streamlit_app.py

import streamlit as st
import basis_set_exchange as bse
from utils.input_generator import PyCrystal23Input


def main():
    # Set basic page config
    st.set_page_config(
        page_title="PyCRYSTAL23",
        page_icon='U+269B',
        layout='wide',
        initial_sidebar_state='expanded'
    )

    st.title('PyCRYSTAL23')
    st.markdown("""
        PyCRYSTAL23 is a user-friendly Python tool designed to help generate CRYSTAL23 input files with ease. 
        Whether you're a seasoned materials scientist or just starting with CRYSTAL23, this tool provides a simple and intuitive interface, 
        letting you focus on the science.
        ---        
        Get started by selecting a basis set and functional, then upload your structure file.        
        """, unsafe_allow_html=True)

    input = PyCrystal23Input()
    
    # Get basis sets
    all_basis_sets = bse.get_all_basis_names()
    user_basis_set = st.sidebar.selectbox("Basis Set", all_basis_sets, index=33)
    
    # Get user inputs
    symmetry = st.sidebar.selectbox("Find Symmetry", (True, False))
    user_functional = st.sidebar.selectbox("Functional", ('B3LYP', 'PBE', 'PBE0', 'BLYP', 'PBESOL'))
    calc_type = st.sidebar.selectbox("Calculation Type", ('Single Point Energy', 'Geometry Optimization', 'Vibrational Frequencies', 'Equation of State'))
    toldee = st.sidebar.selectbox('TOLDEE', ('6', '8', '10', '11', '12'), index=1)
    tolinteg = st.sidebar.selectbox('TOLINTEG', ('7 7 7 7 14', '8 8 8 8 16', '9 9 9 9 18', '10 10 10 10 20', '10 10 10 15 30'))
    dispersion = st.sidebar.selectbox('Dispersion', (True, False))
    shrink = st.sidebar.selectbox('SHRINK', ('2 2', '4 4', '6 6', '8 8', '10 10', '12 12'))
    
    uploaded_file = st.file_uploader("Upload Structure File", accept_multiple_files=False)
    if uploaded_file:
        # Generate input
        structures = input.get_structures(uploaded_file)
        basis_references = input.get_basis_references(user_basis_set, structures)
        
        input_dict = {
            'use_symmetry': symmetry,
            'user_basis': user_basis_set,
            'functional': user_functional,
            'structures': structures,
            'calc_type': calc_type,
            'toldee': toldee,
            'tolinteg': tolinteg,
            'dispersion': dispersion,
            'shrink': shrink
        }

        input_file = input.write_input(input_dict=input_dict)
        
        # Display input and references
        st.text_area(label="INPUT File", value=input_file, height=500)
        st.text_area(label="References", value=basis_references, height=300)

if __name__ == "__main__":
    main()