valyte 0.1.8__tar.gz → 0.1.9__tar.gz

{valyte-0.1.8/valyte.egg-info → valyte-0.1.9}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: valyte
-Version: 0.1.8
+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
@@ -113,6 +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]
 ```
@@ -121,12 +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-0.1.8 → valyte-0.1.9}/README.md

@@ -94,6 +94,9 @@ 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]
 ```
@@ -102,12 +105,20 @@ 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-0.1.8 → valyte-0.1.9}/setup.py

@@ -2,7 +2,7 @@ from setuptools import setup, find_packages
 
 setup(
     name="valyte",
-    version="0.1.8",
+    version="0.1.9",
     packages=find_packages(),
     install_requires=[
         "numpy",

{valyte-0.1.8 → valyte-0.1.9}/valyte/band.py

@@ -15,6 +15,8 @@ try:
 except ImportError:
     import importlib_resources as ilr_files
 
+from valyte.potcar import generate_potcar
+
 
 def generate_band_kpoints(poscar_path="POSCAR", npoints=40, output="KPOINTS", symprec=0.01, mode="bradcrack"):
     """
@@ -111,6 +113,15 @@ def generate_band_kpoints(poscar_path="POSCAR", npoints=40, output="KPOINTS", sy
     except Exception as e:
         print(f"❌ Error writing KPOINTS file: {e}")
 
+    # --- POTCAR Generation ---
+    try:
+        print("ℹ️  Generating default POTCAR (PBE)...")
+        generate_potcar(poscar_path=poscar_path, functional="PBE", output="POTCAR")
+    except Exception as e:
+        print(f"⚠️  Could not generate POTCAR: {e}")
+        print("   (Proceeding without stopping, as KPOINTS are already generated)")
+
+
 
 class BradCrackKpath:
     """

{valyte-0.1.8 → valyte-0.1.9}/valyte/cli.py

@@ -27,6 +27,7 @@ from valyte.band import generate_band_kpoints
 from valyte.band_plot import plot_band_structure
 from valyte.dos_plot import load_dos, plot_dos
 from valyte.kpoints import generate_kpoints_interactive
+from valyte.potcar import generate_potcar
 
 def parse_element_selection(inputs):
     """
@@ -123,6 +124,12 @@ def main():
     # --- K-Point Generation (Interactive) ---
     subparsers.add_parser("kpt", help="Interactive K-Point Generation (SCF)")
 
+    # --- POTCAR Generation ---
+    potcar_parser = subparsers.add_parser("potcar", help="Generate POTCAR")
+    potcar_parser.add_argument("-i", "--input", default="POSCAR", help="Input POSCAR file")
+    potcar_parser.add_argument("-o", "--output", default="POTCAR", help="Output filename")
+    potcar_parser.add_argument("--functional", default="PBE", help="Functional (default: PBE)")
+
     args = parser.parse_args()
 
     if args.command == "dos":
@@ -172,6 +179,17 @@ def main():
             print(f"❌ Error: {e}")
             sys.exit(1)
 
+    elif args.command == "potcar":
+        try:
+            generate_potcar(
+                poscar_path=args.input,
+                functional=args.functional,
+                output=args.output
+            )
+        except Exception as e:
+            print(f"❌ Error: {e}")
+            sys.exit(1)
+
     elif args.command == "band":
         if args.band_command == "kpt-gen":
             try:

{valyte-0.1.8 → valyte-0.1.9}/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-0.1.9/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-0.1.8 → valyte-0.1.9/valyte.egg-info}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: valyte
-Version: 0.1.8
+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
@@ -113,6 +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]
 ```
@@ -121,12 +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-0.1.8 → valyte-0.1.9}/valyte.egg-info/SOURCES.txt

@@ -8,6 +8,7 @@ valyte/band_plot.py
 valyte/cli.py
 valyte/dos_plot.py
 valyte/kpoints.py
+valyte/potcar.py
 valyte/supercell.py
 valyte/valyte_band.png
 valyte/valyte_dos.png