def get_output_from_qchem(input_qchem,
processors=1,
use_mpi=False,
scratch=None,
read_fchk=False,
parser=None,
parser_parameters=None,
force_recalculation=False,
fchk_only=False,
store_full_output=False,
remove_scratch=True,
remote=None,
strict_policy=False):
"""
Runs qchem and returns the output in the following format:
1) If read_fchk is requested:
[output, parsed_fchk]
2) If read_fchk is not requested:
[output]
Note: if parser is set then output contains a dictionary with the parsed info
else output contains the q-chem output in plain text
read_fchk: contains a dictionary with the parsed info inside fchk file.
:param input_qchem: QcInput object containing the Q-Chem input
:param processors: number of threads/processors to use in the calculation
:param use_mpi: If False use OpenMP (threads) else use MPI (processors)
:param scratch: Full Q-Chem scratch directory path. If None read from $QCSCRATCH
:param read_fchk: if True, generate and parse the FCHK file containing the electronic structure
:param parser: function to use to parse the Q-Chem output
:param parser_parameters: additional parameters that parser function may have
:param force_recalculation: Force to recalculate even identical calculation has already performed
:param fchk_only: If true, returns only the electronic structure data parsed from FCHK file
:param remote: dictionary containing the data for remote calculation (beta)
:return: output [, fchk_dict]
"""
from pyqchem.parsers.parser_fchk import parser_fchk
# check gui > 2 if read_fchk
if read_fchk:
if input_qchem.gui is None or input_qchem.gui < 1:
input_qchem.gui = 2
if scratch is None:
scratch = os.getenv('QCSCRATCH')
work_dir = '{}/qchem{}/'.format(scratch, os.getpid())
try:
os.mkdir(work_dir)
except OSError:
pass
# handle custom guess
if input_qchem.mo_coefficients is not None:
input_qchem.store_mo_file(work_dir)
# set scf energy if skip_scfman (to not break)
# TODO: now SCF energy is set to zero. This works for very little features.
if input_qchem._skip_scfman:
input_qchem.store_energy_file(work_dir)
# check if hessian
if input_qchem.hessian is not None:
ndim = len(input_qchem.hessian)
hessian_triu = np.array(input_qchem.hessian)
with open(work_dir + '132.0', 'w') as f:
hessian_triu.tofile(f, sep='')
input_txt = input_qchem.get_txt()
# check if parameters is None
if parser_parameters is None:
parser_parameters = {}
# check if full output is stored
# print('input:', input_qchem)
output, err = calculation_data[(hash(input_qchem), 'fullout')] if (
hash(input_qchem), 'fullout') in calculation_data else [None, None]
# output, err = retrieve_calculation_data(input_qchem, 'fullout') if retrieve_calculation_data(input_qchem, 'fullout') is not None else [None, None]
if not force_recalculation and not store_full_output:
data_fchk = retrieve_calculation_data(input_qchem, 'fchk')
if parser is not None:
data = retrieve_calculation_data(hash(input_qchem),
parser.__name__)
if data is not None:
if read_fchk is False:
return data
elif data_fchk is not None:
return data, data_fchk
else:
force_recalculation = True
else:
if fchk_only and data_fchk is not None:
return None, data_fchk
fchk_filename = 'qchem_temp_{}.fchk'.format(os.getpid())
temp_filename = 'qchem_temp_{}.inp'.format(os.getpid())
qchem_input_file = open(os.path.join(work_dir, temp_filename), mode='w')
qchem_input_file.write(input_txt)
qchem_input_file.close()
# Q-Chem calculation
if output is None or force_recalculation is True:
if remote is None:
output, err = local_run(temp_filename,
work_dir,
fchk_filename,
use_mpi=use_mpi,
processors=processors)
else:
output, err = remote_run(temp_filename,
work_dir,
fchk_filename,
remote,
use_mpi=use_mpi,
processors=processors)
if not finish_ok(output):
raise OutputError(output, err)
if store_full_output:
store_calculation_data(input_qchem, 'fullout', [output, err])
if parser is not None:
try:
output = parser(output, **parser_parameters)
# minimum functionality for error capture
except:
raise ParserError(parser.__name__, 'Undefined error')
store_calculation_data(input_qchem, parser.__name__, output)
if read_fchk:
data_fchk = retrieve_calculation_data(input_qchem, 'fchk')
if data_fchk is not None and not force_recalculation:
return output, data_fchk
if not os.path.isfile(os.path.join(work_dir, fchk_filename)):
warnings.warn(
'fchk not found! Make sure the input generates it (gui 2)')
return output, []
with open(os.path.join(work_dir, fchk_filename)) as f:
fchk_txt = f.read()
os.remove(os.path.join(work_dir, fchk_filename))
data_fchk = parser_fchk(fchk_txt)
store_calculation_data(input_qchem, 'fchk', data_fchk)
return output, data_fchk
if remove_scratch:
shutil.rmtree(work_dir)
return output
:return:
"""
# Get xyz file format from Molecule or Geometry (or list)
if not isinstance(structures, list):
structures = [structures]
txt = ''
for structure in structures:
txt += '{}\n'.format(structure.get_number_of_atoms())
txt += '{}\n'.format(
structure.name if structure.name is not None else '')
for idp, position in enumerate(structure.get_coordinates()):
txt += '{:2} {:11.6f} {:11.6f} {:11.6f}\n'.format(
structure.get_symbols()[idp], position[0], position[1],
position[2])
with open(filename, 'w') as f:
f.write(txt)
if __name__ == '__main__':
from pyqchem.parsers.parser_fchk import parser_fchk
txt_fchk = open('qchem_temp_32947.fchk', 'r').read()
parsed_data = parser_fchk(txt_fchk)
txt_fchk_new = build_fchk(parsed_data)
with open('test.fchk', 'w') as f:
f.write(txt_fchk_new)
#structure, basis, alpha_coeff, beta_coeff = get_data_from_file_fchk('qchem_temp_32947.fchk')
#print(basis)
def get_output_from_qchem(input_qchem,
processors=1,
use_mpi=False,
scratch=None,
read_fchk=False,
parser=None,
parser_parameters=None,
force_recalculation=False,
fchk_only=False,
store_full_output=False,
delete_scratch=True,
remote=None):
"""
Runs qchem and returns the output in the following format:
1) If read_fchk is requested:
[output, parsed_fchk]
2) If read_fchk is not requested:
[output]
Note: if parser is set then output contains a dictionary with the parsed info
else output contains the q-chem output in plain text
read_fchk: contains a dictionary with the parsed info inside fchk file.
:param input_qchem: QcInput object containing the Q-Chem input
:param processors: number of threads/processors to use in the calculation
:param use_mpi: If False use OpenMP (threads) else use MPI (processors)
:param scratch: Full Q-Chem scratch directory path. If None read from $QCSCRATCH
:param read_fchk: if True, returns the parsed FCHK file containing the electronic structure
:param parser: function to use to parse the Q-Chem output
:param parser_parameters: additional parameters that parser function may have
:param force_recalculation: Force to recalculate even identical calculation has already performed
:param fchk_only: If true, returns only the electronic structure data parsed from FCHK file
:param remote: dictionary containing the data for remote calculation (beta)
:param store_full_output: store full output in plain text in pkl file
:param delete_scratch: delete all scratch files when calculation is finished
:return: output [, fchk_dict]
"""
from pyqchem.parsers.parser_fchk import parser_fchk
cache = CacheSystem()
# Always generate fchk
if input_qchem.gui is None or input_qchem.gui < 1:
input_qchem.gui = 2
if scratch is None:
scratch = os.getenv('QCSCRATCH')
if scratch is None:
warnings.warn('QCSCRATCH environment variable not defined, using workdir')
scratch = '.'
work_dir = '{}/pyqchem_{}/'.format(scratch, os.getpid())
try:
os.mkdir(work_dir)
except OSError:
pass
# check if parameters is None
if parser_parameters is None:
parser_parameters = {}
# check if full output is stored
output = cache.retrieve_calculation_data(input_qchem, 'fullout')
#output, err = cache.calculation_data[(hash(input_qchem), 'fullout')] if (hash(input_qchem), 'fullout') in cache.calculation_data else [None, None]
data_fchk = cache.retrieve_calculation_data(input_qchem, 'fchk')
# check if repeated calculation
if not force_recalculation and not store_full_output: # store_full_output always force re-parsing
if parser is not None:
parsed_data = cache.retrieve_calculation_data(hash(input_qchem), parser.__name__)
if parsed_data is not None:
if read_fchk:
return parsed_data, data_fchk
else:
return parsed_data
else:
if fchk_only and data_fchk is not None:
return output, data_fchk
fchk_filename = 'qchem_temp_{}.fchk'.format(os.getpid())
temp_filename = 'qchem_temp_{}.inp'.format(os.getpid())
# generate the input in TXT form
input_txt = input_qchem.get_txt()
qchem_input_file = open(os.path.join(work_dir, temp_filename), mode='w')
qchem_input_file.write(input_txt)
qchem_input_file.close()
# generate extra files in calculation directory
generate_additional_files(input_qchem, work_dir)
# Q-Chem calculation
if output is None or force_recalculation is True:
if remote is None:
output, err = local_run(temp_filename, work_dir, fchk_filename, use_mpi=use_mpi, processors=processors)
else:
output, err = remote_run(temp_filename, work_dir, fchk_filename, remote, use_mpi=use_mpi, processors=processors)
if not finish_ok(output):
raise OutputError(output, err)
# parse fchk file & and additional scratch dir files
if not os.path.isfile(os.path.join(work_dir, fchk_filename)):
warnings.warn('fchk not found! something may be wrong in calculation')
else:
with open(os.path.join(work_dir, fchk_filename)) as f:
fchk_txt = f.read()
data_fchk = parser_fchk(fchk_txt)
data_fchk.update(retrieve_additional_files(input_qchem, data_fchk, work_dir))
cache.store_calculation_data(input_qchem, 'fchk', data_fchk)
if store_full_output:
cache.store_calculation_data(input_qchem, 'fullout', output)
if parser is not None:
# Check parser compatibility
version = get_version_output(output)
compatibility_list = get_compatibility_list_from_parser(parser)
if compatibility_list is not None:
if version not in compatibility_list:
warnings.warn('Parser "{}" may not be compatible with Q-Chem {}'.format(parser.__name__, version))
# minimum functionality for parser error capture
try:
output = parser(output, **parser_parameters)
except:
raise ParserError(parser.__name__, 'Undefined error')
cache.store_calculation_data(input_qchem, parser.__name__, output)
if delete_scratch:
shutil.rmtree(work_dir)
if read_fchk:
return output, data_fchk
else:
return output
