diff --git a/pkgs/development/python-modules/cdcs/default.nix b/pkgs/development/python-modules/cdcs/default.nix index 511a3975d97f..38c643cd10a4 100644 --- a/pkgs/development/python-modules/cdcs/default.nix +++ b/pkgs/development/python-modules/cdcs/default.nix @@ -1,36 +1,35 @@ -{ lib -, buildPythonPackage -, fetchFromGitHub -, ipython -, numpy -, pandas -, pytestCheckHook -, pythonOlder -, requests -, responses -, setuptools -, tqdm +{ + lib, + buildPythonPackage, + fetchFromGitHub, + ipython, + numpy, + pandas, + pytestCheckHook, + pythonOlder, + requests, + responses, + setuptools, + tqdm, }: buildPythonPackage rec { pname = "cdcs"; - version = "0.2.2"; - format = "setuptools"; + version = "0.2.3"; + pyproject = true; - disabled = pythonOlder "3.6"; + disabled = pythonOlder "3.8"; src = fetchFromGitHub { owner = "usnistgov"; repo = "pycdcs"; rev = "refs/tags/v${version}"; - hash = "sha256-WiNjMMcpp5K+Re44ryB7LNzr2LnnYzLZ5b0iT7u1ZiA="; + hash = "sha256-HhAzULVWkKOWDJ6IZyBy0MYc/YGAFkSTLIgpdyvw1eI="; }; - nativeBuildInputs = [ - setuptools - ]; + build-system = [ setuptools ]; - propagatedBuildInputs = [ + dependencies = [ ipython numpy pandas @@ -43,9 +42,7 @@ buildPythonPackage rec { responses ]; - pythonImportsCheck = [ - "cdcs" - ]; + pythonImportsCheck = [ "cdcs" ]; meta = with lib; { description = "Python client for performing REST calls to configurable data curation system (CDCS) databases"; diff --git a/pkgs/development/python-modules/pymatgen/default.nix b/pkgs/development/python-modules/pymatgen/default.nix index cccf04f3a21a..59981da7e780 100644 --- a/pkgs/development/python-modules/pymatgen/default.nix +++ b/pkgs/development/python-modules/pymatgen/default.nix @@ -1,57 +1,61 @@ -{ lib -, stdenv -, buildPythonPackage -, fetchFromGitHub -, ase -, cython -, glibcLocales -, joblib -, matplotlib -, monty -, networkx -, numpy -, palettable -, pandas -, plotly -, pybtex -, pydispatcher -, pytestCheckHook -, pytest-xdist -, pythonOlder -, requests -, ruamel-yaml -, scipy -, seekpath -, spglib -, sympy -, tabulate -, uncertainties +{ + lib, + stdenv, + ase, + buildPythonPackage, + cython, + fetchFromGitHub, + glibcLocales, + joblib, + matplotlib, + monty, + networkx, + oldest-supported-numpy, + palettable, + pandas, + plotly, + pybtex, + pydispatcher, + pytest-xdist, + pytestCheckHook, + pythonOlder, + requests, + ruamel-yaml, + scipy, + seekpath, + setuptools, + spglib, + sympy, + tabulate, + uncertainties, }: buildPythonPackage rec { pname = "pymatgen"; - version = "2024.2.23"; - format = "setuptools"; + version = "2024.4.13"; + pyproject = true; disabled = pythonOlder "3.8"; src = fetchFromGitHub { owner = "materialsproject"; repo = "pymatgen"; - rev= "v${version}"; - hash = "sha256-eswoup9ACj/PHVW3obcnZjD4tWemsmROZFtwGGigEYE="; + rev = "refs/tags/v${version}"; + hash = "sha256-vjasWQgwjtoM/6Y1HwK1otMFejRWEj+YBxaIYDDSeeo="; }; + build-system = [ setuptools ]; + nativeBuildInputs = [ cython glibcLocales ]; - propagatedBuildInputs = [ + dependencies = [ matplotlib monty networkx - numpy + oldest-supported-numpy palettable pandas plotly @@ -66,10 +70,17 @@ buildPythonPackage rec { uncertainties ]; + passthru.optional-dependencies = { + ase = [ ase ]; + joblib = [ joblib ]; + seekpath = [ seekpath ]; + }; + nativeCheckInputs = [ pytestCheckHook pytest-xdist ] ++ lib.flatten (builtins.attrValues passthru.optional-dependencies); + preCheck = '' # hide from tests mv pymatgen _pymatgen @@ -78,28 +89,29 @@ buildPythonPackage rec { # some tests cover the command-line scripts export PATH=$out/bin:$PATH ''; + disabledTests = [ # presumably won't work with our dir layouts "test_egg_sources_txt_is_complete" # borderline precision failure "test_thermal_conductivity" + # AssertionError + "test_dict_functionality" + "test_mean_field" + "test_potcar_not_found" + "test_read_write_lobsterin" + "test_snl" + "test_unconverged" ]; - passthru.optional-dependencies = { - ase = [ ase ]; - joblib = [ joblib ]; - seekpath = [ seekpath ]; - }; - - pythonImportsCheck = [ - "pymatgen" - ]; + pythonImportsCheck = [ "pymatgen" ]; meta = with lib; { - broken = stdenv.isDarwin; # tests segfault. that's bad. description = "A robust materials analysis code that defines core object representations for structures and molecules"; homepage = "https://pymatgen.org/"; + changelog = "https://github.com/materialsproject/pymatgen/releases/tag/v${version}"; license = licenses.mit; maintainers = with maintainers; [ psyanticy ]; + broken = stdenv.isDarwin; # tests segfault. that's bad. }; }