diff --git a/src/check_graph_iso.py b/src/check_graph_iso.py index 4deacb6..2b5dcb6 100644 --- a/src/check_graph_iso.py +++ b/src/check_graph_iso.py @@ -1,3 +1,4 @@ +import glob import os from ase.io import read from pymatgen.io.ase import AseAtomsAdaptor @@ -70,7 +71,8 @@ def compare_mols(molecule_1, molecule_2) -> bool: def check_graph_iso(ref_dir): - for i in range(265): + num_directories = len(glob.glob(ref_dir + '/???/')) + for i in range(num_directories): logdir = os.path.join(ref_dir, f'{i:03}') if os.path.exists(logdir): reactant_traj_file = os.path.join(logdir, 'reactant_opt.traj') @@ -100,6 +102,6 @@ def check_graph_iso(ref_dir): if __name__ == '__main__': - # ref_dir = '/global/cfs/cdirs/m2834/kumaranu/neb_nn_inputs' - ref_dir = '/home/kumaranu/Downloads/neb_nn_inputs' + ref_dir = '/global/cfs/cdirs/m2834/kumaranu/neb_nn_inputs' + #ref_dir = '/home/kumaranu/Downloads/neb_nn_inputs' check_graph_iso(ref_dir)