From 3e75c32a6cf8ed5ebc076ab4a3771bcd0f1dca9d Mon Sep 17 00:00:00 2001 From: Johannes Steinmetzer Date: Wed, 8 Nov 2023 15:42:55 +0100 Subject: [PATCH] fix: calculatate_property()-call lacked an argument --- pysisyphus/marcus_dim/fit.py | 6 ++++-- 1 file changed, 4 insertions(+), 2 deletions(-) diff --git a/pysisyphus/marcus_dim/fit.py b/pysisyphus/marcus_dim/fit.py index 6f2f91611..1a122cb2e 100644 --- a/pysisyphus/marcus_dim/fit.py +++ b/pysisyphus/marcus_dim/fit.py @@ -13,7 +13,7 @@ import time from typing import Callable, List, Tuple -from distributed import Client, LocalCluster +from distributed import Client import matplotlib.pyplot as plt import numpy as np @@ -477,7 +477,9 @@ def calculate_property(i, coords): if i % 5 == 0: print(f"\t{i}") sys.stdout.flush() - all_properties[i] = calculate_property(i) + all_properties[i] = calculate_property( + i, batch_displ_coords[i - start_ind] + ) # End loop over calculations in one batch batch_dur = time.time() - batch_start