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(
        "\n Please drop your XYZ files here to compute the minimum supercell.")

    with gr.Tabs():
        with gr.TabItem(label="file"):
            with gr.Row():
                with gr.Column(scale=1, min_width=400):
                    example_file_a = gr.File(label="example file:",value="EXAMPLES/1WSe2-1.xyz" )
                    file_material_a = gr.File(label="material A file", )
                with gr.Column(scale=1, min_width=400):
                    example_file_b = gr.File(label="example file:",value="EXAMPLES/2C-1.xyz" )
                    file_material_b = gr.File(label="material B file", )

            max_angle = gr.Slider(0, 180, label=" min Angle:", step=1, value=90)
            max_strain = gr.Slider(0, 1, label=" max Strain:", step=0.05)
            inter_distance = gr.Slider(-0.05, 10, label=" Inter-layer distance:",info="If set to -0.05 is computed automatically.", 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()

            file_txt = gr.Text(label="Result:", info=" You can use the text below to create a 3D plot in Speck \n(high-quality atomistic system rendering).")

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

        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=True)