Closed Andrew-S-Rosen closed 5 months ago
When supplying a custom directory to Q-Chem's TaskDoc.from_directory, the files cannot be parsed due to duplication of the base path.
TaskDoc.from_directory
from emmet.core.qc_tasks import TaskDoc td = TaskDoc.from_directory('freq')
freq.zip
Traceback:
File ~/software/miniconda/envs/quacc/lib/python3.10/site-packages/emmet/core/qc_tasks.py:318, in TaskDoc.from_directory(cls, dir_name, store_additional_json, additional_fields, **qchem_calculation_kwargs) 316 continue 317 else: --> 318 calc_doc = Calculation.from_qchem_files( 319 dir_name, task_name, **files, **qchem_calculation_kwargs 320 ) 321 calcs_reversed.append(calc_doc) 322 # all_qchem_objects.append(qchem_objects) 323 324 # Lists need to be reversed so that newest calc is the first calc, all_qchem_objects are also reversed to match File ~/software/miniconda/envs/quacc/lib/python3.10/site-packages/emmet/core/qchem/calculation.py:380, in Calculation.from_qchem_files(cls, dir_name, task_name, qcinput_file, qcoutput_file, store_energy_trajectory, qcinput_kwargs, qcoutput_kwargs) 377 output_file_paths = _find_qchem_files(dir_name) 379 qcinput_kwargs = qcinput_kwargs if qcinput_kwargs else {} --> 380 qcinput = QCInput.from_file(qcinput_file, **qcinput_kwargs) 382 qcoutput_kwargs = qcoutput_kwargs if qcoutput_kwargs else {} 383 qcoutput = QCOutput(qcoutput_file, **qcoutput_kwargs) File ~/software/miniconda/envs/quacc/lib/python3.10/site-packages/pymatgen/io/qchem/inputs.py:396, in QCInput.from_file(cls, filename) 385 @classmethod 386 def from_file(cls, filename: str | Path) -> QCInput: 387 """ 388 Create QcInput from file. 389 (...) 394 QcInput 395 """ --> 396 with zopen(filename, "rt") as f: 397 return cls.from_str(f.read()) File ~/software/miniconda/envs/quacc/lib/python3.10/site-packages/monty/io.py:45, in zopen(filename, *args, **kwargs) 43 if ext in (".XZ", ".LZMA"): 44 return lzma.open(filename, *args, **kwargs) ---> 45 return open(filename, *args, **kwargs) FileNotFoundError: [Errno 2] No such file or directory: 'freq/freq/mol.qin'
N/A
CC @rdguha1995
Problem
When supplying a custom directory to Q-Chem's
TaskDoc.from_directory
, the files cannot be parsed due to duplication of the base path.freq.zip
Traceback:
Proposed Solution
N/A
Alternatives
CC @rdguha1995