st-speckmol v0.0.6

[avrabyt]

Changes

#13

• Deprecation notice for spec_plot and add_spec_param
• Fixed function typos and implementation of speck_plot and add_speck_param
• __version__ function ➡️ for version checked
• v0.0.5.1 had all functions in utils.py , ➡️ now moved to __initi__.py

Installation

pip install st-speckmol

Upgrade to the newest version

pip install --upgrade st-speckmol

from st_speckmol import speck_plot
print(print(st_speckmol.__version__))

Usage

Download folder xyz_mol_examples

import streamlit as st
import glob
from st_speckmol import speck_plot

# Example files path
ex_files = glob.glob("xyz_mol_examples/*.xyz")
with st.sidebar:
    example_xyz = st.selectbox("Select a molecule",ex_files)
    f = open(example_xyz,"r")
    example_xyz = f.read()

res = speck_plot(example_xyz)

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This discussion was created from the release st-speckmol v0.0.6.