diff options
| -rw-r--r-- | pkgs/development/python-modules/dftfit/default.nix | 47 | ||||
| -rw-r--r-- | pkgs/top-level/python-packages.nix | 2 |
2 files changed, 49 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 ]; + }; +} diff --git a/pkgs/top-level/python-packages.nix b/pkgs/top-level/python-packages.nix index f1499b5d42a5..8240e7b95578 100644 --- a/pkgs/top-level/python-packages.nix +++ b/pkgs/top-level/python-packages.nix @@ -264,6 +264,8 @@ in { dbus = pkgs.dbus; }; + dftfit = callPackage ../development/python-modules/dftfit { }; + discid = callPackage ../development/python-modules/discid { }; discordpy = callPackage ../development/python-modules/discordpy { }; |