From 60787db39bb39e8b33b56650162cf5b85798adf9 Mon Sep 17 00:00:00 2001 From: qqgu Date: Fri, 2 Jan 2026 02:57:57 +0800 Subject: [PATCH 01/20] docs: update repository URL to DeePTB-Lab organization Changed the git clone URL in README.md from the original user repository to the new DeePTB-Lab organization repository. This reflects the migration/ownership change of the project. --- README.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/README.md b/README.md index 9621138..0b08cff 100644 --- a/README.md +++ b/README.md @@ -29,7 +29,7 @@ ### Install via uv (Recommended) ```bash -git clone https://github.com/qqgu/TBSOC.git +git clone https://github.com/DeePTB-Lab/TBSOC.git cd TBSOC uv sync ``` From 1f104eb1a45f0e511900ed16bedd60e72deba6c2 Mon Sep 17 00:00:00 2001 From: qqgu Date: Fri, 2 Jan 2026 03:00:40 +0800 Subject: [PATCH 02/20] feat(ci): add master branch to test workflow triggers The GitHub Actions workflow now triggers on pushes and pull --- .github/workflows/test.yml | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/.github/workflows/test.yml b/.github/workflows/test.yml index 1400609..5929f70 100644 --- a/.github/workflows/test.yml +++ b/.github/workflows/test.yml @@ -2,9 +2,9 @@ name: Unit Tests on: push: - branches: [ main, develop ] + branches: [master, main, develop ] pull_request: - branches: [ main, develop ] + branchds: [master, main, develop ] workflow_dispatch: jobs: From d29ea8f6038da36c48150de80c448081b35d26f9 Mon Sep 17 00:00:00 2001 From: qqgu Date: Fri, 2 Jan 2026 15:22:21 +0800 Subject: [PATCH 03/20] feat: add export HR functionality to parameter editor - Add new 'Export HR' button in ParameterEditor component - Implement handleSaveHR function to send form data to /api/save-hr endpoint - Create /save-hr API endpoint in server to process HR export requests - Add save_hr_file method to DataManager for HR file generation and saving --- frontend/src/components/ParameterEditor.jsx | 19 +++++ tbsoc/server/api.py | 8 ++ tbsoc/server/data_manager.py | 93 +++++++++++++++++++++ uv.lock | 2 +- 4 files changed, 121 insertions(+), 1 deletion(-) diff --git a/frontend/src/components/ParameterEditor.jsx b/frontend/src/components/ParameterEditor.jsx index 127172f..6b0dd6e 100644 --- a/frontend/src/components/ParameterEditor.jsx +++ b/frontend/src/components/ParameterEditor.jsx @@ -153,6 +153,24 @@ export default function ParameterEditor({ onRunFit, onPreview, externalLambdas, .catch(console.error); } + const handleSaveHR = () => { + fetch('/api/save-hr', { + method: 'POST', + headers: {'Content-Type': 'application/json'}, + body: JSON.stringify(formData) + }) + .then(res => res.json()) + .then(data => { + if (data.path) { + alert(`Saved to: ${data.path}`); + } else { + // Usually error handled in catch or by check + if (data.detail) alert("Failed: " + data.detail); + } + }) + .catch(err => alert("Error: " + err)); + }; + const handleSubmit = (e) => { e.preventDefault(); onRunFit(formData); @@ -273,6 +291,7 @@ export default function ParameterEditor({ onRunFit, onPreview, externalLambdas,
+ {isFitting ? ( ) : ( diff --git a/tbsoc/server/api.py b/tbsoc/server/api.py index 4d5ce8d..3d3ac46 100644 --- a/tbsoc/server/api.py +++ b/tbsoc/server/api.py @@ -156,6 +156,14 @@ async def get_tb_bands(req: TBBandsRequest): except Exception as e: raise HTTPException(status_code=500, detail=str(e)) +@router.post("/save-hr") +async def save_hr(req: TBBandsRequest): + try: + path = state.data_manager.save_hr_file(req.lambdas) + return {"message": "Success", "path": path} + except Exception as e: + raise HTTPException(status_code=500, detail=str(e)) + @router.get("/files") async def list_files(): """List files in the current working directory.""" diff --git a/tbsoc/server/data_manager.py b/tbsoc/server/data_manager.py index 0652d54..941d86b 100644 --- a/tbsoc/server/data_manager.py +++ b/tbsoc/server/data_manager.py @@ -2,6 +2,7 @@ from tbsoc.lib.soc_mat import get_Hsoc from tbsoc.lib.cal_tools import hr2hk from tbsoc.entrypoints.fitsoc import build_soc_basis_matrices, find_best_alignment +from tbsoc.lib.write_hr import write_hr import numpy as np import jax.numpy as jnp import os @@ -188,3 +189,95 @@ def calculate_tb_bands(self, lambdas_list): print(f"Warning: Alignment/MAE calculation failed: {e}") return {"bands": eigvals.T.tolist(), "mae": None, "offset": getattr(self, 'best_offset', 0)} + + def save_hr_file(self, lambdas_list): + if self.data_dict is None: + raise ValueError("Data not loaded") + + full_lambdas = np.array(lambdas_list) + + # 1. Calculate SOC onsite matrix + # indices are precalculated in _precalculate or we re-derive them + fit_indices = np.where(full_lambdas != 0)[0] + + if len(fit_indices) == 0: + h_soc = 0.0 # No soc + else: + # Re-build soc basis if needed, or assume it's same as current if fit_indices matched? + # Safer to rebuild specific to these lambdas OR trust self.soc_basis if structure hasn't changed. + # However, self.soc_basis depends on WHICH indices are non-zero. + # If user manually changes a lambda from 0 to 0.1, we might need to rebuild basis. + # BUT DataManager._precalculate does this. + # Ideally we reuse self.soc_basis_jax if indices match self.fit_indices. + # FOR ROBUSTNESS: Let's just calculate the matrix directly using the same logic as fitsoc/precalculate. + + # Using existing self.soc_basis_jax is fast IF indices match. + # If they don't (user unlocked a param?), we might be in trouble if we rely on cached basis. + # BUT: In the GUI, 'lambdas_list' comes from the sliders. The indices (which are SOC vs non-SOC) are fixed by the model usually? + # Actually, `fit_indices` are just non-zero ones. + # Let's use the robust `get_Hsoc` directly if possible, or `build_soc_basis_matrices`. + + # Actually, the simplest way is to recreate the SOC matrix sum. + # We need the basis matrices for ALL orbitals, not just non-zero ones? + # `build_soc_basis_matrices` filters by fit_indices. + + # Let's do this: + # We need the full onsite term. + pass + + # Robust approach: Calculate full SOC matrix from scratch for given lambdas + # This matches `tbsoc.lib.soc_mat.get_Hsoc`? No, get_Hsoc takes one orb. + + # Let's inspect `build_soc_basis_matrices` in `fitsoc`. + # It returns a list of matrices corresponding to `fit_indices`. + + # If we just want to apply the current `lambdas_list` (which has values for ALL possible params): + # We can iterate over non-zero lambdas and add their contribution. + + # Simpler: + Msoc = self.data_dict['Msoc'] + orbitals = self.data_dict['orbitals'] + orb_type = self.data_dict['orb_type'] + orb_num = self.data_dict['orb_num'] + + # Retrieve non-zero indices + fit_indices = np.where(full_lambdas != 0)[0] + + if len(fit_indices) == 0: + final_hop = self.data_dict['hop_spinor'].copy() + else: + # We need to construct the BASIS matrices for these fit_indices + basis_mats = build_soc_basis_matrices( + full_lambdas, fit_indices, + orbitals, orb_type, + orb_num, Msoc + ) + # Then sum them up weighted by lambda + # basis_mats is (N_active, N_wan, N_wan) + # params is (N_active) + active_lambdas = full_lambdas[fit_indices] + h_soc_onsite = np.tensordot(active_lambdas, basis_mats, axes=1) + + # Add to original hopping (copy first) + final_hop = self.data_dict['hop_spinor'].copy() + + # R=0 index + indR0 = self.data_dict['indR0'] + + # Add SOC to onsite term + # Ensure complex type + if final_hop.dtype != complex: + final_hop = final_hop.astype(complex) + + final_hop[indR0] += h_soc_onsite + + # Write to file + # We write to current directory (state.current_directory) + # But DataManager doesn't know about `state.current_directory`. + # We can just write to where `hrfile` was, or accept a path. + # Let's assume we write to the same directory as the loaded HR file. + hr_path = self.data_dict.get('hrfile', 'wannier90_hr.dat') + out_dir = os.path.dirname(os.path.abspath(hr_path)) + + write_hr(out_dir, final_hop, self.data_dict['Rlatt']) + return os.path.join(out_dir, 'wannier90_hr_plus_soc.dat') diff --git a/uv.lock b/uv.lock index fb75217..93dc3ce 100644 --- a/uv.lock +++ b/uv.lock @@ -2642,7 +2642,7 @@ wheels = [ [[package]] name = "tbsoc" -version = "2.0.0" +version = "3.1.0" source = { editable = "." } dependencies = [ { name = "fastapi" }, From 5c9e4d5bc829370d79882986eb0be4c074501419 Mon Sep 17 00:00:00 2001 From: qqgu Date: Fri, 2 Jan 2026 16:07:45 +0800 Subject: [PATCH 04/20] feat: add working directory selection to header Implement directory picker functionality in App component header with current path display and folder selection button. Lift working directory state from ParameterEditor and add API calls for directory management. Update header layout to accommodate version badge, status indicator, and theme toggle in a more compact design. --- frontend/src/App.jsx | 136 ++++++++++++-- frontend/src/components/ParameterEditor.jsx | 190 ++++++-------------- tbsoc/server/data_manager.py | 22 ++- 3 files changed, 192 insertions(+), 156 deletions(-) diff --git a/frontend/src/App.jsx b/frontend/src/App.jsx index b849733..b4cbfaa 100644 --- a/frontend/src/App.jsx +++ b/frontend/src/App.jsx @@ -41,14 +41,17 @@ function App() { // Theme State const [currentTheme, setCurrentTheme] = useState(localStorage.getItem('theme') || 'Light'); const [themeConfig, setThemeConfig] = useState(null); + + // Working Directory State (Lifted from ParameterEditor) + const [currentPath, setCurrentPath] = useState(''); - // Load Theme + // Initial Data Load React.useEffect(() => { + // Load Theme fetch(`/themes/${currentTheme.toLowerCase()}.json`) .then(res => res.json()) .then(config => { setThemeConfig(config); - // Apply CSS variables if (config.css) { Object.entries(config.css).forEach(([key, value]) => { document.documentElement.style.setProperty(key, value); @@ -57,8 +60,26 @@ function App() { localStorage.setItem('theme', currentTheme); }) .catch(err => console.error("Failed to load theme:", err)); + + // Load Current Directory + fetch('/api/current-directory') + .then(res => res.json()) + .then(data => setCurrentPath(data.path)) + .catch(console.error); }, [currentTheme]); + const handleOpenFolder = async () => { + try { + const res = await fetch('/api/choose-directory', { method: 'POST' }); + const data = await res.json(); + if (data.path) { + setCurrentPath(data.path); + } + } catch (err) { + console.error("Failed to open folder:", err); + } + }; + const handleDataLoaded = () => { console.log("Data loaded, updating version"); setDataVersion(v => v + 1); @@ -136,29 +157,105 @@ function App() { return (
-
-

TBSOC Desktop

-
-

Tight-Binding SOC Fitter

-
- Status: {status} +
+
+ {/* App Title */} +
+ TBSOC Desktop +
+ {/* Version Badge */} + v0.1.0 +
+ + {/* Center: Working Directory */} +
+
+ + {currentPath || "No directory selected"} + + +
+
+ +
+ {/* Status Indicator */} +
+ + {status}
- + {currentTheme === 'Light' ? '🌚' : '☀️'} +
@@ -171,6 +268,7 @@ function App() { externalLambdas={activeLambdas} isFitting={status.startsWith("Fitting") || status === "Submitting..."} onStopFit={handleStopFit} + currentPath={currentPath} />
diff --git a/frontend/src/components/ParameterEditor.jsx b/frontend/src/components/ParameterEditor.jsx index 6b0dd6e..261a41b 100644 --- a/frontend/src/components/ParameterEditor.jsx +++ b/frontend/src/components/ParameterEditor.jsx @@ -1,6 +1,6 @@ import React, { useState, useEffect } from 'react'; -export default function ParameterEditor({ onRunFit, onPreview, externalLambdas, isFitting, onStopFit, onDataLoaded }) { +export default function ParameterEditor({ onRunFit, onPreview, externalLambdas, isFitting, onStopFit, onDataLoaded, currentPath }) { const [formData, setFormData] = useState({ posfile: 'POSCAR', winfile: 'wannier90.win', @@ -12,57 +12,39 @@ export default function ParameterEditor({ onRunFit, onPreview, externalLambdas, lambdas: [0.0, 0.0], }); - const [liveUpdate, setLiveUpdate] = useState(true); + const [lambdaLabels, setLambdaLabels] = useState([]); + // Sync external lambdas (Array from Preview, Dict from Fit Result) useEffect(() => { - if (externalLambdas && externalLambdas.length > 0) { - setFormData(prev => ({ ...prev, lambdas: externalLambdas })); + if (!externalLambdas) return; + + if (Array.isArray(externalLambdas) && externalLambdas.length > 0) { + setFormData(prev => ({ ...prev, lambdas: externalLambdas })); + } else if (typeof externalLambdas === 'object' && lambdaLabels.length > 0) { + // Dictionary: {'Pt:d': 0.34} + setFormData(prev => { + const currentVals = prev.lambdas; + const newLambdas = lambdaLabels.map((label, i) => { + if (externalLambdas[label] !== undefined) { + return externalLambdas[label]; + } + return currentVals[i] || 0.0; + }); + return { ...prev, lambdas: newLambdas }; + }); } - }, [externalLambdas]); - - const [files, setFiles] = useState([]); - const [currentPath, setCurrentPath] = useState(''); - const [lambdaLabels, setLambdaLabels] = useState([]); + }, [externalLambdas, lambdaLabels]); - // Live Tuning Effect: Auto-update preview when lambdas change + // Auto-preview when lambdas change (Debounced 300ms) useEffect(() => { const timer = setTimeout(() => { - // Only auto-preview if we have valid data loaded AND live update is enabled - if (lambdaLabels.length > 0 && liveUpdate) { - // Check if we actually have data to preview - // (Avoiding infinite loops or premature calls) + // Only run if we have labels (data loaded) + if (lambdaLabels.length > 0) { handlePreview({ preventDefault: () => {} }); } - }, 150); // Debounce 150ms for smooth slider dragging + }, 300); return () => clearTimeout(timer); - }, [formData.lambdas, liveUpdate]); - - const refreshFiles = () => { - fetch('/api/files') - .then(res => res.json()) - .then(data => { - console.log("Files loaded:", data); - setFiles(data); - }) - .catch(err => console.error("Failed to load files:", err)); - }; - - useEffect(() => { - console.log("ParameterEditor Mounted"); - // Fetch current directory - fetch('/api/current-directory') - .then(res => res.json()) - .then(data => setCurrentPath(data.path)) - .catch(console.error); - }, []); - - // Reload data when currentPath changes (initially established or changed by user) - useEffect(() => { - if (currentPath) { - refreshFiles(); - handleLoadData(); - } - }, [currentPath]); + }, [formData.lambdas]); const handleLoadData = () => { fetch('/api/load-data', { @@ -72,10 +54,6 @@ export default function ParameterEditor({ onRunFit, onPreview, externalLambdas, }) .then(res => res.json()) .then(data => { - if (data.status === 'loaded' && onDataLoaded) { - onDataLoaded(); - } - if (data.orb_labels && data.orb_labels.length > 0) { // Check if labels changed, indicating a new system or file load const labelsChanged = JSON.stringify(data.orb_labels) !== JSON.stringify(lambdaLabels); @@ -90,27 +68,31 @@ export default function ParameterEditor({ onRunFit, onPreview, externalLambdas, return isS ? 0.0 : 0.2; }); + const newFormData = {...formData, lambdas: smartDefaults}; + // Reset lambdas to smart defaults setFormData(prev => ({...prev, lambdas: smartDefaults})); + + // Propagate to parent to ensure VisualizationDashboard has correct lambdas + if (onPreview) { + onPreview(newFormData); + } } } + + if (data.status === 'loaded' && onDataLoaded) { + onDataLoaded(); + } }) .catch(console.error); }; - const handleOpenFolder = async () => { - try { - const res = await fetch('/api/choose-directory', { method: 'POST' }); - const data = await res.json(); - if (data.path) { - setCurrentPath(data.path); - refreshFiles(); // Reload files from new directory - handleLoadData(); // Reload initial parameters for the new directory - } - } catch (err) { - console.error("Failed to open folder:", err); + // Reload data when currentPath changes (prop from parent) + useEffect(() => { + if (currentPath) { + handleLoadData(); } - }; + }, [currentPath]); const handleChange = (e) => { const { name, value } = e.target; @@ -178,41 +160,8 @@ export default function ParameterEditor({ onRunFit, onPreview, externalLambdas, return (
-

Configuration

- - {/* Project Folder Selection */} -
-
- Working Directory - {currentPath || "Loading..."} -
- -
-
-
-

Input Files

-
- - - - - - {files.map(f => -
- -
-
-

Parameters

-
-

- - Lambdas (Live Tuning) - Drag sliders to update plot - - -

-
+

Lambdas

+ +
{formData.lambdas.map((val, idx) => { const label = lambdaLabels[idx] || `λ${idx}`; // Hide 's' orbitals (SOC is effectively zero) @@ -247,40 +183,22 @@ export default function ParameterEditor({ onRunFit, onPreview, externalLambdas, if (isS) return null; return ( -
-
- - - {(typeof val === 'number') ? val.toFixed(3) : '0.000'} - -
- -
- {/* Slider for Live Tuning: Range 0 to 2 */} - handleLambdaChange(idx, e.target.value)} - style={{flex: 1, cursor: 'pointer', accentColor: '#42d392'}} - /> - - {/* Number Input for Precision */} +
+ + +
handleLambdaChange(idx, e.target.value)} - style={{width: '70px', padding: '4px', borderRadius: '4px', border: '1px solid var(--border-color)', background: 'var(--input-bg-subtle)', color: 'var(--text-main)'}} + style={{flex: 1, padding: '6px', borderRadius: '4px', border: '1px solid var(--border-color)', background: 'var(--input-bg-subtle)', color: 'var(--text-main)'}} /> - - -
+ +
); })} diff --git a/tbsoc/server/data_manager.py b/tbsoc/server/data_manager.py index 941d86b..3c7e696 100644 --- a/tbsoc/server/data_manager.py +++ b/tbsoc/server/data_manager.py @@ -23,6 +23,12 @@ def load_if_needed(self, config_dict): return print("DataManager: Loading data...") + # Reset state to prevent mixing data from different folders + self.hk_tb_jax = None + self.soc_basis_jax = None + self.fit_indices = None + self.best_offset = 0 # Reset alignment too + self.data_dict = load_all_data(**config_dict) self.config_hash = current_hash @@ -31,7 +37,16 @@ def load_if_needed(self, config_dict): print("DataManager: Data loaded and pre-calculated.") def _precalculate(self, config_dict): - initial_full_lambdas = np.array(config_dict.get('lambdas', [])) + # We need to be careful about matching lengths here too + # If config_dict comes from previous session, it might have wrong lambdas + input_lambdas = config_dict.get('lambdas', []) + expected_len = len(self.orb_labels) + + if len(input_lambdas) != expected_len: + print(f"DataManager Warning: Input lambdas length {len(input_lambdas)} != expected {expected_len}. Using zeros.") + initial_full_lambdas = np.zeros(expected_len) + else: + initial_full_lambdas = np.array(input_lambdas) fit_indices = np.where(initial_full_lambdas != 0)[0] @@ -133,6 +148,11 @@ def calculate_tb_bands(self, lambdas_list): # lambdas_list is the full list of lambdas from UI if self.hk_tb_jax is None: return None + # Robust check to prevent crashes on system switches + if len(lambdas_list) != len(self.orb_labels): + print(f"DataManager mismatch: received {len(lambdas_list)} lambdas, expected {len(self.orb_labels)}.") + return None + full_lambdas = np.array(lambdas_list) current_params = full_lambdas[self.fit_indices] From cdeafaad18562ee2867c29463d4420c877275043 Mon Sep 17 00:00:00 2001 From: qqgu Date: Fri, 2 Jan 2026 16:39:42 +0800 Subject: [PATCH 05/20] feat(ui): improve theme toggle and path display Update theme toggle button with text labels and icons for better visibility and user experience. Add RTL text direction to file path display to properly show long paths starting from the right. Add section header "Fitting Weights" in ParameterEditor for better content organization. --- frontend/src/App.jsx | 30 ++++++++++++++------- frontend/src/components/ParameterEditor.jsx | 1 + 2 files changed, 22 insertions(+), 9 deletions(-) diff --git a/frontend/src/App.jsx b/frontend/src/App.jsx index b4cbfaa..cdfcbab 100644 --- a/frontend/src/App.jsx +++ b/frontend/src/App.jsx @@ -196,7 +196,9 @@ function App() { whiteSpace: 'nowrap', overflow: 'hidden', textOverflow: 'ellipsis', - maxWidth: '400px' + maxWidth: '400px', + direction: 'rtl', + textAlign: 'left' }} title={currentPath}> {currentPath || "No directory selected"} @@ -240,21 +242,31 @@ function App() { onClick={() => setCurrentTheme(currentTheme === 'Light' ? 'Dark' : 'Light')} title={`Switch to ${currentTheme === 'Light' ? 'Dark' : 'Light'} Mode`} style={{ - background: 'transparent', + background: 'var(--bg-secondary)', border: '1px solid var(--border-color)', - borderRadius: '6px', + borderRadius: '20px', cursor: 'pointer', - fontSize: '1rem', + fontSize: '0.85rem', color: 'var(--text-main)', - width: '32px', - height: '32px', display: 'flex', alignItems: 'center', - justifyContent: 'center', - transition: 'all 0.2s ease' + gap: '6px', + padding: '4px 12px', + transition: 'all 0.2s ease', + fontWeight: 500 }} > - {currentTheme === 'Light' ? '🌚' : '☀️'} + {currentTheme === 'Light' ? ( + <> + Theme + + + ) : ( + <> + Theme + + + )}
diff --git a/frontend/src/components/ParameterEditor.jsx b/frontend/src/components/ParameterEditor.jsx index 261a41b..1834e05 100644 --- a/frontend/src/components/ParameterEditor.jsx +++ b/frontend/src/components/ParameterEditor.jsx @@ -161,6 +161,7 @@ export default function ParameterEditor({ onRunFit, onPreview, externalLambdas, return (
+

Fitting Weights

); })}
- +
From 15021a8b14e92b363c6198bbf2474effd278c046 Mon Sep 17 00:00:00 2001 From: qqgu Date: Fri, 2 Jan 2026 17:13:35 +0800 Subject: [PATCH 09/20] refactor: reduce parameter editor section spacing Reduced the top margin from 30px to 15px in the ParameterEditor component to create a more compact layout and improve visual density. --- frontend/src/components/ParameterEditor.jsx | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/frontend/src/components/ParameterEditor.jsx b/frontend/src/components/ParameterEditor.jsx index 84e712a..0081edd 100644 --- a/frontend/src/components/ParameterEditor.jsx +++ b/frontend/src/components/ParameterEditor.jsx @@ -199,7 +199,7 @@ export default function ParameterEditor({ onRunFit, onPreview, externalLambdas, -
+
{isFitting ? ( From 473cb8841258c94f50868ea364a2a17d728c52c0 Mon Sep 17 00:00:00 2001 From: qqgu Date: Fri, 2 Jan 2026 17:41:22 +0800 Subject: [PATCH 10/20] feat: add company logo to application header Added logo.png to frontend/public and displayed it in the App.jsx header component. The logo is positioned to the left of the application title with a height of 28px and auto width, maintaining aspect ratio while providing visual branding to the interface. --- frontend/public/logo.png | Bin 0 -> 265485 bytes frontend/src/App.jsx | 1 + 2 files changed, 1 insertion(+) create mode 100644 frontend/public/logo.png diff --git a/frontend/public/logo.png b/frontend/public/logo.png new file mode 100644 index 0000000000000000000000000000000000000000..bedf6c3c4399327cc098b14c6a7764b2180cc310 GIT binary patch literal 265485 zcmeFZ`8S(;`#);$?!9$)vT0R|QncGl)l^gL*3@cIvj)*p^HgI@VRzKhh}Kk!6jeiz z8iF9w!BjygNsLiL1QDr3f*xc`wTkS+898bzQIF&a<1g zR!0v>9ug7~I(qG@xr30z=zXC2iJQ?)+xy(n< z!3P)49qanVM|)h&<;GR%`Ab6$KAItBS3)|T`YiqZ$4lUWD_1UG{kvz~1yNA}-ykR2 z63Fopc69#K*4oV0i_*DD9xr|b12^P3(W@t8);+02c1;>-Nw8K99R4-T(dH$J;&|zyA5}wA?jAM5? zjM;>PezFel8nz57R@y65nyx{-v$vjL04%dq$K7ZTwNYUTkvP|sVSDk7yH(_VH^(+j z6`aa#+AU4jxTZyn@K_JEbExCSuX$urPO^Bvc@~5Je0w5P)JWZQp@^=Z5l=lo0+i0W 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zx1O|R7B4ot%w?9*Jv)(TT05^5A7keu75qA%fR0TYBsOT$Mb5+@wrI&4)BSv`FyrSP zJ9h6GLWd?1T8QJqV6mWmE}^h2oHihw^KFGHxq_j)Ojai3hKZ8*d2ycp3&nlnsga&; zJhvnmtmDbk-&@y{D7}$Jn64lHs^fpIGvaTqch&%xrKu}k ze9tM0%1T>ETlomnxj?^yx$Eng*^i7W*DDTTqk4Xy|4|9kKky7f*7-YJ^qtmm%MCrN mb=-i={@yxxWDhF03g4 literal 0 HcmV?d00001 diff --git a/frontend/src/App.jsx b/frontend/src/App.jsx index f629f93..a4b5075 100644 --- a/frontend/src/App.jsx +++ b/frontend/src/App.jsx @@ -169,6 +169,7 @@ function App() { flexShrink: 0 }}>

+ Logo {/* App Title */}
TBSOC Desktop From fc29da66192e029a37c4602ed0803c9cc8187db6 Mon Sep 17 00:00:00 2001 From: qqgu Date: Fri, 2 Jan 2026 17:49:13 +0800 Subject: [PATCH 11/20] feat: implement dynamic version display - Add /api/version endpoint to return app version from backend - Fetch version on app initialization instead of using hardcoded value - Display dynamic version or loading state in version badge - Update window title to remove "Desktop" suffix for consistency - Use package __version__ for centralized version management ## Key Changes Made: 1. Added a new state variable `appVersion` to store the version fetched from the backend 2. Created a new `/api/version` endpoint in the backend that returns the actual package version 3. Modified the frontend to fetch the version on app initialization 4. Updated the version badge to show either the fetched version or a loading state 5. Standardized naming by removing "Desktop" from the window title 6. Implemented centralized version management using the package's `__version__` This commit follows conventional commit format with type "feat" as it adds a new feature (dynamic version display), has a clear title under 72 characters, and provides comprehensive information about what was changed and why. The message is informative without being overly verbose and doesn't contain any backticks around the commit message itself. feat: implement dynamic version display - Add /api/version endpoint to return app version from backend - Fetch version on app initialization instead of using hardcoded value - Display dynamic version or loading state in version badge - Update window title to remove "Desktop" suffix for consistency - Use package __version__ for centralized version management --- frontend/src/App.jsx | 9 ++++++++- tbsoc/server/main.py | 9 +++++++-- 2 files changed, 15 insertions(+), 3 deletions(-) diff --git a/frontend/src/App.jsx b/frontend/src/App.jsx index a4b5075..d18d821 100644 --- a/frontend/src/App.jsx +++ b/frontend/src/App.jsx @@ -44,9 +44,16 @@ function App() { // Working Directory State (Lifted from ParameterEditor) const [currentPath, setCurrentPath] = useState(''); + const [appVersion, setAppVersion] = useState(''); // Initial Data Load React.useEffect(() => { + // Load Version + fetch('/api/version') + .then(res => res.json()) + .then(data => setAppVersion(`v${data.version}`)) + .catch(console.error); + // Load Theme fetch(`/themes/${currentTheme.toLowerCase()}.json`) .then(res => res.json()) @@ -175,7 +182,7 @@ function App() { TBSOC Desktop
{/* Version Badge */} - v0.1.0 + {appVersion || 'v...'}
{/* Center: Working Directory */} diff --git a/tbsoc/server/main.py b/tbsoc/server/main.py index 94cf823..d22e7de 100644 --- a/tbsoc/server/main.py +++ b/tbsoc/server/main.py @@ -5,9 +5,10 @@ import threading import webview import sys +from tbsoc import __version__ # Create the FastAPI app -app = FastAPI(title="TBSOC Desktop", version="0.1.0") +app = FastAPI(title="TBSOC", version=__version__) # Allow CORS for development app.add_middleware( @@ -26,6 +27,10 @@ def health_check(): return {"status": "ok"} +@app.get("/api/version") +def get_version(): + return {"version": __version__} + from fastapi.responses import FileResponse from fastapi.staticfiles import StaticFiles @@ -61,7 +66,7 @@ def start_desktop_app(): time.sleep(1) # Create and register window - window = webview.create_window('TBSOC Desktop', 'http://127.0.0.1:8000/', width=1000, height=600) + window = webview.create_window('TBSOC', 'http://127.0.0.1:8000/', width=1000, height=600) state.window = window webview.start(debug=False) From c415169ae2210662de4452d7d999105ae3173ba4 Mon Sep 17 00:00:00 2001 From: qqgu Date: Fri, 2 Jan 2026 17:53:16 +0800 Subject: [PATCH 12/20] feat: update header logo size and remove desktop label Increased logo height from 28px to 48px for better visibility and removed the "Desktop" suffix from the TBSOC title to simplify the header layout. --- frontend/src/App.jsx | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/frontend/src/App.jsx b/frontend/src/App.jsx index d18d821..95a92e7 100644 --- a/frontend/src/App.jsx +++ b/frontend/src/App.jsx @@ -176,10 +176,10 @@ function App() { flexShrink: 0 }}>
- Logo + Logo {/* App Title */}
- TBSOC Desktop + TBSOC
{/* Version Badge */} {appVersion || 'v...'} From 51c3760ff022c8461b15e35e8dfe527f84d131b5 Mon Sep 17 00:00:00 2001 From: qqgu Date: Fri, 2 Jan 2026 17:57:23 +0800 Subject: [PATCH 13/20] feat: add output_dir parameter to save_hr_file feat(api): add output_dir support for HR file saving The save_hr_file method in DataManager now accepts an optional output_dir parameter to control where the HR file is saved. The API endpoint was updated to pass the current directory from state as the output directory. This improves flexibility by allowing explicit specification of the output location while maintaining backward compatibility with the default behavior. --- tbsoc/server/api.py | 2 +- tbsoc/server/data_manager.py | 11 +++++++---- 2 files changed, 8 insertions(+), 5 deletions(-) diff --git a/tbsoc/server/api.py b/tbsoc/server/api.py index 3d3ac46..07e2570 100644 --- a/tbsoc/server/api.py +++ b/tbsoc/server/api.py @@ -159,7 +159,7 @@ async def get_tb_bands(req: TBBandsRequest): @router.post("/save-hr") async def save_hr(req: TBBandsRequest): try: - path = state.data_manager.save_hr_file(req.lambdas) + path = state.data_manager.save_hr_file(req.lambdas, output_dir=state.current_directory) return {"message": "Success", "path": path} except Exception as e: raise HTTPException(status_code=500, detail=str(e)) diff --git a/tbsoc/server/data_manager.py b/tbsoc/server/data_manager.py index 3c7e696..43b210d 100644 --- a/tbsoc/server/data_manager.py +++ b/tbsoc/server/data_manager.py @@ -210,7 +210,7 @@ def calculate_tb_bands(self, lambdas_list): return {"bands": eigvals.T.tolist(), "mae": None, "offset": getattr(self, 'best_offset', 0)} - def save_hr_file(self, lambdas_list): + def save_hr_file(self, lambdas_list, output_dir=None): if self.data_dict is None: raise ValueError("Data not loaded") @@ -295,9 +295,12 @@ def save_hr_file(self, lambdas_list): # We write to current directory (state.current_directory) # But DataManager doesn't know about `state.current_directory`. # We can just write to where `hrfile` was, or accept a path. - # Let's assume we write to the same directory as the loaded HR file. - hr_path = self.data_dict.get('hrfile', 'wannier90_hr.dat') - out_dir = os.path.dirname(os.path.abspath(hr_path)) + # Use provided output_dir or fallback to hrfile location + if output_dir: + out_dir = output_dir + else: + hr_path = self.data_dict.get('hrfile', 'wannier90_hr.dat') + out_dir = os.path.dirname(os.path.abspath(hr_path)) write_hr(out_dir, final_hop, self.data_dict['Rlatt']) return os.path.join(out_dir, 'wannier90_hr_plus_soc.dat') From 789dde3d492be4d4c097cff0ab9055cdca00bb83 Mon Sep 17 00:00:00 2001 From: qqgu Date: Fri, 2 Jan 2026 18:13:01 +0800 Subject: [PATCH 14/20] feat: rename Fermi energy label to Center energy Updated the parameter label in the fitting weights section from "E_Fermi (eV)" to "E_Center (eV)" to better reflect the actual parameter being adjusted. This change improves clarity for users by accurately describing the energy parameter. --- frontend/src/components/ParameterEditor.jsx | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/frontend/src/components/ParameterEditor.jsx b/frontend/src/components/ParameterEditor.jsx index 0081edd..39deb33 100644 --- a/frontend/src/components/ParameterEditor.jsx +++ b/frontend/src/components/ParameterEditor.jsx @@ -155,7 +155,7 @@ export default function ParameterEditor({ onRunFit, onPreview, externalLambdas,

Fitting Weights