Merge pull request #146995 from sheepforce/qcelemental
python3.pkgs.qcelemental: 0.23.0 -> 0.24.0, python3.pkgs.qcengine: 0.20.1 -> 0.21.0
This commit is contained in:
commit
4ec0d5209f
|
@ -1,26 +1,35 @@
|
|||
{ buildPythonPackage, lib, fetchPypi, numpy
|
||||
, pydantic, pint, networkx, pytest-runner, pytest-cov, pytest
|
||||
{ buildPythonPackage, lib, fetchPypi
|
||||
, networkx
|
||||
, numpy
|
||||
, pint
|
||||
, pydantic
|
||||
, pytestCheckHook
|
||||
} :
|
||||
|
||||
buildPythonPackage rec {
|
||||
pname = "qcelemental";
|
||||
version = "0.23.0";
|
||||
|
||||
checkInputs = [ pytest-runner pytest-cov pytest ];
|
||||
propagatedBuildInputs = [ numpy pydantic pint networkx ];
|
||||
version = "0.24.0";
|
||||
|
||||
src = fetchPypi {
|
||||
inherit pname version;
|
||||
sha256 = "642bc86ce937621ddfb1291cbff0851be16b26feb5eec562296999e36181cee3";
|
||||
sha256 = "sha256-XcsR89tu26EG5AcXqmndkESLGWZ8eKmTkjaLziosawE=";
|
||||
};
|
||||
|
||||
propagatedBuildInputs = [
|
||||
numpy
|
||||
pydantic
|
||||
pint
|
||||
networkx
|
||||
];
|
||||
|
||||
checkInputs = [ pytestCheckHook ];
|
||||
|
||||
doCheck = true;
|
||||
|
||||
meta = with lib; {
|
||||
description = "Periodic table, physical constants, and molecule parsing for quantum chemistry";
|
||||
homepage = "http://docs.qcarchive.molssi.org/projects/qcelemental/en/latest/";
|
||||
license = licenses.bsd3;
|
||||
platforms = platforms.linux;
|
||||
maintainers = [ maintainers.sheepforce ];
|
||||
};
|
||||
}
|
||||
|
|
|
@ -1,28 +1,31 @@
|
|||
{ buildPythonPackage, lib, fetchPypi, pyyaml, qcelemental, pydantic
|
||||
, py-cpuinfo, psutil, pytest-runner, pytest, pytest-cov
|
||||
} :
|
||||
{ buildPythonPackage
|
||||
, lib
|
||||
, fetchPypi
|
||||
, psutil
|
||||
, py-cpuinfo
|
||||
, pydantic
|
||||
, pyyaml
|
||||
, qcelemental
|
||||
, pytestCheckHook
|
||||
}:
|
||||
|
||||
buildPythonPackage rec {
|
||||
pname = "qcengine";
|
||||
version = "0.20.1";
|
||||
version = "0.21.0";
|
||||
|
||||
checkInputs = [
|
||||
pytest-runner
|
||||
pytest-cov
|
||||
pytest
|
||||
];
|
||||
checkInputs = [ pytestCheckHook ];
|
||||
|
||||
propagatedBuildInputs = [
|
||||
psutil
|
||||
py-cpuinfo
|
||||
pydantic
|
||||
pyyaml
|
||||
qcelemental
|
||||
pydantic
|
||||
py-cpuinfo
|
||||
psutil
|
||||
];
|
||||
|
||||
src = fetchPypi {
|
||||
inherit pname version;
|
||||
sha256 = "hZxE7b0bOx/B8Kz4cgBC7wV23OikRxwrdZ4UQ8G/yhg=";
|
||||
sha256 = "sha256-ZsPKvbaZ7BBZuOmzq12ism/HyWYcLlQHgZaTzmIsMq4=";
|
||||
};
|
||||
|
||||
doCheck = true;
|
||||
|
|
Loading…
Reference in a new issue