valyte 0.1.7__py3-none-any.whl → 0.1.9__py3-none-any.whl

valyte/kpoints.py

@@ -10,6 +10,7 @@ import sys
 import numpy as np
 from pymatgen.core import Structure
 from pymatgen.io.vasp.inputs import Kpoints
+from valyte.potcar import generate_potcar
 
 def generate_kpoints_interactive():
     """
@@ -94,3 +95,14 @@ def generate_kpoints_interactive():
     output_file = "KPOINTS"
     kpts.write_file(output_file)
     print(f"\n✅ Generated {output_file}!")
+
+    # --- POTCAR Generation (if missing) ---
+    potcar_file = "POTCAR"
+    if not os.path.exists(potcar_file):
+        try:
+            print(f"\nℹ️  POTCAR not found. Generating default POTCAR (PBE)...")
+            generate_potcar(poscar_path=poscar_path, functional="PBE", output=potcar_file)
+        except Exception as e:
+            print(f"⚠️  Could not generate POTCAR: {e}")
+    else:
+        print(f"ℹ️  POTCAR already exists, skipping generation.")

valyte/potcar.py

@@ -0,0 +1,61 @@
+import os
+import sys
+from pymatgen.core import Structure
+from pymatgen.io.vasp.outputs import Potcar
+
+def generate_potcar(poscar_path="POSCAR", functional="PBE", output="POTCAR"):
+    """
+    Generates a POTCAR file based on the species in the POSCAR using Pymatgen configuration.
+    
+    Args:
+        poscar_path (str): Path to input POSCAR file.
+        functional (str): Functional to use (e.g., "PBE", "PBE_52", "PBE_54", "LDA").
+                          Defaults to "PBE" which usually maps to the configured default (often PBE_54).
+        output (str): Output filename.
+    """
+    if not os.path.exists(poscar_path):
+        print(f"❌ Error: Input file '{poscar_path}' not found.")
+        return
+
+    try:
+        structure = Structure.from_file(poscar_path)
+        species = structure.symbol_set
+        
+        # Sort species to match POSCAR order if structure.symbol_set isn't ordered
+        # Actually Potcar.from_structure usually handles this but let's be safe if we manually construct.
+        # Ideally: use Potcar.from_structure if available or construct list.
+        # structure.symbol_set returns a tuple/list of unique species.
+        
+        # Pymatgen's Potcar.from_file is for reading.
+        # We want to CREATE.
+        # Potcar(symbols, functional)
+        
+        # Let's verify which method is best. 
+        # structure.species gives list of all sites.
+        # We need unique species in order of appearance in POSCAR (usually).
+        # Wrapper: pymatgen.io.vasp.sets often handles this (e.g. MPRelaxSet), 
+        # but that generates INCAR/KPOINTS too.
+        # Let's stick to just Potcar.
+        
+        print(f"Reading structure from {poscar_path}...")
+        print(f"Detected species: {species}")
+        
+        # Use simple Potcar construction.
+        # Note: functional argument in pymatgen Potcar init is 'functional'.
+        # Assuming Pymatgen is configured correctly, this should work.
+        
+        try:
+             # Try explicit functional mapping if user provides "PBE" but config uses "PBE_54" etc
+             potcar = Potcar(species, functional=functional)
+        except OSError:
+            # Fallback or specific error msg about PMG setup
+             print(f"⚠️  Could not find POTCARs for functional '{functional}'.")
+             print("   Please ensure PMG_VASP_PSP_DIR is set in ~/.pmgrc.yaml")
+             raise
+
+        potcar.write_file(output)
+        
+        print(f"✅ Generated {output} using functional '{functional}'")
+        
+    except Exception as e:
+        print(f"❌ Error generating POTCAR: {e}")

{valyte-0.1.7.dist-info → valyte-0.1.9.dist-info}/METADATA

@@ -1,6 +1,6 @@
-Metadata-Version: 2.2
+Metadata-Version: 2.1
 Name: valyte
-Version: 0.1.7
+Version: 0.1.9
 Summary: A comprehensive CLI tool for VASP pre-processing (Supercells, K-points) and post-processing (DOS, Band Structure plotting)
 Home-page: https://github.com/nikyadav002/Valyte-Project
 Author: Nikhil
@@ -13,15 +13,9 @@ Description-Content-Type: text/markdown
 Requires-Dist: numpy
 Requires-Dist: matplotlib
 Requires-Dist: pymatgen
-Dynamic: author
-Dynamic: author-email
-Dynamic: classifier
-Dynamic: description
-Dynamic: description-content-type
-Dynamic: home-page
-Dynamic: requires-dist
-Dynamic: requires-python
-Dynamic: summary
+Requires-Dist: scipy
+Requires-Dist: click
+Requires-Dist: seekpath
 
 <p align="center">
   <img src="valyte/Logo.png" alt="Valyte Logo" width="100%"/>
@@ -119,6 +113,9 @@ valyte supercell 3 3 1 -i POSCAR_primitive -o POSCAR_3x3x1
 
 Automatically generate a KPOINTS file with high-symmetry paths for band structure calculations.
 
+> [!TIP]
+> **Smart K-Path Generation (New in v0.1.7+)**: Valyte now automatically determines the standard path (e.g., `\Gamma - Y - V` for Monoclinic cells) using the **Bradley-Cracknell** convention by default. This ensures clean, publication-ready labels without external dependencies.
+
 ```bash
 valyte band kpt-gen [options]
 ```
@@ -127,12 +124,20 @@ valyte band kpt-gen [options]
 - `-i`, `--input`: Input POSCAR file (default: `POSCAR`).
 - `-n`, `--npoints`: Points per segment (default: `40`).
 - `-o`, `--output`: Output filename (default: `KPOINTS`).
+- `--mode`: Path convention. Options: `bradcrack` (Default), `seekpath`, `latimer_munro`, `setyawan_curtarolo`.
 
 **Example:**
 ```bash
-valyte band kpt-gen -n 60 -i POSCAR_relaxed -o KPOINTS_band
+# Default (Smart/BradCrack)
+valyte band kpt-gen -n 60
+
+# Explicitly use Seekpath convention
+valyte band kpt-gen --mode seekpath
 ```
 
+> [!IMPORTANT]
+> The command will generate a **`POSCAR_standard`** file. You **MUST** use this structure for your band structure calculation (i.e., `cp POSCAR_standard POSCAR`) because the K-path corresponds to this specific orientation. Using your original POSCAR may result in incorrect paths.
+
 ### 🕸️ Generate K-Points (Interactive)
 
 Generate a `KPOINTS` file for SCF calculations interactively.

valyte-0.1.9.dist-info/RECORD

@@ -0,0 +1,18 @@
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+valyte/supercell.py,sha256=w6Ik_krXoshgliJDiyjoIZXuifzN0ydi6VSmpzutm9Y,996
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{valyte-0.1.7.dist-info → valyte-0.1.9.dist-info}/WHEEL

@@ -1,5 +1,5 @@
 Wheel-Version: 1.0
-Generator: setuptools (75.8.0)
+Generator: setuptools (75.1.0)
 Root-Is-Purelib: true
 Tag: py3-none-any
 

valyte-0.1.7.dist-info/RECORD

@@ -1,15 +0,0 @@
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