diff --git a/pkgs/development/python-modules/phonopy/default.nix b/pkgs/development/python-modules/phonopy/default.nix index 64abc48992ba..ce91f53e9d72 100644 --- a/pkgs/development/python-modules/phonopy/default.nix +++ b/pkgs/development/python-modules/phonopy/default.nix @@ -1,53 +1,59 @@ { lib, buildPythonPackage, - fetchPypi, + fetchFromGitHub, + + # build-system + cmake, + nanobind, + ninja, numpy, - pyyaml, - matplotlib, + scikit-build-core, + setuptools, + setuptools-scm, + + # dependencies h5py, + matplotlib, + pyyaml, scipy, spglib, + symfc, + pytestCheckHook, - pythonOlder, - setuptools, - scikit-build-core, - cmake, - setuptools-scm, - ninja, - pkg-config, - nanobind, }: buildPythonPackage rec { pname = "phonopy"; - version = "2.34.1"; + version = "2.37.0"; pyproject = true; - disabled = pythonOlder "3.7"; - - src = fetchPypi { - inherit pname version; - hash = "sha256-54lKi1zuT/m8pftZc5Oq9advU7hqcrLi/PUX/DL4g2U="; + src = fetchFromGitHub { + owner = "phonopy"; + repo = "phonopy"; + tag = "v${version}"; + hash = "sha256-Asrgf4sTriEOv4Vovejshl5HXAYQEckxbHvZ7GmSQgg="; }; - nativeBuildInputs = [ - setuptools - scikit-build-core - nanobind - setuptools-scm - ninja + build-system = [ cmake + nanobind + ninja + numpy + scikit-build-core + setuptools + setuptools-scm ]; dontUseCmakeConfigure = true; - propagatedBuildInputs = [ + dependencies = [ h5py matplotlib numpy pyyaml scipy spglib + symfc ]; nativeCheckInputs = [ pytestCheckHook ]; @@ -59,11 +65,11 @@ buildPythonPackage rec { pythonImportsCheck = [ "phonopy" ]; - meta = with lib; { + meta = { description = "Modulefor phonon calculations at harmonic and quasi-harmonic levels"; homepage = "https://phonopy.github.io/phonopy/"; - changelog = "https://github.com/phonopy/phonopy/blob/v${version}/doc/changelog.md"; - license = licenses.bsd0; - maintainers = with maintainers; [ psyanticy ]; + changelog = "http://phonopy.github.io/phonopy/changelog.html"; + license = lib.licenses.bsd0; + maintainers = with lib.maintainers; [ psyanticy ]; }; } diff --git a/pkgs/development/python-modules/symfc/default.nix b/pkgs/development/python-modules/symfc/default.nix new file mode 100644 index 000000000000..ce8f4cd947bb --- /dev/null +++ b/pkgs/development/python-modules/symfc/default.nix @@ -0,0 +1,49 @@ +{ + lib, + buildPythonPackage, + fetchFromGitHub, + setuptools, + numpy, + scipy, + spglib, + pytestCheckHook, +}: + +buildPythonPackage rec { + pname = "symfc"; + version = "1.3.3"; + pyproject = true; + + src = fetchFromGitHub { + owner = "symfc"; + repo = "symfc"; + tag = "v${version}"; + hash = "sha256-ec/HFs3txVtu46llTmcfDF8j0+mTkozdu7+RsZXaAGE="; + }; + + build-system = [ + setuptools + ]; + + dependencies = [ + numpy + scipy + spglib + ]; + + pythonImportsCheck = [ + "symfc" + ]; + + nativeCheckInputs = [ + pytestCheckHook + ]; + + meta = { + description = "Generate symmetrized force constants"; + homepage = "https://github.com/symfc/symfc"; + changelog = "https://github.com/symfc/symfc/releases/tag/v${version}"; + license = lib.licenses.bsd3; + maintainers = with lib.maintainers; [ GaetanLepage ]; + }; +} diff --git a/pkgs/top-level/python-packages.nix b/pkgs/top-level/python-packages.nix index dddf89675f97..f95226f17c0f 100644 --- a/pkgs/top-level/python-packages.nix +++ b/pkgs/top-level/python-packages.nix @@ -15943,6 +15943,8 @@ self: super: with self; { inherit (pkgs) symengine; }; + symfc = callPackage ../development/python-modules/symfc { }; + sympy = callPackage ../development/python-modules/sympy { }; symspellpy = callPackage ../development/python-modules/symspellpy { };