Merge pull request #34 from cmelab/update-n-steps

Move n_steps from init to run_optimization
cmelab · Feb 23, 2024 · ecb2762 · ecb2762
2 parents f082627 + f973e22
commit ecb2762
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Showing 2 changed files with 3 additions and 3 deletions.
diff --git a/environment.yml b/environment.yml
@@ -8,3 +8,4 @@ dependencies:
 - hoomd>=4.0
 - cmeutils
 - more-itertools
+- jupyter
diff --git a/msibi/optimize.py b/msibi/optimize.py
@@ -76,7 +76,6 @@ def __init__(
             thermostat_kwargs,
             dt,
             gsd_period,
-            n_steps,
             r_cut,
             nlist_exclusions=["bond", "angle"],
             seed=42,
@@ -90,7 +89,6 @@ def __init__(
         self.thermostat_kwargs = thermostat_kwargs
         self.dt = dt
         self.gsd_period = gsd_period
-        self.n_steps = n_steps
         self.r_cut = r_cut
         self.seed = seed
         self.nlist_exclusions = nlist_exclusions
@@ -139,6 +137,7 @@ def _add_optimize_force(self, force):
 
     def run_optimization(
             self,
+            n_steps,
             n_iterations,
             backup_trajectories=False,
             _dir=None
@@ -155,7 +154,7 @@ def run_optimization(
             print(f"---Optimization: {n+1} of {n_iterations}---")
             for state in self.states:
                 state._run_simulation(
-                    n_steps=self.n_steps,
+                    n_steps=n_steps,
                     nlist=self.nlist,
                     nlist_exclusions=self.nlist_exclusions,
                     integrator_method=self.integrator_method,