Updated CI.yaml to enabled CI to run for branches commiting to the mu…

…ltistage branch. Thanks Mike Henry!
choderalab · Feb 2, 2024 · 21ff068 · 21ff068
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commit 21ff068
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Showing 3 changed files with 6 additions and 7 deletions.
diff --git a/.github/workflows/CI.yaml b/.github/workflows/CI.yaml
@@ -9,6 +9,7 @@ on:
   pull_request:
     branches:
       - "main"
+      - "multistage"
   schedule:
     # Weekly tests run on main by default:
     #   Scheduled workflows run on the latest commit on the default or base branch.

diff --git a/Examples/LJ_MCMC.py b/Examples/LJ_MCMC.py
@@ -149,4 +149,4 @@
 )
 
 sampler = MCMCSampler(move_set, sampler_state, thermodynamic_state)
-sampler.run(n_iterations=1000, nbr_list=nbr_list)  # how many times to repeat
+sampler.run(n_iterations=10, nbr_list=nbr_list)  # how many times to repeat
diff --git a/chiron/mcmc.py b/chiron/mcmc.py
@@ -938,12 +938,10 @@ def _propose(
             proposed_sampler_state, proposed_nbr_list
         )
 
-        #  χ = exp ⎡−β (ΔU + PΔV ) + N ln(V new /V old )⎤
-        log_proposal_ratio = (
-            -proposed_reduced_pot
-            + current_reduced_pot
-            + nr_of_atoms * jnp.log(proposed_volume / initial_volume)
-        )
+        #  ⎡−β (ΔU + PΔV ) + N ln(V new /V old )⎤
+        log_proposal_ratio = -(
+            proposed_reduced_pot - current_reduced_pot
+        ) + nr_of_atoms * jnp.log(proposed_volume / initial_volume)
 
         # we do not change the thermodynamic state so we can return 'current_thermodynamic_state'
         return (