diff --git a/pkgs/development/python-modules/atomman/default.nix b/pkgs/development/python-modules/atomman/default.nix index b576504588aa..8e03dbe67af7 100644 --- a/pkgs/development/python-modules/atomman/default.nix +++ b/pkgs/development/python-modules/atomman/default.nix @@ -1,39 +1,66 @@ -{ lib, buildPythonPackage, fetchFromGitHub, isPy27 +{ lib +, buildPythonPackage , cython , datamodeldict +, fetchFromGitHub , matplotlib , numericalunits , numpy , pandas +, potentials , pytest +, pythonOlder , scipy , toolz , xmltodict +, python }: buildPythonPackage rec { - version = "1.3.0"; + version = "1.4.2"; pname = "atomman"; - disabled = isPy27; + format = "setuptools"; + + disabled = pythonOlder "3.6"; src = fetchFromGitHub { owner = "usnistgov"; - repo = "atomman"; + repo = "atomman"; rev = "v${version}"; - sha256 = "09pfykd96wmw00s3kgabghykjn8b4yjml4ybpi7kwy7ygdmzcx51"; + sha256 = "sha256-Kq4mDykYf74ylWw2golxc81CYKGokXro64YUsFctLmk="; }; - checkInputs = [ pytest ]; - propagatedBuildInputs = [ xmltodict datamodeldict numpy matplotlib scipy pandas cython numericalunits toolz ]; + propagatedBuildInputs = [ + cython + datamodeldict + matplotlib + numericalunits + numpy + pandas + potentials + scipy + toolz + xmltodict + ]; + + checkInputs = [ + pytest + ]; checkPhase = '' - py.test tests -k 'not test_atomic' + # pytestCheckHook doesn't work + py.test tests -k "not test_rootdir and not test_version \ + and not test_atomic_mass and not imageflags" ''; + pythonImportsCheck = [ + "atomman" + ]; + meta = with lib; { - homepage = "https://github.com/usnistgov/atomman/"; description = "Atomistic Manipulation Toolkit"; + homepage = "https://github.com/usnistgov/atomman/"; license = licenses.mit; - maintainers = [ maintainers.costrouc ]; + maintainers = with maintainers; [ costrouc ]; }; } diff --git a/pkgs/development/python-modules/cdcs/default.nix b/pkgs/development/python-modules/cdcs/default.nix new file mode 100644 index 000000000000..9dd8a272395b --- /dev/null +++ b/pkgs/development/python-modules/cdcs/default.nix @@ -0,0 +1,44 @@ +{ lib +, buildPythonPackage +, fetchFromGitHub +, numpy +, pandas +, pytestCheckHook +, pythonOlder +, requests +}: + +buildPythonPackage rec { + version = "0.1.5"; + pname = "cdcs"; + format = "setuptools"; + + disabled = pythonOlder "3.6"; + + src = fetchFromGitHub { + owner = "usnistgov"; + repo = "pycdcs"; + rev = "v${version}"; + sha256 = "0sd0s0mka2bvpxxiz98cjc2h5ncsb7d03af1q3w9w8pmvfsgj7pc"; + }; + + propagatedBuildInputs = [ + numpy + pandas + requests + ]; + + # Project has no tests + doCheck = false; + + pythonImportsCheck = [ + "cdcs" + ]; + + meta = with lib; { + description = "Python client for performing REST calls to configurable data curation system (CDCS) databases"; + homepage = "https://github.com/usnistgov/pycdcs"; + license = licenses.mit; + maintainers = with maintainers; [ fab ]; + }; +} diff --git a/pkgs/development/python-modules/potentials/default.nix b/pkgs/development/python-modules/potentials/default.nix new file mode 100644 index 000000000000..24db19b3c065 --- /dev/null +++ b/pkgs/development/python-modules/potentials/default.nix @@ -0,0 +1,58 @@ +{ lib +, buildPythonPackage +, fetchPypi +, ipywidgets +, cdcs +, bibtexparser +, habanero +, pandas +, requests +, numpy +, matplotlib +, unidecode +, datamodeldict +, xmltodict +, pytestCheckHook +, pythonOlder +}: + +buildPythonPackage rec { + version = "0.3.1"; + pname = "potentials"; + format = "setuptools"; + + disabled = pythonOlder "3.7"; + + src = fetchPypi { + inherit pname version; + sha256 = "02l1rav5jdfsb00byxbswyhqdnjljp9y7g4ddn4mivzi7x39qa52"; + }; + + propagatedBuildInputs = [ + ipywidgets + cdcs + bibtexparser + habanero + pandas + requests + numpy + matplotlib + unidecode + datamodeldict + xmltodict + ]; + + # Project has no tests + doCheck = false; + + pythonImportsCheck = [ + "potentials" + ]; + + meta = with lib; { + description = "Python API database tools for accessing the NIST Interatomic Potentials Repository"; + homepage = "https://github.com/usnistgov/potentials"; + license = licenses.mit; + maintainers = with maintainers; [ fab ]; + }; +} diff --git a/pkgs/top-level/python-packages.nix b/pkgs/top-level/python-packages.nix index c9b9e972dc54..a6abc29d1357 100644 --- a/pkgs/top-level/python-packages.nix +++ b/pkgs/top-level/python-packages.nix @@ -1413,6 +1413,8 @@ in { cchardet = callPackage ../development/python-modules/cchardet { }; + cdcs = callPackage ../development/python-modules/cdcs { }; + celery = callPackage ../development/python-modules/celery { }; cement = callPackage ../development/python-modules/cement { }; @@ -5926,6 +5928,8 @@ in { pot = callPackage ../development/python-modules/pot { }; + potentials = callPackage ../development/python-modules/potentials { }; + potr = callPackage ../development/python-modules/potr { }; power = callPackage ../development/python-modules/power { };