38 lines
806 B
Nix
38 lines
806 B
Nix
{ buildPythonPackage
|
|
, lib
|
|
, fetchFromGitLab
|
|
, python
|
|
, numpy
|
|
, scipy
|
|
, periodictable
|
|
, fields
|
|
}:
|
|
|
|
buildPythonPackage rec {
|
|
pname = "polarizationsolver";
|
|
version = "unstable-2021-11-02";
|
|
|
|
src = fetchFromGitLab {
|
|
owner = "reinholdt";
|
|
repo = pname;
|
|
rev = "00424ac4d1862257a55e4b16543f63ace3fe8c22";
|
|
sha256 = "sha256-LACf8Xw+o/uJ3+PD/DE/o7nwKY7fv3NyYbpjCrTTnBU=";
|
|
};
|
|
|
|
propagatedBuildInputs = [
|
|
numpy
|
|
periodictable
|
|
scipy
|
|
];
|
|
|
|
checkInputs = [ fields ];
|
|
|
|
pythonImportsCheck = [ "polarizationsolver" ];
|
|
|
|
meta = with lib; {
|
|
description = "Multipole moment solver for quantum chemistry and polarisable embedding";
|
|
homepage = "https://gitlab.com/reinholdt/polarizationsolver";
|
|
license = licenses.gpl3Plus;
|
|
maintainers = [ maintainers.sheepforce ];
|
|
};
|
|
}
|