52 lines
958 B
Nix
52 lines
958 B
Nix
{
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buildPythonPackage,
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lib,
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fetchFromGitHub,
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setuptools,
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setuptools-scm,
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numpy,
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scipy,
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attrs,
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pytest-xdist,
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pytestCheckHook,
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}:
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buildPythonPackage rec {
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pname = "iodata";
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version = "1.0.0a4";
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pyproject = true;
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src = fetchFromGitHub {
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owner = "theochem";
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repo = "iodata";
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tag = "v${version}";
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hash = "sha256-ld6V+/8lg4Du6+mHU5XuXXyMpWwyepXurerScg/bf2Q=";
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};
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build-system = [
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setuptools
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setuptools-scm
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];
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dependencies = [
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numpy
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scipy
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attrs
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];
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pythonImportsCheck = [ "iodata" ];
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nativeCheckInputs = [
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pytest-xdist
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pytestCheckHook
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];
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meta = with lib; {
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description = "Python library for reading, writing, and converting computational chemistry file formats and generating input files";
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mainProgram = "iodata-convert";
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homepage = "https://github.com/theochem/iodata";
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license = licenses.lgpl3Only;
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maintainers = [ maintainers.sheepforce ];
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};
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}
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