Some template files (e.g., ase_gauss_ts_search.tpl.py) are missing the required numpy import while using numpy data types. This causes runtime errors when the templates are used to generate Python scripts.
Example of my affected code in an insertion reaction:
# Current template without numpy import
mol = Atoms(symbols=[np.str_('F'), np.str_('C'), np.str_('O'), np.str_('F')],
positions=[[np.float64(1.0606767417475949), np.float64(-0.6842796201860959), np.float64(0.23015213129608103)],
[np.float64(0.027390810856530563), np.float64(0.06808482357487021), np.float64(-0.12572072070705662)],
[np.float64(-0.017124972467181577), np.float64(1.2691217889724777), np.float64(0.08517011050734044)],
[np.float64(-1.080942445487041), np.float64(-0.6621618823478098), np.float64(0.19830547746315985)]])
The template uses numpy types (np.str_ and np.float64) for atomic symbols and positions, but lacks the necessary import numpy as np statement at the top of the file.
Proposed fix:
Add import numpy as np at the beginning of affected template files.
Some template files (e.g.,
ase_gauss_ts_search.tpl.py) are missing the required numpy import while using numpy data types. This causes runtime errors when the templates are used to generate Python scripts.Example of my affected code in an insertion reaction:
The template uses numpy types (
np.str_andnp.float64) for atomic symbols and positions, but lacks the necessaryimport numpy as npstatement at the top of the file.Proposed fix:
Add
import numpy as npat the beginning of affected template files.