create app.py

create app.py - web

app.py

@@ -0,0 +1,119 @@
+import os
+
+os.environ['KMP_DUPLICATE_LIB_OK']='True'
+
+import gradio as gr
+from interface_connection import compute_supercell_a, compute_supercell_b, gpaw_calc_energy
+
+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])
+
+        with gr.Tabs():
+            with gr.TabItem(label="GPAW calculator"):
+                file_gpaw_format = gr.Dropdown([".xyz", "bespoke.json"],
+                                            label="format", info="Select file format")
+                file_gpaw= gr.File(label="input file (xyz+celll or bespoke.json )", )
+
+                with gr.Row():
+                    convergence_forces=gr.Slider(0.001,0.1, label="convergence forces", step=0.0001)
+                    hund=gr.Dropdown(["True", "False"],label="hund", value="True" )
+                    xc=gr.Dropdown(["PBE","LDA"], allow_custom_value=True,label="xc", value="PBE")
+                    basis=gr.Dropdown(["dzp", None], allow_custom_value=True,label="basis", value=None)
+
+                gr.Markdown("Mixer:")
+                with gr.Row():
+                    beta = gr.Slider(0.000, 0.05, label="beta:", step=0.0001,value=0.01 )
+                    method = gr.Dropdown(["sum","difference", None], allow_custom_value=True, label="method:")
+                    weight = gr.Dropdown([100,200, None], allow_custom_value=True, label="weight:", value=100)
+                    backend= gr.Dropdown(["pulay", None], allow_custom_value=True, label="backend:", value=None)
+
+                gr.Markdown("Mode:")
+
+                with gr.Row():
+                    ecut=gr.Slider(100, 1000, label="ecut:", step=10,value=800 )
+                    mode_name=gr.Dropdown(["pw", None], allow_custom_value=True, label="mode_name:", value="pw")
+
+                maxiter = gr.Slider(100, 2000, label="maxiter:", step=10,value=100 )
+
+                kpts=gr.Textbox(label="KPTS:", info="kpts in dictionary list form")
+
+                gr.Markdown("log info:")
+                log_file_name=gr.Textbox(label="Name of log file",lines=1,value="gpaw_exp.log",)
+                mail=gr.Textbox( label="Mail:",
+                                 info="email at witch you wish to get the log file",
+                                 lines=1,
+                                 value="tomutvoicuandrei@gmail.com",)
+
+                gpaw_energy_button = gr.Button("Compute energy with GPAW calculator")
+                gpaw_energy=gr.Textbox(label="Potential energy:", info="computed energy:")
+
+                gpaw_energy_button.click(gpaw_calc_energy,
+                                 inputs=[file_gpaw_format,
+                                        file_gpaw,
+                                         convergence_forces,
+                                         hund,
+                                         xc, basis,
+                                         beta, method,
+                                         weight,backend,
+                                         ecut, mode_name,
+                                         maxiter, kpts,
+                                         log_file_name, mail],
+                                 outputs=[gpaw_energy])
+
+latmatcher.launch(share=False)