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qcio_optim.xyz
This code
from pathlib import Path from qcio import Structure, CalcType, ProgramInput, DualProgramInput, constants from qcop import compute from xtb.utils import Solvent STRUCT_DIR = Path("./data/2017-jacs/structures") u1_anion_180 = Structure.open(STRUCT_DIR / "U1-_mmff94s_180.json") pi = DualProgramInput( calctype=CalcType.optimization, structure=u1_anion_180, subprogram="xtb", subprogram_args={ "model": {"method": "GFN2xTB"}, "keywords": {"solvent": Solvent.thf}, }, ) po = compute("geometric", pi, raise_exc=False, print_stdout=True)
Some outputs
>>> po.files.keys() dict_keys(['qcio_optim.xyz']) >>> po.files.keys() dict_keys(['qcio_optim.xyz']) >>> po.results.trajectory[0].files.keys() dict_keys([]) >>> po.results.trajectory[1].files.keys() dict_keys([]) >>> po.results.trajectory[2].files.keys() dict_keys(['qcio_optim.xyz']) >>> po.results.trajectory[3].files.keys() dict_keys(['qcio_optim.xyz']) >>> po.results.trajectory[4].files.keys() dict_keys(['qcio_optim.xyz']) >>> po.results.trajectory[4].files.keys() dict_keys(['qcio_optim.xyz']) >>> po.results.trajectory[5].files.keys() dict_keys(['qcio_optim.xyz']) >>> po.results.trajectory[5].files['qcio_optim.xyz'] == po.results.trajectory[6].files['qcio_optim.xyz'] False >>> len(po.results.trajectory[5].files['qcio_optim.xyz']) 10725 >>> len(po.results.trajectory[6].files['qcio_optim.xyz']) 12870 >>> len(po.results.trajectory[7].files['qcio_optim.xyz']) 15015 >>> len(po.results.trajectory[8].files['qcio_optim.xyz'])
I did not pass collect_files=True.
collect_files=True
The text was updated successfully, but these errors were encountered:
This got fixed with .uses_files class method on adapters.
.uses_files
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This code
Some outputs
I did not pass
collect_files=True
.The text was updated successfully, but these errors were encountered: