app.py

import os

os.environ['KMP_DUPLICATE_LIB_OK']='True'

import gradio as gr
from interface_connection import compute_supercell_a, compute_supercell_b
with gr.Blocks() as latmatcher:
    gr.Markdown(
        "## Craft custom materials that precisely fit your needs wit our MaterialMattcher.\n Not sure from waht materials to start? Simply tell us your desired properties.")

    with gr.Tabs():
        with gr.TabItem(label="file"):
            with gr.Row():
                with gr.Column(scale=1, min_width=400):
                    file_source_a = gr.Dropdown(["c2db.json", ".xyz", "bespoke.json"],
                                                label="format", info="Select file format")
                    file_material_a = gr.File(label="material A file", )
                with gr.Column(scale=1, min_width=400):
                    file_source_b = gr.Dropdown(["c2db.json", ".xyz", "bespoke.json"],
                                                label="format", info="Select file format")
                    file_material_b = gr.File(label="material B file", )

            max_angle = gr.Slider(0, 180, label=" max Angle:", step=1)
            max_strain = gr.Slider(0, 1, label=" max Strain:", step=0.05)

            msc_button = gr.Button("Compute minimum super cel")

            file_angle = gr.Text(label="Optimum Angle:")
            file_strain = gr.Text(label="Best Strain:")
            file_material_ab = gr.File(label="Result", )

            plot_overlap = gr.Plot()

            msc_button.click(compute_supercell_a,
                             inputs=[file_material_a, file_material_b, file_source_a, file_source_b, max_angle,
                                     max_strain],
                             outputs=[file_material_ab, file_angle, file_strain, plot_overlap])

        with gr.TabItem(label="data"):
            with gr.Row():
                with gr.Column(scale=1, min_width=400):
                    gr.Markdown(
                        "## Host lattice:")

                    host_lattice = gr.Textbox(label="Host lattice:", lines=4)
                    host_atoms = gr.Textbox(label="Host atoms:", lines=50)

                with gr.Column(scale=1, min_width=400):
                    gr.Markdown("## Guest lattice:")

                    guest_lattice = gr.Textbox(label="Guest lattice:", lines=4)
                    guest_atoms = gr.Textbox(label="Guest atoms:", lines=50)

            max_angle = gr.Slider(0, 180, label=" max Angle:", step=1)
            max_strain = gr.Slider(0, 1, label=" max Strain:", step=0.05)
            msc_button = gr.Button("Compute minimum super cel")
            file_angle = gr.Text(label="Optimum Angle:")
            file_strain = gr.Text(label="Best Strain:")

            msc_button.click(compute_supercell_b,
                             inputs=[host_lattice, guest_lattice,
                                     host_atoms, guest_atoms,
                                     max_angle, max_strain],
                             outputs=[file_angle, file_strain])

       


latmatcher.launch(share=False)