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Update src/Home.py
Browse files- src/Home.py +1 -10
src/Home.py
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@@ -64,15 +64,6 @@ def embed_video():
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set_css()
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embed_video()
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# Set page configuration
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# st.set_page_config(
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# page_title='PyFock GUI - Interactive DFT Calculations',
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# layout='wide',
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# page_icon="⚛️",
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# menu_items={
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# 'About': "PyFock GUI - A web interface for PyFock, a pure Python DFT code with Numba JIT acceleration"
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# }
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# )
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# Sidebar with enhanced styling
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st.sidebar.image("https://raw.githubusercontent.com/manassharma07/PyFock/main/logo_crysx_pyfock.png", use_container_width=True)
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@@ -507,7 +498,7 @@ with col1:
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max_iterations = st.number_input("Max Iterations:", min_value=1, max_value=16, value=14)
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conv_crit = st.number_input("Convergence Criterion:", min_value=1e-7, max_value=1e-3, value=1e-6, format="%.1e")
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ncores =
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use_pyscf_grids = st.checkbox("Use PySCF Grids for XC Term", value=True, help="Use either PySCF grids or PyFock grids for DFT calculaiton. Using PySCF grids is recommended as those are relatively smaller. NOTE: This does not perform a PySCF DFT calculation, only grid generation.")
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compare_pyscf = st.checkbox("Compare energy with PySCF (will take longer)", value=False, help="Runs a KS-DFT calculation using same settings in PySCF for energy comparison.")
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set_css()
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embed_video()
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# Sidebar with enhanced styling
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st.sidebar.image("https://raw.githubusercontent.com/manassharma07/PyFock/main/logo_crysx_pyfock.png", use_container_width=True)
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max_iterations = st.number_input("Max Iterations:", min_value=1, max_value=16, value=14)
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conv_crit = st.number_input("Convergence Criterion:", min_value=1e-7, max_value=1e-3, value=1e-6, format="%.1e")
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ncores = 2#st.number_input("Number of Cores:", min_value=1, max_value=8, value=4)
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use_pyscf_grids = st.checkbox("Use PySCF Grids for XC Term", value=True, help="Use either PySCF grids or PyFock grids for DFT calculaiton. Using PySCF grids is recommended as those are relatively smaller. NOTE: This does not perform a PySCF DFT calculation, only grid generation.")
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compare_pyscf = st.checkbox("Compare energy with PySCF (will take longer)", value=False, help="Runs a KS-DFT calculation using same settings in PySCF for energy comparison.")
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