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author | Chris Ostrouchov <chris.ostrouchov@gmail.com> | 2018-08-10 16:47:46 -0400 |
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committer | Chris Ostrouchov <chris.ostrouchov@gmail.com> | 2018-08-10 16:49:06 -0400 |
commit | 058e22e0a3bd3bda79ab6bba6421b8d134907ab6 (patch) | |
tree | 53dc6d8da3ee1c612021822854bcb11e2defab07 /pkgs/development/python-modules/dftfit | |
parent | dc552ab32e5cf266d3a4592323fbe7196169a1ab (diff) | |
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pythonPackages.dftfit: init at 0.4.11
- tests require lfs download so not run - python 3+ - fetchpypi since fetchurl is large download
Diffstat (limited to 'pkgs/development/python-modules/dftfit')
-rw-r--r-- | pkgs/development/python-modules/dftfit/default.nix | 47 |
1 files changed, 47 insertions, 0 deletions
diff --git a/pkgs/development/python-modules/dftfit/default.nix b/pkgs/development/python-modules/dftfit/default.nix new file mode 100644 index 000000000000..711f4ac1e0ec --- /dev/null +++ b/pkgs/development/python-modules/dftfit/default.nix @@ -0,0 +1,47 @@ +{ lib +, fetchPypi +, buildPythonPackage +, pymatgen +, marshmallow +, pyyaml +, pygmo +, pandas +, scipy +, numpy +, scikitlearn +, lammps-cython +, pymatgen-lammps +, pytestrunner +, pytest +, pytestcov +, pytest-benchmark +, isPy3k +, openssh +}: + +buildPythonPackage rec { + pname = "dftfit"; + version = "0.4.11"; + disabled = (!isPy3k); + + src = fetchPypi { + inherit pname version; + sha256 = "c6e36a793f9f94746bb8a04fb8316404aeacfa918704de07b15e1b4b8b62242d"; + }; + + buildInputs = [ pytestrunner ]; + checkInputs = [ pytest pytestcov pytest-benchmark openssh ]; + propagatedBuildInputs = [ pymatgen marshmallow pyyaml pygmo + pandas scipy numpy scikitlearn + lammps-cython pymatgen-lammps ]; + + # tests require git lfs download. and is quite large so skip tests + doCheck = false; + + meta = { + description = "Ab-Initio Molecular Dynamics Potential Development"; + homepage = https://gitlab.com/costrouc/dftfit; + license = lib.licenses.mit; + maintainers = with lib.maintainers; [ costrouc ]; + }; +} |