pyrox.dev
python3Packages.geometric: 0.9.7.2 -> 1.0
+50
pkgs/development/python-modules/geometric/ase-is-optional.patch
+50
pkgs/development/python-modules/geometric/ase-is-optional.patch
···
···
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From aff6e4411980ac9cbe112a050c3a34ba7e305a43 Mon Sep 17 00:00:00 2001
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From: =?UTF-8?q?Roberto=20Di=20Remigio=20Eik=C3=A5s?=
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<robertodr@users.noreply.github.com>
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Date: Fri, 11 Nov 2022 09:20:25 +0100
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Subject: [PATCH] Do not import ASE stuff at the top
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Since it is an optional add-on and it's not listed in the installation requirements.
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---
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geometric/tests/test_ase_engine.py | 7 ++++++-
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1 file changed, 6 insertions(+), 1 deletion(-)
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diff --git a/geometric/tests/test_ase_engine.py b/geometric/tests/test_ase_engine.py
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index 8750763..34239b5 100644
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--- a/geometric/tests/test_ase_engine.py
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+++ b/geometric/tests/test_ase_engine.py
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@@ -10,7 +10,6 @@
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- geometry optimisation w/ ASE internal calc
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"""
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import numpy as np
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-from ase.calculators.lj import LennardJones
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from pytest import fixture, raises
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from geometric.ase_engine import EngineASE
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@@ -37,6 +36,8 @@ def molecule_h2o() -> Molecule:
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@using_ase
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def test_construction(molecule_h2o):
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+ from ase.calculators.lj import LennardJones
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+
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lj_calc = LennardJones()
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engine = EngineASE(molecule_h2o, lj_calc)
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assert engine.calculator == lj_calc
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@@ -44,6 +45,8 @@ def test_construction(molecule_h2o):
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@using_ase
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def test_from_args(molecule_h2o):
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+ from ase.calculators.lj import LennardJones
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+
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lj_calc = LennardJones(sigma=1.4, epsilon=3.0)
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# create equivalent engines in two ways
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@@ -68,6 +71,8 @@ def test_from_args(molecule_h2o):
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@using_ase
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def test_from_string(molecule_h2o):
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+ from ase.calculators.lj import LennardJones
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+
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engine = EngineASE.from_calculator_string(
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molecule_h2o, calculator_import="ase.calculators.lj.LennardJones"
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)
+17
-4
pkgs/development/python-modules/geometric/default.nix
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-4
pkgs/development/python-modules/geometric/default.nix
···
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{ buildPythonPackage, lib, fetchFromGitHub
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, networkx, numpy, scipy, six
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, pytestCheckHook
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}:
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buildPythonPackage rec {
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pname = "geometric";
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version = "0.9.7.2";
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src = fetchFromGitHub {
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owner = "leeping";
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repo = "geomeTRIC";
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rev = version;
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-
hash = "sha256-QFpfY6tWqcda6AJT17YBEuwu/4DYPbIMJU1c9/gHjaA=";
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};
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propagatedBuildInputs = [
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networkx
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numpy
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scipy
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six
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];
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checkInputs = [ pytestCheckHook ];
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···
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{ buildPythonPackage
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, lib
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, fetchFromGitHub
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, networkx
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, numpy
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, scipy
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, six
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, pytestCheckHook
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}:
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buildPythonPackage rec {
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pname = "geometric";
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version = "1.0";
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src = fetchFromGitHub {
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owner = "leeping";
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repo = "geomeTRIC";
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rev = version;
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hash = "sha256-y8dh4vZ/d1KL1EpDrle8CH/KIDMCKKZdAyJVgUFjx/o=";
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};
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patches = [
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./ase-is-optional.patch
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];
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propagatedBuildInputs = [
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networkx
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numpy
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scipy
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six
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];
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preCheck = ''
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export OMP_NUM_THREADS=2
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'';
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checkInputs = [ pytestCheckHook ];
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