From 67beca705994d2c53d942543f1ab956bc85f837c Mon Sep 17 00:00:00 2001 From: hmacdope Date: Wed, 3 Jul 2024 15:04:21 +1000 Subject: [PATCH 1/3] try unpin --- pyproject.toml | 2 +- requirements.txt | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) 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 From 7e28cd5bf96e6acb723c0927f9b04304bab4113f Mon Sep 17 00:00:00 2001 From: hmacdope Date: Wed, 3 Jul 2024 15:30:38 +1000 Subject: [PATCH 2/3] try import --- solvation_analysis/rdf_parser.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/solvation_analysis/rdf_parser.py b/solvation_analysis/rdf_parser.py index e530899..aaed481 100644 --- a/solvation_analysis/rdf_parser.py +++ b/solvation_analysis/rdf_parser.py @@ -17,8 +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( bins: np.ndarray, rdf: np.ndarray, floor: float = 0.05, cutoff: float = 5 From 009542ea562838958b6083b17e132d02a09581ce Mon Sep 17 00:00:00 2001 From: hmacdope Date: Wed, 3 Jul 2024 15:33:16 +1000 Subject: [PATCH 3/3] fix lint --- solvation_analysis/rdf_parser.py | 1 + 1 file changed, 1 insertion(+) diff --git a/solvation_analysis/rdf_parser.py b/solvation_analysis/rdf_parser.py index aaed481..f1ab6ae 100644 --- a/solvation_analysis/rdf_parser.py +++ b/solvation_analysis/rdf_parser.py @@ -20,6 +20,7 @@ from scipy.signal import find_peaks from scipy.signal.windows import gaussian + def interpolate_rdf( bins: np.ndarray, rdf: np.ndarray, floor: float = 0.05, cutoff: float = 5 ) -> tuple[UnivariateSpline, tuple[float, float]]: