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| author | markuskowa <markus.kowalewski@gmail.com> | 2023-12-05 10:36:32 +0100 |
|---|---|---|
| committer | GitHub <noreply@github.com> | 2023-12-05 10:36:32 +0100 |
| commit | 0e58059a3b063f01daf163e63744a3c70d0a0035 (patch) | |
| tree | 3009a24665d654a0e4ad808dd31f450fcdddebe5 /pkgs | |
| parent | 80d540bd31fb46283151e7a9824cbb7ed550740a (diff) | |
| parent | 83a989d4af7b2f34d11da1a893f4d98c7624b347 (diff) | |
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Merge pull request #272067 from sheepforce/openmm-update
openmm: 8.0.0 -> 8.1.0
Diffstat (limited to 'pkgs')
| -rw-r--r-- | pkgs/development/libraries/science/chemistry/openmm/default.nix | 6 | ||||
| -rw-r--r-- | pkgs/top-level/all-packages.nix | 3 |
2 files changed, 5 insertions, 4 deletions
diff --git a/pkgs/development/libraries/science/chemistry/openmm/default.nix b/pkgs/development/libraries/science/chemistry/openmm/default.nix index 349c3be82b96..94a88bbf819a 100644 --- a/pkgs/development/libraries/science/chemistry/openmm/default.nix +++ b/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 = '' diff --git a/pkgs/top-level/all-packages.nix b/pkgs/top-level/all-packages.nix index 98b3688b0388..91172ebdabf2 100644 --- a/pkgs/top-level/all-packages.nix +++ b/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 { }; |