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quack/tests/lunch_bench.py

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import time
import threading
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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
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from utils import print_col, stdout_col
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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."
)
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parser.add_argument(
'-t', '--thresh',
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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args = parser.parse_args()
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THRESH = args.thresh
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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):
self.mol = mol
self.multip = multip
self.basis = basis
self.geom = geom
self.methd = methd
def prep_inp(self):
# geometry
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generate_xyz(self.geom, filename="{}/mol/{}.xyz".format(quack_root, self.mol))
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# input files
for inp in ["methods", "options"]:
inp_file = "{}.{}".format(inp, self.methd.upper())
if os.path.exists("inp/{}".format(inp_file)):
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shutil.copy("{}/tests/inp/{}".format(quack_root, inp_file),
"{}/input/{}".format(quack_root, inp))
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else:
print_col("File 'inp/{}' does not exist.".format(inp_file), "red")
sys.exit(1)
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def run(self, work_path):
def display_spinner():
spinner = ['|', '/', '-', '\\']
idx = 0
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()
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()
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',
'-x', '{}'.format(self.mol),
'-b', '{}'.format(self.basis),
'-m', '{}'.format(self.multip)
]
#print_col(f" $ {' '.join(command)}", "magenta")
file_out = "{}/{}/{}_{}_{}.out".format(work_path, 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()
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def check_data(self, data_ref):
filepath = '../test/Rtest.dat'
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 ⚠️ ", "yellow")
else:
diff = abs(data_new[key] - data_ref[key]) / (1e-15 + abs(data_ref[key]))
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:
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:
print_col(f"An error occurred: {str(e)}", "red")
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sys.exit(1)
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# ---
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")
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)
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()
print()
print()
quit()
db_name = '{}.db'.format(bench)
molecules = get_molecules_from_db(db_name)
main()