diff --git a/maintainers/maintainer-list.nix b/maintainers/maintainer-list.nix index a032f3017869..0130499a993d 100644 --- a/maintainers/maintainer-list.nix +++ b/maintainers/maintainer-list.nix @@ -9161,6 +9161,12 @@ githubId = 1443459; name = "Sheena Artrip"; }; + sheepforce = { + email = "phillip.seeber@googlemail.com"; + github = "sheepforce"; + githubId = 16844216; + name = "Phillip Seeber"; + }; sheganinans = { email = "sheganinans@gmail.com"; github = "sheganinans"; diff --git a/pkgs/development/python-modules/qcelemental/default.nix b/pkgs/development/python-modules/qcelemental/default.nix new file mode 100644 index 000000000000..52cd264a005a --- /dev/null +++ b/pkgs/development/python-modules/qcelemental/default.nix @@ -0,0 +1,26 @@ +{ buildPythonPackage, lib, fetchPypi, numpy, pydantic, pint, + networkx, pytestrunner, pytestcov, pytest +} : + +buildPythonPackage rec { + pname = "qcelemental"; + version = "0.20.0"; + + checkInputs = [ pytestrunner pytestcov pytest ]; + propagatedBuildInputs = [ numpy pydantic pint networkx ]; + + src = fetchPypi { + inherit pname version; + sha256 = "141vw36fmacj897q26kq2bl9l0d23lyqjfry6q46aa9087dcs7ni"; + }; + + doCheck = true; + + meta = with lib; { + description = "Periodic table, physical constants, and molecule parsing for quantum chemistry."; + homepage = "http://docs.qcarchive.molssi.org/projects/qcelemental/en/latest/"; + license = licenses.bsd3; + platforms = platforms.linux; + maintainers = [ maintainers.sheepforce ]; + }; +} diff --git a/pkgs/top-level/python-packages.nix b/pkgs/top-level/python-packages.nix index 38ab293c872d..d39ee3091842 100644 --- a/pkgs/top-level/python-packages.nix +++ b/pkgs/top-level/python-packages.nix @@ -7007,6 +7007,8 @@ in { qasm2image = throw "qasm2image is no longer maintained (since November 2018), and is not compatible with the latest pythonPackages.qiskit versions."; # added 2020-12-09 + qcelemental = callPackage ../development/python-modules/qcelemental { }; + qdarkstyle = callPackage ../development/python-modules/qdarkstyle { }; qdldl = callPackage ../development/python-modules/qdldl { };