythonOnBuildForHost.interpreter} setup.py build
       ${python3Packages.python.pythonOnBuildForHost.interpreter} setup.py install --prefix=$out
+      mv $out/lib/python*/site-packages/OpenMM*.egg/{openmm,simtk} $out/lib/python*/site-packages/.
     '';
 
   postFixup = ''

pkgs/top-level/all-packages.nix

@@ -34113,8 +34113,7 @@ with pkgs;
   open-policy-agent = callPackage ../development/tools/open-policy-agent { };
 
   openmm = callPackage ../development/libraries/science/chemistry/openmm {
-    stdenv = gcc11Stdenv;
-    gfortran = gfortran11;
+    swig = swig4;
   };
 
   openshift = callPackage ../applications/networking/cluster/openshift { };