From 1e0fd63ba5b42de8a88fc9c1386d3a2ad1dd6e37 Mon Sep 17 00:00:00 2001 From: Joshua Kammeraad Date: Wed, 17 Apr 2024 04:54:29 +0000 Subject: [PATCH 1/2] #69 remove version cap for stk --- pyproject.toml | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/pyproject.toml b/pyproject.toml index 5a0386f..8c0e83e 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -25,7 +25,8 @@ dependencies = [ "pytest", "rdkit", "setuptools", # necessary for pyGSM to run on python 3.11 - "stk<=2021.8.2.0", + # "stk<=2021.8.2.0", + "stk", "stko<=0.0.40", "xtb", ] From 8a14815607c43535f8425a5999d74c0062438639 Mon Sep 17 00:00:00 2001 From: Joshua Kammeraad Date: Fri, 26 Apr 2024 06:56:11 +0000 Subject: [PATCH 2/2] #69 updating stk imports --- src/conformational_sampling/metal_complexes.py | 3 +-- 1 file changed, 1 insertion(+), 2 deletions(-) diff --git a/src/conformational_sampling/metal_complexes.py b/src/conformational_sampling/metal_complexes.py index beee608..d136d05 100644 --- a/src/conformational_sampling/metal_complexes.py +++ b/src/conformational_sampling/metal_complexes.py @@ -1,8 +1,7 @@ from math import cos, pi, sin from stk import Edge - -from stk.molecular.topology_graphs.metal_complex import MetalComplex +from stk.metal_complex import MetalComplex from stk.molecular.topology_graphs.metal_complex.vertices import ( BiDentateLigandVertex, MetalVertex,