Code cleanup, added sc to the everything-bagel profiling stub

lab-cosmo · Nov 21, 2023 · c5c0cf0 · c5c0cf0
1 parent 9a859cf
commit c5c0cf0
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Showing 3 changed files with 2 additions and 5 deletions.
diff --git a/examples/profiling/remd_scpimd_noff/input.xml b/examples/profiling/remd_scpimd_noff/input.xml
@@ -32,8 +32,8 @@
               <force forcefield ="dummy.2"  nbeads='2' weight='0.0'/>
             </forces>
             <motion mode="dynamics">
-              <dynamics mode="npt">
-                <barostat mode='isotropic'>
+              <dynamics mode="scnpt">
+                <barostat mode='sc-isotropic'>
                   <tau units='femtosecond'> 200</tau>
                   <thermostat mode='langevin'>
                     <tau units='femtosecond'> 100</tau>

diff --git a/ipi/engine/barostats.py b/ipi/engine/barostats.py
@@ -773,8 +773,6 @@ def pscstep(self):
     def pstep(self, level=0):
         """Propagates the momentum of the barostat."""
 
-        # self.pscstep()
-
         # we are assuming then that p the coupling between p^2 and dp/dt only involves the fast force
         dt = self.pdt[
             level

diff --git a/ipi/engine/forces.py b/ipi/engine/forces.py
@@ -1447,7 +1447,6 @@ def get_potssc(self):
             warning("ERROR: Suzuki-Chin factorization requires even number of beads!")
             exit()
 
-        print("GETTING POTSSC")
         # this evaluates the square forces contribution to the SC potential (only the difference with the Trotter potential is returned)
         return self.coeffsc_part_1.T * dstrip(
             self.pots