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Merge pull request #272067 from sheepforce/openmm-update

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

3
pkgs/top-level/all-packages.nix
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@ -34113,8 +34113,7 @@ with pkgs;
open-policy-agent = callPackage ../development/tools/open-policy-agent { }; open-policy-agent = callPackage ../development/tools/open-policy-agent { };
openmm = callPackage ../development/libraries/science/chemistry/openmm { openmm = callPackage ../development/libraries/science/chemistry/openmm {
stdenv = gcc11Stdenv; swig = swig4;
gfortran = gfortran11;
}; };
openshift = callPackage ../applications/networking/cluster/openshift { }; openshift = callPackage ../applications/networking/cluster/openshift { };