From c010e0a3cce30c7f6dbf87b8f1525a6906ef31da Mon Sep 17 00:00:00 2001 From: Steven T Date: Fri, 25 Oct 2019 15:57:28 -0400 Subject: [PATCH] Added some comments --- flare/gp_from_aimd.py | 3 +++ 1 file changed, 3 insertions(+) diff --git a/flare/gp_from_aimd.py b/flare/gp_from_aimd.py index 00e8e183f..db3b198ab 100644 --- a/flare/gp_from_aimd.py +++ b/flare/gp_from_aimd.py @@ -54,6 +54,7 @@ def __init__(self, frames: List[Structure], noise variance hyperparameter :param abs_std_tolerance: Train if uncertainty is above this :param parallel: Use parallel functions or not + :param validate_ratio: Fraction of frames used for validation :param no_cpus: number of cpus to run with multithreading :param skip: Skip through frames :param calculate_energy: Use local energy kernel or not @@ -168,6 +169,7 @@ def pre_run(self): # so all atomic species are represented in the first step. # Otherwise use the seed frames passed in by user. + # Remove frames used as seed from later part of training if self.pre_train_on_skips > 0: self.seed_frames = [] newframes = [] @@ -177,6 +179,7 @@ def pre_run(self): else: newframes += [self.frames[i]] self.frames = newframes + elif len(self.gp.training_data) == 0 and len(self.seed_frames) == 0: self.seed_frames = [self.frames[0]] self.frames = self.frames[1:]