@@ -1494,9 +1494,12 @@ def render_atat_sqs_section():
14941494 else :
14951495 element_list = [2 , 2 ]
14961496 composition_input = []
1497- chem_symbols , target_concentrations , otrs = render_site_sublattice_selector_fixed (
1498- working_structure , all_sites , unique_sites , supercell_multiplicity
1499- )
1497+ taby , tabx = st .tabs (
1498+ ["🔵3️⃣ Step 3: Configure Sublattices" , "➕🎲 Random Structure Quality Check" ])
1499+ with taby :
1500+ chem_symbols , target_concentrations , otrs = render_site_sublattice_selector_fixed (
1501+ working_structure , all_sites , unique_sites , supercell_multiplicity
1502+ )
15001503
15011504 if composition_mode == "🔄 Global Composition" :
15021505
@@ -1612,6 +1615,18 @@ def render_atat_sqs_section():
16121615 except Exception as e :
16131616 st .error (f"Error creating concentration preview: { e } " )
16141617 else :
1618+ if len (element_list ) >= 2 or (use_sublattice_mode and target_concentrations ):
1619+ with tabx :
1620+ from random_vs_sqs_analysis import render_random_analysis_standalone
1621+
1622+ render_random_analysis_standalone (
1623+ working_structure = working_structure ,
1624+ target_concentrations = target_concentrations ,
1625+ transformation_matrix = transformation_matrix ,
1626+ use_sublattice_mode = use_sublattice_mode ,
1627+ chem_symbols = chem_symbols ,
1628+ total_atoms = len (supercell_preview )
1629+ )
16151630 display_sublattice_preview_fixed (target_concentrations , chem_symbols , transformation_matrix , working_structure ,
16161631 unique_sites )
16171632
@@ -1732,6 +1747,7 @@ def render_atat_sqs_section():
17321747
17331748 col_button , col_clear = st .columns ([3 , 1 ])
17341749
1750+
17351751 with col_button :
17361752 if not target_concentrations :
17371753 st .warning ("Create at least 1 sublattice (with minimum of two elements) first." )
@@ -3682,7 +3698,7 @@ def render_site_sublattice_selector_fixed(working_structure, all_sites, unique_s
36823698 if sublattice_data :
36833699 tab_names = [f"Sublattice { data ['sublattice_letter' ]} " for data in sublattice_data ]
36843700 tabs = st .tabs (tab_names )
3685-
3701+
36863702 css = '''
36873703 <style>
36883704 .stTabs [data-baseweb="tab-list"] button [data-testid="stMarkdownContainer"] p {
@@ -4842,7 +4858,7 @@ def render_extended_optimization_analysis_tab():
48424858 for i , result in enumerate (parallel_results ):
48434859 color = colors [i % len (colors )]
48444860 line_style = dict (color = color ,
4845- width = 3 if result == best_run else 2 if result == worst_run else 1 )
4861+ width = 4 if result == best_run else 3 if result == worst_run else 2 )
48464862
48474863 name_suffix = " (Best)" if result == best_run else " (Worst)" if result == worst_run else ""
48484864
@@ -4867,21 +4883,22 @@ def render_extended_optimization_analysis_tab():
48674883 legend = dict (
48684884 yanchor = "top" ,
48694885 y = 0.99 ,
4870- xanchor = "left " ,
4871- x = 0.01 ,
4886+ xanchor = "right " ,
4887+ x = 0.99 ,
48724888 font = dict (size = 16 )
48734889 ),
48744890 font = dict (size = 20 , family = "Arial" ),
48754891 xaxis = dict (
48764892 title_font = dict (size = 20 , family = "Arial Black" ),
4877- tickfont = dict (size = 16 )
4893+ tickfont = dict (size = 18 , color = "black" )
48784894 ),
48794895 yaxis = dict (
48804896 title_font = dict (size = 20 , family = "Arial Black" ),
4881- tickfont = dict (size = 16 )
4897+ tickfont = dict (size = 18 , color = "black" )
48824898 )
48834899 )
48844900
4901+
48854902 st .plotly_chart (fig , use_container_width = True )
48864903
48874904 st .subheader ("📥 Download Results" )
@@ -5600,7 +5617,7 @@ def render_monitor_script_section(results):
56005617 col_download , col_info = st .columns ([1 , 1 ])
56015618
56025619 with col_download :
5603- if st .button ("🛠️ Generate All-in-One Bash Script for SQS Search" , type = "tertiary" , key = "generate_monitor_script" ):
5620+ if st .button ("🛠️ Generate All-in-One Bash Script for SQS Search (monitor.sh) " , type = "tertiary" , key = "generate_monitor_script" ):
56045621 try :
56055622 script_content = generate_atat_monitor_script (
56065623 results = results ,
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