mirror of
https://github.com/pfloos/quack
synced 2024-12-23 04:43:42 +01:00
247 lines
7.1 KiB
Python
247 lines
7.1 KiB
Python
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import time
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import threading
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import sys
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import os
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import shutil
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from pathlib import Path
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import subprocess
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import platform
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from datetime import datetime
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import argparse
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from molecule import get_molecules_from_db
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from molecule import generate_xyz
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from utils import print_col, stdout_col
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current_date = datetime.now()
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quack_root = os.getenv('QUACK_ROOT')
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# User Name
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user_name = os.getlogin()
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# Operating System
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os_name = platform.system()
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os_release = platform.release()
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os_version = platform.version()
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# CPU Information
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machine = platform.machine()
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processor = platform.processor()
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# System Architecture
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architecture = platform.architecture()[0]
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# Python Version
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python_version_full = platform.python_version_tuple()
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PYTHON_VERSION = "{}.{}".format(python_version_full[0], python_version_full[1])
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print(f"The current date and time is {current_date.strftime('%Y-%m-%d %H:%M:%S')}")
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print(f"User Name: {user_name}")
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print(f"Operating System: {os_name} {os_release} ({os_version})")
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print(f"CPU: {processor} ({machine})")
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print(f"System Architecture: {architecture}")
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print(f"QUACK_ROOT: {quack_root}")
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print(f"Python version: {python_version_full}\n\n")
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parser = argparse.ArgumentParser(description="Benchmark Data Sets")
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parser.add_argument(
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'-s', '--set_type',
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choices=['light', 'medium', 'heavy'],
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default='light',
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help="Specify the type of data set: light (default), medium, or heavy."
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)
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parser.add_argument(
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'-t', '--thresh',
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type=float,
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default=1e-7,
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help='Threshold for acceptable difference (default: 1e-8)'
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)
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args = parser.parse_args()
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THRESH = args.thresh
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if args.set_type == 'light':
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bench = 'FeatherBench'
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bench_title = "\n\nSelected Light Benchmark: {}\n\n".format(bench)
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elif args.set_type == 'medium':
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bench = 'BalanceBench'
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bench_title = "\n\nSelected Medium Benchmark: {}\n\n".format(bench)
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elif args.set_type == 'heavy':
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bench = 'TitanBench'
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bench_title = "\n\nSelected Heavy Benchmark: {}\n\n".format(bench)
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else:
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bench_title = "\n\nSelected Light Benchmark: {}\n\n".format(bench)
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print(bench_title.center(150, '-'))
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print("\n\n")
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# ---
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class Quack_Job:
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def __init__(self, mol, multip, basis, geom, methd):
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self.mol = mol
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self.multip = multip
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self.basis = basis
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self.geom = geom
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self.methd = methd
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def prep_inp(self):
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# geometry
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generate_xyz(self.geom, filename="{}/mol/{}.xyz".format(quack_root, self.mol))
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# input files
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for inp in ["methods", "options"]:
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inp_file = "{}.{}".format(inp, self.methd.upper())
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if os.path.exists("inp/{}".format(inp_file)):
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shutil.copy("{}/tests/inp/{}".format(quack_root, inp_file),
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"{}/input/{}".format(quack_root, inp))
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else:
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print_col("File 'inp/{}' does not exist.".format(inp_file), "red")
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sys.exit(1)
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def run(self, work_path):
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def display_spinner():
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spinner = ['|', '/', '-', '\\']
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idx = 0
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while not done_event.is_set():
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stdout_col(f'\r Testing {self.methd} ({self.basis}) {spinner[idx]}', "cyan")
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sys.stdout.flush()
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idx = (idx + 1) % len(spinner)
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time.sleep(0.05)
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stdout_col(f'\r Testing {self.methd} ({self.basis}) \n\n', "cyan")
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done_event = threading.Event()
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spinner_thread = threading.Thread(target=display_spinner)
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spinner_thread.start()
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try:
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os.chdir('..')
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#print_col(f" Starting QuAck..", "magenta")
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#print_col(f" $ cd ..", "magenta")
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command = [
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'python{}'.format(PYTHON_VERSION), 'PyDuck.py',
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'-x', '{}'.format(self.mol),
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'-b', '{}'.format(self.basis),
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'-m', '{}'.format(self.multip)
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]
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#print_col(f" $ {' '.join(command)}", "magenta")
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file_out = "{}/{}/{}_{}_{}.out".format(work_path, self.methd, self.mol, self.multip, self.basis)
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with open(file_out, 'w') as fobj:
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result = subprocess.run(command, stdout=fobj, stderr=subprocess.PIPE, text=True)
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if result.stderr:
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print("Error output:", result.stderr)
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os.chdir('tests')
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#print_col(f" $ cd tests", "magenta")
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except Exception as e:
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print_col(f"An error occurred: {str(e)}", "red")
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finally:
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done_event.set()
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spinner_thread.join()
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def check_data(self, data_ref):
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filepath = '../test/Rtest.dat'
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data_new = {}
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try:
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# read data_new
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with open(filepath, 'r') as f:
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lines = f.readlines()
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for i in range(0, len(lines) - 1, 2):
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key = lines[i].strip()
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value = lines[i + 1].strip()
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data_new[key] = float(value) # Convert value to float
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# Compare with data_ref
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for key in data_ref:
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if key not in data_new:
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print_col(f" 😐 {key} missing ⚠️ ", "yellow")
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else:
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diff = abs(data_new[key] - data_ref[key]) / (1e-15 + abs(data_ref[key]))
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if(diff <= THRESH):
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print_col(f" 🙂 {key}", "green")
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else:
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print_col(f" ☹️ {key}: ❌ {data_ref[key]} ≠ {data_new[key]}", "red")
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except FileNotFoundError:
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print_col(f"Error: The file '{filepath}' does not exist.", "red")
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sys.exit(1)
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except Exception as e:
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print_col(f"An error occurred: {str(e)}", "red")
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sys.exit(1)
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# ---
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def main():
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work_path = Path('{}/tests/work'.format(quack_root))
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if not work_path.exists():
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work_path.mkdir(parents=True, exist_ok=True)
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print(f"Directory '{work_path}' created.\n")
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for mol in molecules:
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mol_name = mol.name
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mol_mult = mol.multiplicity
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mol_geom = mol.geometry
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mol_data = mol.properties
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print_col(" Molecule: {} (2S+1 = {})".format(mol_name, mol_mult), "blue")
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for mol_prop_name, mol_prop_data in mol_data.items():
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methd = mol_prop_name[len('properties_'):]
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if(len(mol_prop_data) == 0):
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continue
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for basis_name, basis_data in mol_prop_data.items():
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if(len(basis_data) == 0):
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continue
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work_methd = Path('{}/{}'.format(work_path, methd))
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if not work_methd.exists():
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work_methd.mkdir(parents=True, exist_ok=True)
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New_Quack_Job = Quack_Job(mol_name, mol_mult, basis_name, mol_geom, methd)
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New_Quack_Job.prep_inp()
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New_Quack_Job.run(work_path)
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New_Quack_Job.check_data(basis_data)
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print()
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print()
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print()
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quit()
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db_name = '{}.db'.format(bench)
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molecules = get_molecules_from_db(db_name)
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main()
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