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Merge pull request #125396 from sheepforce/qcelemental

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qcelemental: backport upstream patch
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markuskowa 2021-06-03 10:44:35 +02:00 committed by GitHub
commit 95222ea780
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1 changed files with 18 additions and 3 deletions
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21
pkgs/development/python-modules/qcelemental/default.nix
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@ -1,5 +1,5 @@
{ buildPythonPackage, lib, fetchPypi, numpy, pydantic, pint,
networkx, pytestrunner, pytestcov, pytest
{ buildPythonPackage, lib, fetchPypi, fetchpatch, numpy
, pydantic, pint, networkx, pytestrunner, pytestcov, pytest
} :
buildPythonPackage rec {
@ -14,10 +14,25 @@ buildPythonPackage rec {
sha256 = "141vw36fmacj897q26kq2bl9l0d23lyqjfry6q46aa9087dcs7ni";
};
# FIXME: Fixed upstream but not released yet. Nevertheless critical for correct behaviour.
# See https://github.com/MolSSI/QCElemental/pull/265
patches = [
(fetchpatch {
name = "SearchPath1.patch";
url = "https://github.com/MolSSI/QCElemental/commit/2211a4e59690bcb14265a60f199a5efe74fe44db.diff";
sha256 = "1ibjvmdrc103jdj79xrr11y5yji5hc966rm4ihfhfzgbvfkbjg2l";
})
(fetchpatch {
name = "SearchPath2.patch";
url = "https://github.com/MolSSI/QCElemental/commit/5a32ce33e8142047b0a00d0036621fe2750e872a.diff";
sha256 = "0gmg70vdps7k6alqclwdlxkli9d8s1fphbdvyl8wy8xrh46jw6rk";
})
];
doCheck = true;
meta = with lib; {
description = "Periodic table, physical constants, and molecule parsing for quantum chemistry.";
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;