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Merge pull request #214936 from sheepforce/rmsd

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rmsd: init at 1.5.1
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markuskowa 2023-02-06 16:06:36 +01:00 committed by GitHub
commit 6377dcb573
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2 changed files with 29 additions and 0 deletions
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27
pkgs/development/python-modules/rmsd/default.nix Normal file
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@ -0,0 +1,27 @@
{ buildPythonPackage
, lib
, fetchPypi
, scipy
}:
buildPythonPackage rec {
pname = "rmsd";
version = "1.5.1";
propagatedBuildInputs = [ scipy ];
src = fetchPypi {
inherit pname version;
hash = "sha256-wDQoIUMqrBDpgImHeHWizYu/YkFjlxB22TaGpA8Q0Sc=";
};
pythonImportsCheck = [ "rmsd" ];
meta = with lib; {
description = "Calculate root-mean-square deviation (RMSD) between two sets of cartesian coordinates";
homepage = "https://github.com/charnley/rmsd";
license = licenses.bsd2;
platforms = platforms.linux;
maintainers = with maintainers; [ sheepforce markuskowa ];
};
}

2
pkgs/top-level/python-packages.nix
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@ -10067,6 +10067,8 @@ self: super: with self; {
rmrl = callPackage ../development/python-modules/rmrl { };
rmsd = callPackage ../development/python-modules/rmsd { };
rnc2rng = callPackage ../development/python-modules/rnc2rng { };
rnginline = callPackage ../development/python-modules/rnginline { };