pyrox.dev
lol
pythonPackages.geometric: 1.0 -> 1.0.1
+8
-55
-50
pkgs/development/python-modules/geometric/ase-is-optional.patch
-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
+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