108 lines
2.5 KiB
Nix
108 lines
2.5 KiB
Nix
{ lib
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, ase
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, buildPythonPackage
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, cython
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, datamodeldict
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, fetchFromGitHub
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, fetchpatch
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, matplotlib
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, numericalunits
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, numpy
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, pandas
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, phonopy
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, potentials
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, pymatgen
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, pytest
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, pytestCheckHook
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, pythonOlder
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, pythonAtLeast
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, requests
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, scipy
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, toolz
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, xmltodict
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}:
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buildPythonPackage rec {
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version = "1.4.5";
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pname = "atomman";
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format = "setuptools";
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disabled = pythonOlder "3.6";
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src = fetchFromGitHub {
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owner = "usnistgov";
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repo = "atomman";
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rev = "v${version}";
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hash = "sha256-wXz/uHjXKHVKJu/HoFF2mADSBLp6UGF9ivOp2ZOz/Ys=";
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};
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patches = [
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# Fix several tests that are failing on master.
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# https://github.com/usnistgov/atomman/pull/9
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(fetchpatch {
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name = "fix-tests-1.patch";
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url = "https://github.com/usnistgov/atomman/commit/d255977a5e0ce4584e2c886f6c55ccb9f5932731.patch";
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hash = "sha256-lBFOgcozY85JfQVsVjd51Jf9mrokwQuYdxa8l7VzkqU=";
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})
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(fetchpatch {
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name = "fix-tests-2.patch";
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url = "https://github.com/usnistgov/atomman/commit/de4177f28ad7c48d482cb606f323128e2fcb86aa.patch";
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hash = "sha256-+YpwdKCT/OTue3b2GOk9Jagg26r1PTTV2Zg+GGBd8sM=";
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})
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(fetchpatch {
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name = "fix-tests-3.patch";
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url = "https://github.com/usnistgov/atomman/commit/10b168493ee883348699f1e42680423cec84bed5.patch";
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hash = "sha256-b4f3POjiceq3xApfjnKAs9dEf1trCiTIyu7hMPL0ZTw=";
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})
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(fetchpatch {
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name = "fix-tests-4.patch";
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url = "https://github.com/usnistgov/atomman/commit/057d24c70427bab3c7c530251ceb5f4e27eb5c56.patch";
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hash = "sha256-FTg/GNRZ5xigGW8SpUTIw2/GEzOxwb1rsv2wGebmZOk=";
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})
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];
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propagatedBuildInputs = [
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cython
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datamodeldict
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matplotlib
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numericalunits
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numpy
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pandas
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potentials
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requests
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scipy
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toolz
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xmltodict
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];
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preCheck = ''
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# By default, pytestCheckHook imports atomman from the current directory
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# instead of from where `pip` installs it and fails due to missing Cython
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# modules. Fix this by removing atomman from the current directory.
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#
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rm -r atomman
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'';
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checkInputs = [
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ase
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phonopy
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pymatgen
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pytest
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pytestCheckHook
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];
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disabledTests = [
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"test_unique_shifts_prototype" # needs network access to download database files
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];
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pythonImportsCheck = [
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"atomman"
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];
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meta = with lib; {
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description = "Atomistic Manipulation Toolkit";
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homepage = "https://github.com/usnistgov/atomman/";
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license = licenses.mit;
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maintainers = with maintainers; [ costrouc ];
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};
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}
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