63 lines
1.1 KiB
Nix
63 lines
1.1 KiB
Nix
{ lib, buildPythonPackage, fetchPypi
|
|
, enum34
|
|
, glibcLocales
|
|
, matplotlib
|
|
, monty
|
|
, networkx
|
|
, numpy
|
|
, palettable
|
|
, pandas
|
|
, plotly
|
|
, pydispatcher
|
|
, requests
|
|
, ruamel_yaml
|
|
, scipy
|
|
, six
|
|
, spglib
|
|
, sympy
|
|
, tabulate
|
|
, uncertainties
|
|
}:
|
|
|
|
buildPythonPackage rec {
|
|
pname = "pymatgen";
|
|
version = "2022.0.11";
|
|
|
|
src = fetchPypi {
|
|
inherit pname version;
|
|
sha256 = "901d00105142c9added48275188e289e91b3098251ec107aef90acaef3ea6d0d";
|
|
};
|
|
|
|
nativeBuildInputs = [ glibcLocales ];
|
|
|
|
propagatedBuildInputs = [
|
|
enum34
|
|
matplotlib
|
|
monty
|
|
networkx
|
|
numpy
|
|
palettable
|
|
pandas
|
|
plotly
|
|
pydispatcher
|
|
requests
|
|
ruamel_yaml
|
|
scipy
|
|
six
|
|
spglib
|
|
sympy
|
|
tabulate
|
|
uncertainties
|
|
];
|
|
|
|
# No tests in pypi tarball.
|
|
doCheck = false;
|
|
pythonImportsCheck = [ "pymatgen" ];
|
|
|
|
meta = with lib; {
|
|
description = "A robust materials analysis code that defines core object representations for structures and molecules";
|
|
homepage = "https://pymatgen.org/";
|
|
license = licenses.mit;
|
|
maintainers = with maintainers; [ psyanticy ];
|
|
};
|
|
}
|