boltz-vsynthes 1.0.0__py3-none-any.whl → 1.0.2__py3-none-any.whl

boltz/main.py

@@ -290,17 +290,17 @@ def check_inputs(data: Path) -> list[Path]:
     # Check if data is a directory
     if data.is_dir():
         # Get all files recursively
-        data: list[Path] = []
+        valid_data = []
         for ext in (".fa", ".fas", ".fasta", ".yml", ".yaml"):
-            data.extend(data.glob(f"**/*{ext}"))
+            valid_data.extend(data.glob(f"**/*{ext}"))
         
-        if not data:
+        if not valid_data:
             msg = f"No .fasta or .yaml files found in {data}"
             raise RuntimeError(msg)
 
         # Filter out directories and invalid file types
-        valid_data = []
-        for d in data:
+        filtered_data = []
+        for d in valid_data:
             if d.is_dir():
                 msg = f"Found directory {d} instead of .fasta or .yaml."
                 click.echo(f"Warning: {msg}")
@@ -309,13 +309,13 @@ def check_inputs(data: Path) -> list[Path]:
                 msg = f"Warning: Skipping file with unsupported extension {d.suffix}"
                 click.echo(msg)
                 continue
-            valid_data.append(d)
+            filtered_data.append(d)
         
-        if not valid_data:
+        if not filtered_data:
             msg = "No valid input files found after filtering."
             raise RuntimeError(msg)
             
-        data = valid_data
+        data = filtered_data
     else:
         # Single file case
         if data.suffix not in (".fa", ".fas", ".fasta", ".yml", ".yaml"):
@@ -665,6 +665,10 @@ def process_inputs(
     """
     all_records = []
     
+    # Create processed directory
+    processed_dir = out_dir / "processed"
+    processed_dir.mkdir(parents=True, exist_ok=True)
+    
     # Process each input file in its own directory
     for input_file in data:
         # Create a subdirectory for this input file
@@ -740,7 +744,7 @@ def process_inputs(
 
     # Create combined manifest
     manifest = Manifest(all_records)
-    manifest.dump(out_dir / "processed" / "manifest.json")
+    manifest.dump(processed_dir / "manifest.json")
     return manifest
 
 

{boltz_vsynthes-1.0.0.dist-info → boltz_vsynthes-1.0.2.dist-info}/METADATA

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: boltz-vsynthes
-Version: 1.0.0
+Version: 1.0.2
 Summary: Boltz for V-Synthes
 Requires-Python: <3.13,>=3.10
 Description-Content-Type: text/markdown

{boltz_vsynthes-1.0.0.dist-info → boltz_vsynthes-1.0.2.dist-info}/RECORD

@@ -1,5 +1,5 @@
 boltz/__init__.py,sha256=F_-so3S40iZrSZ89Ge4TS6aZqwWyZXq_H4AXGDlbA_g,187
-boltz/main.py,sha256=-MLsz2z4G-QyJ-Adn_BrgJEVamvMMwPCUEURotLtNFA,40684
+boltz/main.py,sha256=jesu0Y9aBVNPjulshsfyg78HTGNh2K9YjF76rWUWuFs,40833
 boltz/data/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
 boltz/data/const.py,sha256=1M-88Z6HkfKY6MkNtqcj3b9P-oX9xEXluh3qM_u8dNU,26779
 boltz/data/mol.py,sha256=maOpPHEGX1VVXCIFY6pQNGF7gUBZPAfgSvuPf2QO1yc,34268
@@ -104,9 +104,9 @@ boltz/model/optim/scheduler.py,sha256=nB4jz0CZ4pR4n08LQngExL_pNycIdYI8AXVoHPnZWQ
 boltz/model/potentials/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
 boltz/model/potentials/potentials.py,sha256=vev8Vjfs-ML1hyrdv_R8DynG4wSFahJ6nzPWp7CYQqw,17507
 boltz/model/potentials/schedules.py,sha256=m7XJjfuF9uTX3bR9VisXv1rvzJjxiD8PobXRpcBBu1c,968
-boltz_vsynthes-1.0.0.dist-info/licenses/LICENSE,sha256=8GZ_1eZsUeG6jdqgJJxtciWzADfgLEV4LY8sKUOsJhc,1102
-boltz_vsynthes-1.0.0.dist-info/METADATA,sha256=QK4KIT2ARgFooj9XW9ZDmn5XCRIF-fe2mMyG99DlVsk,7171
-boltz_vsynthes-1.0.0.dist-info/WHEEL,sha256=_zCd3N1l69ArxyTb8rzEoP9TpbYXkqRFSNOD5OuxnTs,91
-boltz_vsynthes-1.0.0.dist-info/entry_points.txt,sha256=n5a5I35ntu9lmyr16oZgHPFY0b0YxjiixY7m7nbMTLc,41
-boltz_vsynthes-1.0.0.dist-info/top_level.txt,sha256=MgU3Jfb-ctWm07YGMts68PMjSh9v26D0gfG3dFRmVFA,6
-boltz_vsynthes-1.0.0.dist-info/RECORD,,
+boltz_vsynthes-1.0.2.dist-info/licenses/LICENSE,sha256=8GZ_1eZsUeG6jdqgJJxtciWzADfgLEV4LY8sKUOsJhc,1102
+boltz_vsynthes-1.0.2.dist-info/METADATA,sha256=jjCm6Og0LpIvWLHgHJLnrHNkaGMO4cqZYf73yLKk8rM,7171
+boltz_vsynthes-1.0.2.dist-info/WHEEL,sha256=_zCd3N1l69ArxyTb8rzEoP9TpbYXkqRFSNOD5OuxnTs,91
+boltz_vsynthes-1.0.2.dist-info/entry_points.txt,sha256=n5a5I35ntu9lmyr16oZgHPFY0b0YxjiixY7m7nbMTLc,41
+boltz_vsynthes-1.0.2.dist-info/top_level.txt,sha256=MgU3Jfb-ctWm07YGMts68PMjSh9v26D0gfG3dFRmVFA,6
+boltz_vsynthes-1.0.2.dist-info/RECORD,,