From 651c3ca2f272c55cdf0ce8ac2e7edff9dad166b1 Mon Sep 17 00:00:00 2001 From: Michele Ceriotti Date: Tue, 12 Nov 2024 21:00:30 +0100 Subject: [PATCH] Fixed the last (?) error in the tests --- ipi/engine/forcefields.py | 10 ++++++---- 1 file changed, 6 insertions(+), 4 deletions(-) diff --git a/ipi/engine/forcefields.py b/ipi/engine/forcefields.py index b8a5f830c..d764902b6 100644 --- a/ipi/engine/forcefields.py +++ b/ipi/engine/forcefields.py @@ -459,12 +459,14 @@ class FFLennardJones(FFEval): def __init__( self, - latency=1.0e-3, + latency=1.0, offset=0.0, name="", pars=None, - dopbc=False, - threaded=False, + dopbc=True, + active=np.array([-1]), + threaded=True, + interface=None, ): """Initialises FFLennardJones. @@ -480,7 +482,7 @@ def __init__( # a socket to the communication library is created or linked super(FFLennardJones, self).__init__( - latency, offset, name, pars, dopbc=dopbc, threaded=threaded + latency, offset, name, pars, dopbc=dopbc, threaded=threaded, active=active ) self.epsfour = float(self.pars["eps"]) * 4 self.sixepsfour = 6 * self.epsfour