diff --git a/pyproject.toml b/pyproject.toml index 1122fea..3b3bdd8 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -34,7 +34,7 @@ dependencies = [ 'pytest', 'matplotlib', 'setuptools', - 'scipy==1.12.0', + 'scipy', 'statsmodels', 'plotly', 'rdkit' diff --git a/requirements.txt b/requirements.txt index 044e8d4..7b1a717 100644 --- a/requirements.txt +++ b/requirements.txt @@ -5,7 +5,7 @@ mdanalysis>=2.7.0 pytest pathlib matplotlib -scipy==1.12.0 +scipy statsmodels plotly rdkit diff --git a/solvation_analysis/rdf_parser.py b/solvation_analysis/rdf_parser.py index e530899..f1ab6ae 100644 --- a/solvation_analysis/rdf_parser.py +++ b/solvation_analysis/rdf_parser.py @@ -17,7 +17,8 @@ import scipy import matplotlib.pyplot as plt import warnings -from scipy.signal import find_peaks, gaussian +from scipy.signal import find_peaks +from scipy.signal.windows import gaussian def interpolate_rdf(