diff --git a/architector/io_samplers.py b/architector/io_samplers.py index cbd75dc..fec8583 100644 --- a/architector/io_samplers.py +++ b/architector/io_samplers.py @@ -1,5 +1,6 @@ import ase import numpy as np +import os.path as osp from architector.io_align_mol import (reorder_align_rmsd, simple_rmsd) from ase.vibrations import Vibrations from ase.constraints import FixBondLengths @@ -47,7 +48,7 @@ def md_sampler(relaxed_mol, temp=298.15, interval=20, n=50, warm_up=1000, skip_n = int(warm_up/interval) good = True with tqdm(total=n+int(warm_up/interval)) as pbar: - with arch_context_manage.make_temp_directory() as _: + with arch_context_manage.make_temp_directory() as tdir: dyn = Langevin(relaxed_atoms, timestep * ase.units.fs, temp* ase.units.kB, friction=friction) def printenergy(a=relaxed_atoms): # store a reference to atoms in the definition. """Function to print the potential, kinetic and total energy.""" @@ -64,7 +65,7 @@ def incremental(a=relaxed_atoms): dyn.attach(incremental,interval=interval) # Now run the dynamics dyn.run(warm_up + n*interval) - traj = Trajectory('moldyn3.traj') + traj = Trajectory(osp.join(tdir,'moldyn3.traj')) trunc_traj = traj[skip_n:] displaced_structures = [] energies = []