ManasSharma07 commited on
Commit
dce1f74
·
verified ·
1 Parent(s): 2aabc21

Update src/Home.py

Browse files
Files changed (1) hide show
  1. src/Home.py +1 -10
src/Home.py CHANGED
@@ -64,15 +64,6 @@ def embed_video():
64
  set_css()
65
  embed_video()
66
 
67
- # Set page configuration
68
- # st.set_page_config(
69
- # page_title='PyFock GUI - Interactive DFT Calculations',
70
- # layout='wide',
71
- # page_icon="⚛️",
72
- # menu_items={
73
- # 'About': "PyFock GUI - A web interface for PyFock, a pure Python DFT code with Numba JIT acceleration"
74
- # }
75
- # )
76
 
77
  # Sidebar with enhanced styling
78
  st.sidebar.image("https://raw.githubusercontent.com/manassharma07/PyFock/main/logo_crysx_pyfock.png", use_container_width=True)
@@ -507,7 +498,7 @@ with col1:
507
 
508
  max_iterations = st.number_input("Max Iterations:", min_value=1, max_value=16, value=14)
509
  conv_crit = st.number_input("Convergence Criterion:", min_value=1e-7, max_value=1e-3, value=1e-6, format="%.1e")
510
- ncores = 1#st.number_input("Number of Cores:", min_value=1, max_value=8, value=4)
511
  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.")
512
  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.")
513
 
 
64
  set_css()
65
  embed_video()
66
 
 
 
 
 
 
 
 
 
 
67
 
68
  # Sidebar with enhanced styling
69
  st.sidebar.image("https://raw.githubusercontent.com/manassharma07/PyFock/main/logo_crysx_pyfock.png", use_container_width=True)
 
498
 
499
  max_iterations = st.number_input("Max Iterations:", min_value=1, max_value=16, value=14)
500
  conv_crit = st.number_input("Convergence Criterion:", min_value=1e-7, max_value=1e-3, value=1e-6, format="%.1e")
501
+ ncores = 2#st.number_input("Number of Cores:", min_value=1, max_value=8, value=4)
502
  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.")
503
  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.")
504