From bddcee368b473e4b5e933ad51e95b261141c3e55 Mon Sep 17 00:00:00 2001
From: Olivier Malenfant-Thuot <malenfantthuotolivier@gmail.com>
Date: Fri, 18 Mar 2022 16:13:28 -0400
Subject: [PATCH] same dropout, but for ase

---
 .../calculators/ase_calculators/asespkcalculator.py   | 11 ++++++++++-
 1 file changed, 10 insertions(+), 1 deletion(-)

diff --git a/mlcalcdriver/calculators/ase_calculators/asespkcalculator.py b/mlcalcdriver/calculators/ase_calculators/asespkcalculator.py
index 43bd0e4..2c05353 100644
--- a/mlcalcdriver/calculators/ase_calculators/asespkcalculator.py
+++ b/mlcalcdriver/calculators/ase_calculators/asespkcalculator.py
@@ -11,7 +11,13 @@ class to use directly inside ASE funtions.
     """
 
     def __init__(
-        self, model_dir, available_properties=None, device="cpu", md=False, **kwargs
+        self,
+        model_dir,
+        available_properties=None,
+        device="cpu",
+        md=False,
+        dropout=False,
+        **kwargs
     ):
         r"""
         Parameters
@@ -25,6 +31,8 @@ def __init__(
         md : bool
             Default is False. Should be set to True if the
             calculator is used for molecular dynamics.
+        dropout : bool
+            Same as :class:`SchnetPackCalculator`.
         units : dict
             Same as :class:`SchnetPackCalculator`.
         """
@@ -34,6 +42,7 @@ def __init__(
             available_properties=available_properties,
             device=device,
             md=md,
+            dropout=dropout,
         )
         self.implemented_properties = (
             self.schnetpackcalculator._get_available_properties()