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Merge pull request #272067 from sheepforce/openmm-update

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openmm: 8.0.0 -> 8.1.0
This commit is contained in:
markuskowa 2023-12-05 10:36:32 +01:00 committed by GitHub
commit 0e58059a3b
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2 changed files with 5 additions and 4 deletions
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6
pkgs/development/libraries/science/chemistry/openmm/default.nix
View File

@ -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 = ''

3
pkgs/top-level/all-packages.nix
View File

@ -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 { };