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76 lines
1.2 KiB
76 lines
1.2 KiB
{ lib
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, buildPythonPackage
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, fetchFromGitHub
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, cython
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, glibcLocales
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, matplotlib
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, monty
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, networkx
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, numpy
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, palettable
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, pandas
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, plotly
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, pybtex
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, pydispatcher
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, pythonOlder
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, requests
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, ruamel-yaml
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, scipy
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, spglib
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, sympy
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, tabulate
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, uncertainties
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}:
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buildPythonPackage rec {
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pname = "pymatgen";
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version = "2022.3.29";
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format = "setuptools";
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disabled = pythonOlder "3.8";
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src = fetchFromGitHub {
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owner = "materialsproject";
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repo = "pymatgen";
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rev= "v${version}";
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hash = "sha256-B2piRWx9TfKlGTPOAAGsq2GxyfHIRBVFpk6dxES0WF0=";
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};
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nativeBuildInputs = [
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cython
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glibcLocales
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];
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propagatedBuildInputs = [
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matplotlib
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monty
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networkx
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numpy
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palettable
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pandas
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plotly
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pybtex
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pydispatcher
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requests
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ruamel-yaml
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scipy
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spglib
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sympy
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tabulate
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uncertainties
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];
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# Tests are not detected by pytest
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doCheck = false;
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pythonImportsCheck = [
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"pymatgen"
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];
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meta = with lib; {
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description = "A robust materials analysis code that defines core object representations for structures and molecules";
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homepage = "https://pymatgen.org/";
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license = licenses.mit;
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maintainers = with maintainers; [ psyanticy ];
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};
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}
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