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python312Packages.pymatgen: 2024.2.23 -> 2024.4.13

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Diff: https://github.com/materialsproject/pymatgen/compare/refs/tags/v2024.2.23...v2024.4.13

Changelog: https://github.com/materialsproject/pymatgen/releases/tag/v2024.4.13
This commit is contained in:
Fabian Affolter 2024-04-27 15:03:43 +02:00
parent 0760614080
commit 0d9c130d75
1 changed files with 15 additions and 8 deletions
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23
pkgs/development/python-modules/pymatgen/default.nix
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@ -31,7 +31,7 @@
buildPythonPackage rec {
pname = "pymatgen";
version = "2024.2.23";
version = "2024.4.13";
pyproject = true;
disabled = pythonOlder "3.8";
@ -40,7 +40,7 @@ buildPythonPackage rec {
owner = "materialsproject";
repo = "pymatgen";
rev= "refs/tags/v${version}";
hash = "sha256-eswoup9ACj/PHVW3obcnZjD4tWemsmROZFtwGGigEYE=";
hash = "sha256-vjasWQgwjtoM/6Y1HwK1otMFejRWEj+YBxaIYDDSeeo=";
};
build-system = [
@ -71,6 +71,12 @@ buildPythonPackage rec {
uncertainties
];
passthru.optional-dependencies = {
ase = [ ase ];
joblib = [ joblib ];
seekpath = [ seekpath ];
};
nativeCheckInputs = [
pytestCheckHook
pytest-xdist
@ -90,14 +96,15 @@ buildPythonPackage rec {
"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"
];