diff --git a/src/aenet/featurize.py b/src/aenet/featurize.py index 2b998af..33d2482 100644 --- a/src/aenet/featurize.py +++ b/src/aenet/featurize.py @@ -100,6 +100,7 @@ def generate_input_string(self, deriv_outfile: str = 'data.deriv.train', deriv_disp_all: bool = True, deriv_N_max: int = 100000, + forcespercent: int = None, **kwargs): for arg in kwargs: @@ -152,6 +153,10 @@ def generate_input_string(self, if debug: generate_in += "\nDEBUG\n" + + if forcespercent is not None: + generate_in += "\nFORCES\nforcespercent\t{}\n".format(forcespercent) + generate_in += "\nFILES\n{}\n".format(len(xsf_file_paths)) for p in xsf_file_paths: