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Merge pull request #180890 from fabaff/qcengine-ordering

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python310Packages.qcelemental: add pythonImportsCheck, python310Packages.qcengine: add pythonImportsCheck
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Fabian Affolter 2022-07-10 00:30:21 +02:00 committed by GitHub
commit c350ee6d9a
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2 changed files with 40 additions and 23 deletions
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32
pkgs/development/python-modules/qcelemental/default.nix
View file

@ -1,37 +1,47 @@
{ stdenv
, buildPythonPackage, lib, fetchPypi
, buildPythonPackage
, lib
, fetchPypi
, networkx
, numpy
, pint
, pydantic
, pytestCheckHook
} :
, pythonOlder
}:
buildPythonPackage rec {
pname = "qcelemental";
version = "0.25.0";
format = "setuptools";
disabled = pythonOlder "3.7";
src = fetchPypi {
inherit pname version;
sha256 = "sha256-v1yu6yBEtgVsheku/8YaIaXrsVgMzcFlWAuySPhYgyQ=";
hash = "sha256-v1yu6yBEtgVsheku/8YaIaXrsVgMzcFlWAuySPhYgyQ=";
};
propagatedBuildInputs = [
numpy
pydantic
pint
networkx
numpy
pint
pydantic
];
checkInputs = [ pytestCheckHook ];
checkInputs = [
pytestCheckHook
];
doCheck = true;
pythonImportsCheck = [
"qcelemental"
];
meta = with lib; {
broken = stdenv.isDarwin;
description = "Periodic table, physical constants, and molecule parsing for quantum chemistry";
homepage = "http://docs.qcarchive.molssi.org/projects/qcelemental/en/latest/";
description = "Periodic table, physical constants and molecule parsing for quantum chemistry";
homepage = "http://docs.qcarchive.molssi.org/projects/qcelemental/";
license = licenses.bsd3;
maintainers = [ maintainers.sheepforce ];
maintainers = with maintainers; [ sheepforce ];
};
}

31
pkgs/development/python-modules/qcengine/default.nix
View file

@ -1,19 +1,26 @@
{ buildPythonPackage
, lib
{ lib
, buildPythonPackage
, fetchPypi
, psutil
, py-cpuinfo
, pydantic
, pytestCheckHook
, pythonOlder
, pyyaml
, qcelemental
, pytestCheckHook
}:
buildPythonPackage rec {
pname = "qcengine";
version = "0.24.0";
format = "setuptools";
checkInputs = [ pytestCheckHook ];
disabled = pythonOlder "3.7";
src = fetchPypi {
inherit pname version;
hash = "sha256-T6/gC3HHCnI3O1Gkj/MdistL93bwymtEfNF6PmA7TN0=";
};
propagatedBuildInputs = [
psutil
@ -23,18 +30,18 @@ buildPythonPackage rec {
qcelemental
];
src = fetchPypi {
inherit pname version;
sha256 = "sha256-T6/gC3HHCnI3O1Gkj/MdistL93bwymtEfNF6PmA7TN0=";
};
checkInputs = [
pytestCheckHook
];
doCheck = true;
pythonImportsCheck = [
"qcengine"
];
meta = with lib; {
description = "Quantum chemistry program executor and IO standardizer (QCSchema) for quantum chemistry";
homepage = "http://docs.qcarchive.molssi.org/projects/qcelemental/en/latest/";
homepage = "http://docs.qcarchive.molssi.org/projects/qcelemental/";
license = licenses.bsd3;
platforms = [ "x86_64-linux" ];
maintainers = [ maintainers.sheepforce ];
maintainers = with maintainers; [ sheepforce ];
};
}