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