89 lines
1.6 KiB
Nix
89 lines
1.6 KiB
Nix
{
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lib,
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stdenv,
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buildPythonPackage,
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fetchFromGitHub,
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# build-system
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pybind11,
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setuptools,
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# dependencies
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ase,
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joblib,
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numpy,
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scikit-learn,
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scipy,
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sparse,
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# tests
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pytestCheckHook,
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}:
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buildPythonPackage rec {
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pname = "dscribe";
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version = "2.1.1";
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pyproject = true;
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src = fetchFromGitHub {
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owner = "singroup";
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repo = "dscribe";
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tag = "v${version}";
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fetchSubmodules = true; # Bundles a specific version of Eigen
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hash = "sha256-2JY24cR2ie4+4svVWC4rm3Iy6Wfg0n2vkINz032kPWc=";
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};
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build-system = [
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pybind11
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setuptools
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];
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dependencies = [
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ase
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joblib
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numpy
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scikit-learn
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scipy
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sparse
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];
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pythonImportsCheck = [
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"dscribe"
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"dscribe.ext"
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];
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# Prevents python from loading dscribe from the current working directory instead of using $out
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preCheck = ''
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rm -rf dscribe
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'';
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nativeCheckInputs = [
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pytestCheckHook
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];
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disabledTests = [
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# AttributeError: module 'numpy' has no attribute 'product'
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"test_extended_system"
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]
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++
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lib.optionals
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((stdenv.hostPlatform.isLinux && stdenv.hostPlatform.isAarch64) || stdenv.hostPlatform.isDarwin)
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[
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# AssertionError on a numerical test
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"test_cell_list"
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]
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++ lib.optionals stdenv.hostPlatform.isDarwin [
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# Fatal Python error: Aborted
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# matplotlib/backend_bases.py", line 2654 in create_with_canvas
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"test_examples"
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];
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meta = {
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description = "Machine learning descriptors for atomistic systems";
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homepage = "https://github.com/SINGROUP/dscribe";
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license = lib.licenses.asl20;
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maintainers = [ lib.maintainers.sheepforce ];
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};
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}
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