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#!/usr/bin/env python3
import os, re, sys
from glob import glob
from argparse import ArgumentParser
parser = ArgumentParser(prog='check_tests.py',
description="Check force tests for completeness")
parser.add_argument("-v", "--verbose",
action='store_true',
help="Enable verbose output")
parser.add_argument("-t", "--tests",
help="Path to LAMMPS test YAML format input files")
parser.add_argument("-s", "--src",
help="Path to LAMMPS sources")
args = parser.parse_args()
verbose = args.verbose
src_dir = args.src
tests_dir = args.tests
LAMMPS_DIR = os.path.realpath(os.path.join(os.path.dirname(__file__), '..', '..'))
if not src_dir:
src_dir = os.path.join(LAMMPS_DIR , 'src')
if not tests_dir:
tests_dir = os.path.join(LAMMPS_DIR, 'unittest', 'force-styles', 'tests')
try:
src_dir = os.path.abspath(os.path.expanduser(src_dir))
tests_dir = os.path.abspath(os.path.expanduser(tests_dir))
except: # lgtm [py/catch-base-exception]
parser.print_help()
sys.exit(1)
if not os.path.isdir(src_dir):
sys.exit(f"LAMMPS source path {src_dir} does not exist")
if not os.path.isdir(tests_dir):
sys.exit(f"LAMMPS test inputs path {tests_dir} does not exist")
headers = glob(os.path.join(src_dir, '*', '*.h'))
headers += glob(os.path.join(src_dir, '*.h'))
angle = {}
bond = {}
compute = {}
dihedral = {}
dump = {}
fix = {}
improper = {}
kspace = {}
pair = {}
style_pattern = re.compile("(.+)Style\((.+),(.+)\)")
upper = re.compile("[A-Z]+")
gpu = re.compile("(.+)/gpu$")
intel = re.compile("(.+)/intel$")
kokkos = re.compile("(.+)/kk$")
kokkos_skip = re.compile("(.+)/kk/(host|device)$")
omp = re.compile("(.+)/omp$")
opt = re.compile("(.+)/opt$")
removed = re.compile("(.*)Deprecated$")
def register_style(styles, name, info):
if name in styles:
styles[name]['gpu'] += info['gpu']
styles[name]['intel'] += info['intel']
styles[name]['kokkos'] += info['kokkos']
styles[name]['omp'] += info['omp']
styles[name]['opt'] += info['opt']
styles[name]['removed'] += info['removed']
else:
styles[name] = info
print("Parsing style names from C++ tree in: ", src_dir)
for header in headers:
if verbose: print("Checking ", header)
with open(header) as f:
for line in f:
matches = style_pattern.findall(line)
for m in matches:
# skip over internal styles w/o explicit documentation
style = m[1]
if upper.match(style):
continue
if style in ['reax/c', 'reax/c/omp', 'reax/c/kk',
'reax/c/kk/device', 'reax/c/kk/host',
'reax/c/species', 'reax/c/bonds',
'reax/c/species/kk', 'reax/c/bonds/kk', 'meam/c']:
continue
# detect, process, and flag suffix styles:
info = { 'kokkos': 0, 'gpu': 0, 'intel': 0, \
'omp': 0, 'opt': 0, 'removed': 0 }
suffix = kokkos_skip.match(style)
if suffix:
continue
suffix = gpu.match(style)
if suffix:
style = suffix.groups()[0]
info['gpu'] = 1
suffix = intel.match(style)
if suffix:
style = suffix.groups()[0]
info['intel'] = 1
suffix = kokkos.match(style)
if suffix:
style = suffix.groups()[0]
info['kokkos'] = 1
suffix = omp.match(style)
if suffix:
style = suffix.groups()[0]
info['omp'] = 1
suffix = opt.match(style)
if suffix:
style = suffix.groups()[0]
info['opt'] = 1
deprecated = removed.match(m[2])
if deprecated:
info['removed'] = 1
# register style and suffix flags
if m[0] == 'Angle':
register_style(angle,style,info)
elif m[0] == 'Bond':
register_style(bond,style,info)
elif m[0] == 'Dihedral':
register_style(dihedral,style,info)
elif m[0] == 'Improper':
register_style(improper,style,info)
elif m[0] == 'KSpace':
register_style(kspace,style,info)
elif m[0] == 'Pair':
register_style(pair,style,info)
elif m[0] == 'Fix':
register_style(fix,style,info)
def check_tests(name,styles,yaml,search,skip=()):
yaml_files = glob(os.path.join(tests_dir, yaml))
tests = set()
missing = set()
search_pattern = re.compile(search)
for y in yaml_files:
if verbose: print("Checking: ",y)
with open(y) as f:
for line in f:
matches = search_pattern.findall(line)
for m in matches:
if m[1] == 'hybrid' or m[1] == 'hybrid/overlay':
for s in m[0].split():
if s in styles:
tests.add(s)
else:
tests.add(m[1])
for s in styles:
# known undocumented aliases we need to skip
if s in skip: continue
if not s in tests:
if not styles[s]['removed']:
if verbose: print("No test for %s style %s" % (name,s))
missing.add(s)
num_missing = len(missing)
total = len(styles)
num_tests = total - num_missing
print(f"\nTests available for {name} styles: {num_tests} of {total}")
print("No tests for: ", sorted(missing))
return num_missing
counter = 0
counter += check_tests('pair',pair,'*-pair-*.yaml',
'.*pair_style:\s*((\S+).*)?',skip=('meam','lj/sf'))
counter += check_tests('bond',bond,'bond-*.yaml',
'.*bond_style:\s*((\S+).*)?')
counter += check_tests('angle',angle,'angle-*.yaml',
'.*angle_style:\s*((\S+).*)?')
counter += check_tests('dihedral',dihedral,'dihedral-*.yaml',
'.*dihedral_style:\s*((\S+).*)?')
counter += check_tests('improper',improper,'improper-*.yaml',
'.*improper_style:\s*((\S+).*)?')
counter += check_tests('kspace',kspace,'kspace-*.yaml',
'.*kspace_style\s*((\S+).*)?')
counter += check_tests('fix',fix,'fix-*.yaml',
' fix\s+((\S+)\s*)?')
total = len(pair)+len(bond)+len(angle)+len(dihedral)+len(improper)+len(kspace)+len(fix)
print(f"\nTotal tests missing: {counter} of {total}")
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