47 lines
1 KiB
Nix
47 lines
1 KiB
Nix
{ lib
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, fetchPypi
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, buildPythonPackage
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, pymatgen
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, marshmallow
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, pyyaml
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, pygmo
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, pandas
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, scipy
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, numpy
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, scikitlearn
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, lammps-cython
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, pymatgen-lammps
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, pytestrunner
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, pytest
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, pytestcov
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, pytest-benchmark
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, isPy3k
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, openssh
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}:
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buildPythonPackage rec {
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pname = "dftfit";
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version = "0.5.0";
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disabled = (!isPy3k);
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src = fetchPypi {
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inherit pname version;
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sha256 = "fd9e777157669d004e7c25adce3e7c697234283384c99aa0c23454173a14a7a8";
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};
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buildInputs = [ pytestrunner ];
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checkInputs = [ pytest pytestcov pytest-benchmark openssh ];
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propagatedBuildInputs = [ pymatgen marshmallow pyyaml pygmo
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pandas scipy numpy scikitlearn
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lammps-cython pymatgen-lammps ];
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# tests require git lfs download. and is quite large so skip tests
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doCheck = false;
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meta = {
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description = "Ab-Initio Molecular Dynamics Potential Development";
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homepage = https://gitlab.com/costrouc/dftfit;
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license = lib.licenses.mit;
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maintainers = with lib.maintainers; [ costrouc ];
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};
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}
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