pythonPackages.dftfit: init at 0.4.11
- tests require lfs download so not run - python 3+ - fetchpypi since fetchurl is large download
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pkgs/development/python-modules/dftfit/default.nix
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47
pkgs/development/python-modules/dftfit/default.nix
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@ -0,0 +1,47 @@
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{ 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 = "0.4.11";
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disabled = (!isPy3k);
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src = fetchPypi {
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inherit pname version;
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sha256 = "c6e36a793f9f94746bb8a04fb8316404aeacfa918704de07b15e1b4b8b62242d";
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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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@ -264,6 +264,8 @@ in {
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dbus = pkgs.dbus;
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};
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dftfit = callPackage ../development/python-modules/dftfit { };
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discid = callPackage ../development/python-modules/discid { };
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discordpy = callPackage ../development/python-modules/discordpy { };
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