def load_thermo_lib_by_path(path: str, thermo_db: ThermoDatabase):
"""
Load thermo library given its path. This is really helpful when the
library is not located in the RMG-database.
Args:
path (str): Path to thermo library file
thermo_database (ThermoDatabase): RMG thermo database object
"""
if not os.path.exists(path):
raise ValueError(f'The library file {path} does not exist.')
if path not in thermo_db.library_order:
lib = ThermoLibrary()
try:
lib.load(path,
ThermoDatabase().local_context,
ThermoDatabase().global_context)
except:
raise ValueError(f'The library file {path} is not vaild.')
return
else:
lib.label = path
thermo_db.libraries[lib.label] = lib
thermo_db.library_order.append(lib.label)
print(f'Loading thermo library {os.path.split(path)[1]} '
f'from {os.path.split(path)[0]} ...')
else:
print(f'The library {path} has already been loaded')
def import_thermo(thermo_path, kinetic_model, models):
local_context = {
"ThermoData": ThermoData,
"Wilhoit": Wilhoit,
"NASAPolynomial": NASAPolynomial,
"NASA": NASA,
}
library = ThermoLibrary(label=kinetic_model.model_name)
# NOTE: In order for this feature to run we have to be on "rmg-py/importer" branch, may require reinstall # noqa: E501
library.SKIP_DUPLICATES = True
library.load(thermo_path, local_context=local_context)
for species_name, entry in library.entries.items():
logger.info(f"Importing Thermo entry for {species_name}")
try:
species = get_or_create_species(kinetic_model, species_name,
[entry.item], models)
thermo_data = entry.data
poly1, poly2 = thermo_data.polynomials
thermo, _ = models.Thermo.objects.get_or_create(
species=species,
coeffs_poly1=poly1.coeffs.tolist(),
coeffs_poly2=poly2.coeffs.tolist(),
temp_min_1=poly1.Tmin.value_si,
temp_max_1=poly1.Tmax.value_si,
temp_min_2=poly2.Tmin.value_si,
temp_max_2=poly2.Tmax.value_si,
)
thermo_comment = models.ThermoComment.objects.create(
kinetic_model=kinetic_model, thermo=thermo)
thermo_comment.comment = entry.long_desc or entry.short_desc or thermo_comment.comment
thermo.save()
thermo_comment.save()
except Exception:
logger.exception("Failed to import entry")
def read_thermo_lib_by_path(lib_path, thermo_db):
"""
Read thermo library given its library path
Args:
lib_path (str): Path to thermo library file
thermo_database (ThermoDatabase): RMG thermo database object
"""
if not os.path.exists(lib_path):
logging.error('The library file %s does not exist.' %(lib_path))
return
if lib_path not in thermo_db.library_order:
lib = ThermoLibrary()
try:
lib.load(lib_path, ThermoDatabase().local_context,
ThermoDatabase().global_context)
except:
logging.error('The library file %s is not vaild.' % (lib_path))
return
else:
lib.label = lib_path
thermo_db.libraries[lib.label] = lib
thermo_db.library_order.append(lib.label)
logging.info('Loading thermodynamics library {1} from {0} ...'.format(
os.path.split(lib_path)[0], os.path.split(lib_path)[1]),)
else:
logging.warning('The library %s has already been loaded' %(lib_path))
def load_thermo_lib_by_path(path: str,
thermo_db: ThermoDatabase,
reload: bool = False):
"""
Load thermo library given its library path and store it into
the given RMG ThermoDatabase instance
Args:
path (str): Path to thermo library file
thermo_database (ThermoDatabase): RMG thermo database object
reload (bool): Whether to reload the library if this library is in the ThermoDatabase
"""
lib = ThermoLibrary()
try:
lib.load(path,
ThermoDatabase().local_context,
ThermoDatabase().global_context)
except FileNotFoundError:
print(f'The library file {path} does not exist.')
except (SyntaxError, ImportError):
print(f'The library file {path} is not valid.')
else:
if path in thermo_db.library_order and not reload:
print(f'The library {path} has already been loaded.')
return
elif path not in thermo_db.library_order:
thermo_db.library_order.append(path)
lib.label = path
lib.name = path
thermo_db.libraries[lib.label] = lib
print(f'The thermodynamics library {path} is loaded.')
def find_thermo_libs(path):
"""
This function search for the thermo library
based on /thermo/*.py or /libraries/*.py
Args:
path (str): The path to project directories
Returns:
thermo_lib_list (list): Entries of the path to thermo libraries
"""
# Initiate the thermo lib list
thermo_lib_list = list()
# Walk through the dirs under path
for root_p, dirs, _ in os.walk(path):
if not dirs:
continue
# Use ARC folder organization to check thermo library
chk_path = os.path.join(root_p, 'thermo')
if os.path.isdir(chk_path):
# Find the corresponding thermo lib file
thermo_lib = glob.glob(os.path.join(chk_path, '*.py'))[0]
# Check the lib is valid by loading it
if thermo_lib:
try:
lib = ThermoLibrary()
lib.load(thermo_lib, ThermoDatabase().local_context, ThermoDatabase().global_context)
except:
continue
else:
thermo_lib_list.append(thermo_lib)
logging.info("Find thermo library at {0}".format(thermo_lib))
return thermo_lib_list
