Merge branch 'main' into feat/equivator

docs/src/onlinereso.rst

@@ -13,6 +13,10 @@ In http://gle4md.org/ one can also obtain colored-noise parameters to
 run Path Integral with Generalized Langevin Equation thermostat
 (PI+GLE/PIGLET) calculations.
 
+Several examples of usage of i-PI to perform advanced molecular simulations
+can be found among the recipes of the 
+`atomistic cookbook <https://lab-cosmo.github.io/atomistic-cookbook/>`_.
+
 Python resources
 ~~~~~~~~~~~~~~~~
 

ipi/engine/smotion/dmd.py

@@ -36,6 +36,8 @@ def __init__(self, dmdff=""):
         super(DMD, self).__init__()
         self.dmdff = dmdff
 
+        self.mode = "dmd"
+
     def step(self, step=None):
         """Updates driven md time step."""
 

ipi/engine/smotion/metad.py

@@ -30,6 +30,8 @@ def __init__(self, metaff="", use_energy=False):
         self.metaff = metaff
         self.use_energy = use_energy
 
+        self.mode = "metad"
+
     def bind(self, syslist, prng, omaker):
         super(MetaDyn, self).bind(syslist, prng, omaker)