Merge pull request #307094 from r-ryantm/auto-update/python311Packages.cdcs

python311Packages.cdcs: 0.2.2 -> 0.2.3

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";

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.
   };
 }