30 lines
892 B
Nix
30 lines
892 B
Nix
{ stdenv, buildPythonPackage, python, fetchPypi, numpy, pyyaml, matplotlib, h5py }:
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buildPythonPackage rec {
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pname = "phonopy";
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version = "1.13.2.107";
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src = fetchPypi {
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inherit pname version;
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sha256 = "72f06728c98b9a7ab3db2d6fa2ae5d029029fbcff4e8fcfbc29f1e2620a0f905";
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};
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propagatedBuildInputs = [ numpy pyyaml matplotlib h5py ];
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checkPhase = ''
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cd test
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# dynamic structure factor test ocassionally fails do to roundoff
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# see issue https://github.com/atztogo/phonopy/issues/79
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rm spectrum/test_dynamic_structure_factor.py
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${python.interpreter} -m unittest discover -b
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cd ../..
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'';
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meta = with stdenv.lib; {
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description = "A package for phonon calculations at harmonic and quasi-harmonic levels";
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homepage = https://atztogo.github.io/phonopy/;
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license = licenses.bsd0;
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maintainers = with maintainers; [ psyanticy ];
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};
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}
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