Unverified Commit 2af04aac authored by Fabian Affolter's avatar Fabian Affolter Committed by GitHub
Browse files

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

python311Packages.cdcs: 0.2.2 -> 0.2.3
parents 32f0167e 6ed28334

pkgs/development/python-modules/cdcs/default.nix

+20 −23
Original line number Diff line number Diff line 
{ 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

+56 −44
Original line number Diff line number Diff line 
{ 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.

  };

}