2021-02-05 17:12:51 +00:00
|
|
|
{ lib, buildPythonPackage, fetchPypi
|
2020-12-07 07:45:13 +00:00
|
|
|
, enum34
|
|
|
|
|
, glibcLocales
|
|
|
|
|
, matplotlib
|
|
|
|
|
, monty
|
|
|
|
|
, networkx
|
|
|
|
|
, numpy
|
|
|
|
|
, palettable
|
|
|
|
|
, pandas
|
|
|
|
|
, plotly
|
|
|
|
|
, pydispatcher
|
|
|
|
|
, requests
|
2021-12-06 16:07:01 +00:00
|
|
|
, ruamel-yaml
|
2020-12-07 07:45:13 +00:00
|
|
|
, scipy
|
|
|
|
|
, six
|
|
|
|
|
, spglib
|
|
|
|
|
, sympy
|
|
|
|
|
, tabulate
|
|
|
|
|
, uncertainties
|
|
|
|
|
}:
|
2020-04-24 23:36:52 +00:00
|
|
|
|
|
|
|
|
buildPythonPackage rec {
|
|
|
|
|
pname = "pymatgen";
|
2021-12-06 16:07:01 +00:00
|
|
|
version = "2022.0.16";
|
2020-04-24 23:36:52 +00:00
|
|
|
|
|
|
|
|
src = fetchPypi {
|
|
|
|
|
inherit pname version;
|
2021-12-06 16:07:01 +00:00
|
|
|
sha256 = "fb4db7d547f062266a1a113d898fb0626ded5a1f9101ef79681e171b7e45fad0";
|
2020-04-24 23:36:52 +00:00
|
|
|
};
|
|
|
|
|
|
|
|
|
|
nativeBuildInputs = [ glibcLocales ];
|
2020-07-18 16:06:22 +00:00
|
|
|
|
|
|
|
|
propagatedBuildInputs = [
|
|
|
|
|
enum34
|
|
|
|
|
matplotlib
|
|
|
|
|
monty
|
|
|
|
|
networkx
|
|
|
|
|
numpy
|
|
|
|
|
palettable
|
|
|
|
|
pandas
|
|
|
|
|
plotly
|
|
|
|
|
pydispatcher
|
|
|
|
|
requests
|
2021-12-06 16:07:01 +00:00
|
|
|
ruamel-yaml
|
2020-07-18 16:06:22 +00:00
|
|
|
scipy
|
|
|
|
|
six
|
|
|
|
|
spglib
|
|
|
|
|
sympy
|
|
|
|
|
tabulate
|
2020-12-07 07:45:13 +00:00
|
|
|
uncertainties
|
2020-07-18 16:06:22 +00:00
|
|
|
];
|
2020-04-24 23:36:52 +00:00
|
|
|
|
|
|
|
|
# No tests in pypi tarball.
|
|
|
|
|
doCheck = false;
|
2021-02-17 17:02:09 +00:00
|
|
|
pythonImportsCheck = [ "pymatgen" ];
|
2020-04-24 23:36:52 +00:00
|
|
|
|
2021-01-15 22:18:51 +00:00
|
|
|
meta = with lib; {
|
2020-04-24 23:36:52 +00:00
|
|
|
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 ];
|
|
|
|
|
};
|
|
|
|
|
}
|
