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add mass command
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srmnitc committed Feb 16, 2024
1 parent 0ec186c commit 45411cc
Showing 4 changed files with 10 additions and 10 deletions.
4 changes: 2 additions & 2 deletions calphy/alchemy.py
Original file line number Diff line number Diff line change
@@ -84,7 +84,7 @@ def run_averaging(self):

#set up potential
lmp.command(f'pair_coeff {self.calc.pair_coeff[0]}')
lmp = ph.set_mass(lmp, self.calc, ghost_elements==self.calc._ghost_element_count)
lmp = ph.set_mass(lmp, self.calc, ghost_elements=self.calc._ghost_element_count)

#add some computes
lmp.command("variable mvol equal vol")
@@ -157,7 +157,7 @@ def run_integration(self, iteration=1):
#set up hybrid potential
#here we only need to set one potential
lmp.command(f'pair_coeff {self.calc.pair_coeff[0]}')
lmp = ph.set_mass(lmp, self.calc, ghost_elements==self.calc._ghost_element_count)
lmp = ph.set_mass(lmp, self.calc, ghost_elements=self.calc._ghost_element_count)

#lmp = ph.set_double_hybrid_potential(lmp, self.options, self.calc._pressureair_style, self.calc._pressureair_coeff)

4 changes: 2 additions & 2 deletions calphy/liquid.py
Original file line number Diff line number Diff line change
@@ -120,7 +120,7 @@ def run_averaging(self):

#set up potential
lmp.command(f'pair_coeff {self.calc.pair_coeff[0]}')
lmp = ph.set_mass(lmp, self.calc, ghost_elements==self.calc._ghost_element_count)
lmp = ph.set_mass(lmp, self.calc, ghost_elements=self.calc._ghost_element_count)

#Melt regime for the liquid
lmp.velocity("all create", self.calc._temperature_high, np.random.randint(1, 10000))
@@ -189,7 +189,7 @@ def run_integration(self, iteration=1):
#set hybrid ufm and normal potential
#lmp = ph.set_hybrid_potential(lmp, self.options, self.eps)
lmp.command(f'pair_coeff {self.calc.pair_coeff[0]}')
lmp = ph.set_mass(lmp, self.calc, ghost_elements==self.calc._ghost_element_count)
lmp = ph.set_mass(lmp, self.calc, ghost_elements=self.calc._ghost_element_count)

#remap the box to get the correct pressure
lmp = ph.remap_box(lmp, self.lx, self.ly, self.lz)
6 changes: 3 additions & 3 deletions calphy/phase.py
Original file line number Diff line number Diff line change
@@ -737,7 +737,7 @@ def reversible_scaling(self, iteration=1):

#set up potential
lmp.command(f'pair_coeff {self.calc.pair_coeff[0]}')
lmp = ph.set_mass(lmp, self.calc, ghost_elements==self.calc._ghost_element_count)
lmp = ph.set_mass(lmp, self.calc, ghost_elements=self.calc._ghost_element_count)

#remap the box to get the correct pressure
lmp = ph.remap_box(lmp, self.lx, self.ly, self.lz)
@@ -928,7 +928,7 @@ def temperature_scaling(self, iteration=1):

#set up potential
lmp.command(f'pair_coeff {self.calc.pair_coeff[0]}')
lmp = ph.set_mass(lmp, self.calc, ghost_elements==self.calc._ghost_element_count)
lmp = ph.set_mass(lmp, self.calc, ghost_elements=self.calc._ghost_element_count)

#remap the box to get the correct pressure
lmp = ph.remap_box(lmp, self.lx, self.ly, self.lz)
@@ -1020,7 +1020,7 @@ def pressure_scaling(self, iteration=1):

#set up potential
lmp.command(f'pair_coeff {self.calc.pair_coeff[0]}')
lmp = ph.set_mass(lmp, self.calc, ghost_elements==self.calc._ghost_element_count)
lmp = ph.set_mass(lmp, self.calc, ghost_elements=self.calc._ghost_element_count)

#remap the box to get the correct pressure
lmp = ph.remap_box(lmp, self.lx, self.ly, self.lz)
6 changes: 3 additions & 3 deletions calphy/solid.py
Original file line number Diff line number Diff line change
@@ -222,7 +222,7 @@ def run_interactive_averaging(self):
lmp.command(f'pair_coeff {self.calc.pair_coeff[0]}')
else:
lmp.command("include %s"%self.calc.potential_file)
lmp = ph.set_mass(lmp, self.calc, ghost_elements==self.calc._ghost_element_count)
lmp = ph.set_mass(lmp, self.calc, ghost_elements=self.calc._ghost_element_count)

#add some computes
lmp.command("variable mvol equal vol")
@@ -301,7 +301,7 @@ def run_minimal_averaging(self):
lmp.command(f'pair_coeff {self.calc.pair_coeff[0]}')
else:
lmp.command("include %s"%self.calc.potential_file)
lmp = ph.set_mass(lmp, self.calc, ghost_elements==self.calc._ghost_element_count)
lmp = ph.set_mass(lmp, self.calc, ghost_elements=self.calc._ghost_element_count)


#add some computes
@@ -384,7 +384,7 @@ def run_integration(self, iteration=1):
lmp.command(f'pair_coeff {self.calc.pair_coeff[0]}')
else:
lmp.command("include %s"%self.calc.potential_file)
lmp = ph.set_mass(lmp, self.calc, ghost_elements==self.calc._ghost_element_count)
lmp = ph.set_mass(lmp, self.calc, ghost_elements=self.calc._ghost_element_count)

#remap the box to get the correct pressure
lmp = ph.remap_box(lmp, self.lx, self.ly, self.lz)

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