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Merge pull request #235605 from markuskowa/upd-geometric

pythonPackages.geometric: 1.0 -> 1.0.1

authored by markuskowa and committed by GitHub 2218e80d 69645e0f

+8 -55
unified split
-50
pkgs/development/python-modules/geometric/ase-is-optional.patch
··· 1 - From aff6e4411980ac9cbe112a050c3a34ba7e305a43 Mon Sep 17 00:00:00 2001 2 - From: =?UTF-8?q?Roberto=20Di=20Remigio=20Eik=C3=A5s?= 3 - <robertodr@users.noreply.github.com> 4 - Date: Fri, 11 Nov 2022 09:20:25 +0100 5 - Subject: [PATCH] Do not import ASE stuff at the top 6 - 7 - Since it is an optional add-on and it's not listed in the installation requirements. 8 - --- 9 - geometric/tests/test_ase_engine.py | 7 ++++++- 10 - 1 file changed, 6 insertions(+), 1 deletion(-) 11 - 12 - diff --git a/geometric/tests/test_ase_engine.py b/geometric/tests/test_ase_engine.py 13 - index 8750763..34239b5 100644 14 - --- a/geometric/tests/test_ase_engine.py 15 - +++ b/geometric/tests/test_ase_engine.py 16 - @@ -10,7 +10,6 @@ 17 - - geometry optimisation w/ ASE internal calc 18 - """ 19 - import numpy as np 20 - -from ase.calculators.lj import LennardJones 21 - from pytest import fixture, raises 22 - 23 - from geometric.ase_engine import EngineASE 24 - @@ -37,6 +36,8 @@ def molecule_h2o() -> Molecule: 25 - 26 - @using_ase 27 - def test_construction(molecule_h2o): 28 - + from ase.calculators.lj import LennardJones 29 - + 30 - lj_calc = LennardJones() 31 - engine = EngineASE(molecule_h2o, lj_calc) 32 - assert engine.calculator == lj_calc 33 - @@ -44,6 +45,8 @@ def test_construction(molecule_h2o): 34 - 35 - @using_ase 36 - def test_from_args(molecule_h2o): 37 - + from ase.calculators.lj import LennardJones 38 - + 39 - lj_calc = LennardJones(sigma=1.4, epsilon=3.0) 40 - 41 - # create equivalent engines in two ways 42 - @@ -68,6 +71,8 @@ def test_from_args(molecule_h2o): 43 - 44 - @using_ase 45 - def test_from_string(molecule_h2o): 46 - + from ase.calculators.lj import LennardJones 47 - + 48 - engine = EngineASE.from_calculator_string( 49 - molecule_h2o, calculator_import="ase.calculators.lj.LennardJones" 50 - )
+8 -5
pkgs/development/python-modules/geometric/default.nix
··· 1 1 { buildPythonPackage 2 2 , lib 3 3 , fetchFromGitHub 4 + , fetchpatch 4 5 , networkx 5 6 , numpy 6 7 , scipy ··· 10 11 11 12 buildPythonPackage rec { 12 13 pname = "geometric"; 13 - version = "1.0"; 14 + version = "1.0.1"; 14 15 15 16 src = fetchFromGitHub { 16 17 owner = "leeping"; 17 18 repo = "geomeTRIC"; 18 19 rev = version; 19 - hash = "sha256-y8dh4vZ/d1KL1EpDrle8CH/KIDMCKKZdAyJVgUFjx/o="; 20 + hash = "sha256-3d4z1n8+e0HgdeKLNSsHLb3XHOk09uy+gP9AwNvNITE="; 20 21 }; 21 22 22 - patches = [ 23 - ./ase-is-optional.patch 24 - ]; 23 + patches = [ (fetchpatch { 24 + name = "ase-is-optional"; 25 + url = "https://github.com/leeping/geomeTRIC/commit/aff6e4411980ac9cbe112a050c3a34ba7e305a43.patch"; 26 + hash = "sha256-JGGPX+JwkQ8Imgmyx+ReRTV+k6mxHYgm+Nd8WUjbFEg="; 27 + }) ]; 25 28 26 29 propagatedBuildInputs = [ 27 30 networkx