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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)
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