calphy 1.3.13__py3-none-any.whl → 1.4.2__py3-none-any.whl

calphy/kernel.py

@@ -124,7 +124,9 @@ def run_jobs(inputfile):
                 scheduler = pq.SGE(calc.queue.__dict__, cores=calc.queue.cores)
             else:
                 raise ValueError("Unknown scheduler")
-
+            
+            scheduler.queueoptions['jobname'] = ''.join(e for e in identistring if e.isalnum())
+            
             #for lattice just provide the number of position
             scheduler.maincommand = "calphy_kernel -i %s -k %d"%(inputfile, 
                 count)

calphy/liquid.py

@@ -3,14 +3,14 @@ calphy: a Python library and command line interface for automated free
 energy calculations.
 
 Copyright 2021  (c) Sarath Menon^1, Yury Lysogorskiy^2, Ralf Drautz^2
-^1: Max Planck Institut für Eisenforschung, Dusseldorf, Germany 
+^1: Max Planck Institut für Eisenforschung, Dusseldorf, Germany
 ^2: Ruhr-University Bochum, Bochum, Germany
 
-calphy is published and distributed under the Academic Software License v1.0 (ASL). 
-calphy is distributed in the hope that it will be useful for non-commercial academic research, 
-but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  
+calphy is published and distributed under the Academic Software License v1.0 (ASL).
+calphy is distributed in the hope that it will be useful for non-commercial academic research,
+but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.
 calphy API is published and distributed under the BSD 3-Clause "New" or "Revised" License
-See the LICENSE FILE for more details. 
+See the LICENSE FILE for more details.
 
 More information about the program can be found in:
 Menon, Sarath, Yury Lysogorskiy, Jutta Rogal, and Ralf Drautz.
@@ -29,6 +29,7 @@ import calphy.helpers as ph
 import calphy.phase as cph
 from calphy.errors import *
 
+
 class Liquid(cph.Phase):
     """
     Class for free energy calculation with liquid as the reference state
@@ -37,7 +38,7 @@ class Liquid(cph.Phase):
     ----------
     options : dict
         dict of input options
-    
+
     kernel : int
         the index of the calculation that should be run from
         the list of calculations in the input file
@@ -46,51 +47,62 @@ class Liquid(cph.Phase):
         base folder for running calculations
 
     """
+
     def __init__(self, calculation=None, simfolder=None, log_to_screen=False):
         """
         Set up class
         """
-        #call base class
-        super().__init__(calculation=calculation, simfolder=simfolder, log_to_screen=log_to_screen)
-
+        # call base class
+        super().__init__(
+            calculation=calculation, simfolder=simfolder, log_to_screen=log_to_screen
+        )
 
     def melt_structure(self, lmp):
-        """
-        """
+        """ """
         if self.calc._fix_lattice and self.calc.melting_cycle:
-            
-            raise ValueError("Cannot fix lattice and melt structure (set to False) at the same time")
-            
+
+            raise ValueError(
+                "Cannot fix lattice and melt structure (set to False) at the same time"
+            )
 
         melted = False
-        
-        #this is the multiplier for thigh to try melting routines
+
+        # this is the multiplier for thigh to try melting routines
         for thmult in np.arange(1.0, 2.0, 0.1):
-            
+
             trajfile = os.path.join(self.simfolder, "traj.melt")
             if os.path.exists(trajfile):
                 os.remove(trajfile)
 
-            self.logger.info("Starting melting cycle with thigh temp %f, factor %f"%(self.calc._temperature_high, thmult))
-            factor = (self.calc._temperature_high/self.calc._temperature)*thmult
-            lmp.velocity("all create", self.calc._temperature*factor, np.random.randint(1, 10000))
+            self.logger.info(
+                "Starting melting cycle with thigh temp %f, factor %f"
+                % (self.calc._temperature_high, thmult)
+            )
+            factor = (self.calc._temperature_high / self.calc._temperature) * thmult
+            lmp.velocity(
+                "all create",
+                self.calc._temperature * factor,
+                np.random.randint(1, 10000),
+            )
             self.fix_nose_hoover(lmp, temp_start_factor=factor, temp_end_factor=factor)
             lmp.run(int(self.calc.md.n_small_steps))
             self.unfix_nose_hoover(lmp)
-            
+
             self.dump_current_snapshot(lmp, "traj.melt")
 
-            #we have to check if the structure melted
+            # we have to check if the structure melted
             solids = ph.find_solid_fraction(os.path.join(self.simfolder, "traj.melt"))
-            self.logger.info("fraction of solids found: %f", solids/self.natoms)
-            if (solids/self.natoms < self.calc.tolerance.liquid_fraction):
+            self.logger.info("fraction of solids found: %f", solids / self.natoms)
+            if solids / self.natoms < self.calc.tolerance.liquid_fraction:
                 melted = True
                 break
-        
-        #if melting cycle is over and still not melted, raise error
+
+        # if melting cycle is over and still not melted, raise error
         if not melted:
             lmp.close()
-            raise SolidifiedError("Liquid system did not melt, maybe try a higher thigh temperature.")
+            raise SolidifiedError(
+                "Liquid system did not melt, maybe try a higher thigh temperature."
+            )
 
     def run_averaging(self):
         """
@@ -112,55 +124,58 @@ class Liquid(cph.Phase):
         threshold value.
         If `fix_lattice` option is True, then the input structure is used as it is and the corresponding pressure
         is calculated.
-        At the end of the run, the averaged box dimensions are calculated. 
+        At the end of the run, the averaged box dimensions are calculated.
         """
-        #create lammps object
-        lmp = ph.create_object(self.cores, self.simfolder, self.calc.md.timestep, 
-            self.calc.md.cmdargs, self.calc.md.init_commands)
-
-        lmp.command(f'pair_style {self.calc._pair_style_with_options[0]}')
-
-        #set up structure
+        # create lammps object
+        lmp = ph.create_object(
+            self.cores,
+            self.simfolder,
+            self.calc.md.timestep,
+            self.calc.md.cmdargs,
+            self.calc.md.init_commands,
+        )
+
+        lmp.command(f"pair_style {self.calc._pair_style_with_options[0]}")
+
+        # set up structure
         lmp = ph.create_structure(lmp, self.calc)
 
-        #set up potential
-        lmp.command(f'pair_coeff {self.calc.pair_coeff[0]}')
+        # set up potential
+        lmp.command(f"pair_coeff {self.calc.pair_coeff[0]}")
         lmp = ph.set_mass(lmp, self.calc)
 
-        #Melt regime for the liquid
-        lmp.velocity("all create", self.calc._temperature_high, np.random.randint(1, 10000))
-        
-        #add some computes
+        # Melt regime for the liquid
+        lmp.velocity(
+            "all create", self.calc._temperature_high, np.random.randint(1, 10000)
+        )
+
+        # add some computes
         lmp.command("variable         mvol equal vol")
         lmp.command("variable         mlx equal lx")
         lmp.command("variable         mly equal ly")
         lmp.command("variable         mlz equal lz")
-        lmp.command("variable         mpress equal press") 
+        lmp.command("variable         mpress equal press")
 
-        #MELT
+        # MELT
         if self.calc.melting_cycle:
             self.melt_structure(lmp)
 
         if not self.calc._fix_lattice:
-            #now assign correct temperature and equilibrate
+            # now assign correct temperature and equilibrate
             self.run_zero_pressure_equilibration(lmp)
 
-            #converge pressure
+            # converge pressure
             self.run_pressure_convergence(lmp)
         else:
             self.run_constrained_pressure_convergence(lmp)
 
-        #check melted error
+        # check melted error
         self.dump_current_snapshot(lmp, "traj.equilibration_stage1.dat")
         self.check_if_solidfied(lmp, "traj.equilibration_stage1.dat")
         self.dump_current_snapshot(lmp, "traj.equilibration_stage2.dat")
         lmp = ph.write_data(lmp, "conf.equilibration.data")
         lmp.close()
 
-
-
-
-
     def run_integration(self, iteration=1):
         """
         Run integration routine
@@ -179,55 +194,79 @@ class Liquid(cph.Phase):
         Run the integration routine where the initial and final systems are connected using
         the lambda parameter. See algorithm 4 in publication.
         """
-        lmp = ph.create_object(self.cores, self.simfolder, self.calc.md.timestep, 
-            self.calc.md.cmdargs, self.calc.md.init_commands)
+        lmp = ph.create_object(
+            self.cores,
+            self.simfolder,
+            self.calc.md.timestep,
+            self.calc.md.cmdargs,
+            self.calc.md.init_commands,
+        )
 
         # Adiabatic switching parameters.
         lmp.command("variable        li       equal   1.0")
         lmp.command("variable        lf       equal   0.0")
 
+        lmp.command(f"pair_style {self.calc._pair_style_with_options[0]}")
 
-        lmp.command(f'pair_style {self.calc._pair_style_with_options[0]}')
-
-        #read in the conf file
-        #conf = os.path.join(self.simfolder, "conf.equilibration.dump")
+        # read in the conf file
+        # conf = os.path.join(self.simfolder, "conf.equilibration.dump")
         conf = os.path.join(self.simfolder, "conf.equilibration.data")
         lmp = ph.read_data(lmp, conf)
 
-        #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]}')
+        # 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)
 
-        #remap the box to get the correct pressure
+        # remap the box to get the correct pressure
         lmp = ph.remap_box(lmp, self.lx, self.ly, self.lz)
 
-        
         lmp.command("fix              f1 all nve")
-        lmp.command("fix              f2 all langevin %f %f %f %d zero yes"%(self.calc._temperature, self.calc._temperature, self.calc.md.thermostat_damping[1], 
-                                        np.random.randint(1, 10000)))
-        lmp.command("run               %d"%self.calc.n_equilibration_steps)
+        lmp.command(
+            "fix              f2 all langevin %f %f %f %d zero yes"
+            % (
+                self.calc._temperature,
+                self.calc._temperature,
+                self.calc.md.thermostat_damping[1],
+                np.random.randint(1, 10000),
+            )
+        )
+        lmp.command("run               %d" % self.calc.n_equilibration_steps)
 
         lmp.command("unfix            f1")
         lmp.command("unfix            f2")
 
-        #---------------------------------------------------------------
+        # ---------------------------------------------------------------
         # FWD cycle
-        #---------------------------------------------------------------
+        # ---------------------------------------------------------------
 
         lmp.command("variable         flambda equal ramp(${li},${lf})")
         lmp.command("variable         blambda equal 1.0-v_flambda")
 
-        lmp.command("pair_style       hybrid/scaled v_flambda %s v_blambda ufm 7.5"%self.calc._pair_style_with_options[0])
+        lmp.command(
+            "pair_style       hybrid/scaled v_flambda %s v_blambda ufm %f"
+            % (self.calc._pair_style_with_options[0], self.ufm_cutoff)
+        )
 
-        pc =  self.calc.pair_coeff[0]
+        pc = self.calc.pair_coeff[0]
         pcraw = pc.split()
-        pcnew = " ".join([*pcraw[:2], *[self.calc._pair_style_names[0],], *pcraw[2:]])
-
-        lmp.command("pair_coeff       %s"%pcnew)
-        lmp.command("pair_coeff       * * ufm %f 1.5"%self.eps)
-
-        lmp.command("compute          c1 all pair %s"%self.calc._pair_style_names[0])
+        pcnew = " ".join(
+            [
+                *pcraw[:2],
+                *[
+                    self.calc._pair_style_names[0],
+                ],
+                *pcraw[2:],
+            ]
+        )
+
+        lmp.command("pair_coeff       %s" % pcnew)
+        lmp.command(
+            "pair_coeff       * * ufm %f %f"
+            % (self.eps, self.calc.uhlenbeck_ford_model.sigma)
+        )
+
+        lmp.command("compute          c1 all pair %s" % self.calc._pair_style_names[0])
         lmp.command("compute          c2 all pair ufm")
 
         lmp.command("variable         step equal step")
@@ -237,17 +276,29 @@ class Liquid(cph.Phase):
         lmp.command("thermo_style     custom step v_dU1 v_dU2")
         lmp.command("thermo           1000")
 
-
-        lmp.command("velocity         all create %f %d mom yes rot yes dist gaussian"%(self.calc._temperature, np.random.randint(1, 10000)))
+        lmp.command(
+            "velocity         all create %f %d mom yes rot yes dist gaussian"
+            % (self.calc._temperature, np.random.randint(1, 10000))
+        )
 
         lmp.command("fix              f1 all nve")
-        lmp.command("fix              f2 all langevin %f %f %f %d zero yes"%(self.calc._temperature, self.calc._temperature, self.calc.md.thermostat_damping[1], 
-                                        np.random.randint(1, 10000)))
+        lmp.command(
+            "fix              f2 all langevin %f %f %f %d zero yes"
+            % (
+                self.calc._temperature,
+                self.calc._temperature,
+                self.calc.md.thermostat_damping[1],
+                np.random.randint(1, 10000),
+            )
+        )
         lmp.command("compute          Tcm all temp/com")
         lmp.command("fix_modify       f2 temp Tcm")
 
-        lmp.command("fix              f3 all print 1 \"${dU1} ${dU2} ${flambda}\" screen no file forward_%d.dat"%iteration)
-        lmp.command("run               %d"%self.calc._n_switching_steps)
+        lmp.command(
+            'fix              f3 all print 1 "${dU1} ${dU2} ${flambda}" screen no file forward_%d.dat'
+            % iteration
+        )
+        lmp.command("run               %d" % self.calc._n_switching_steps)
 
         lmp.command("unfix            f1")
         lmp.command("unfix            f2")
@@ -255,39 +306,55 @@ class Liquid(cph.Phase):
         lmp.command("uncompute        c1")
         lmp.command("uncompute        c2")
 
-        #---------------------------------------------------------------
+        # ---------------------------------------------------------------
         # EQBRM cycle
-        #---------------------------------------------------------------
+        # ---------------------------------------------------------------
 
-        lmp.command("pair_style       ufm 7.5")
-        lmp.command("pair_coeff       * * %f 1.5"%self.eps)
+        lmp.command("pair_style       ufm %f" % self.ufm_cutoff)
+        lmp.command(
+            "pair_coeff       * * %f %f"
+            % (self.eps, self.calc.uhlenbeck_ford_model.sigma)
+        )
 
         lmp.command("thermo_style     custom step pe")
         lmp.command("thermo           1000")
 
         lmp.command("fix              f1 all nve")
-        lmp.command("fix              f2 all langevin %f %f %f %d zero yes"%(self.calc._temperature, self.calc._temperature, self.calc.md.thermostat_damping[1], 
-                                        np.random.randint(1, 10000)))
+        lmp.command(
+            "fix              f2 all langevin %f %f %f %d zero yes"
+            % (
+                self.calc._temperature,
+                self.calc._temperature,
+                self.calc.md.thermostat_damping[1],
+                np.random.randint(1, 10000),
+            )
+        )
         lmp.command("fix_modify       f2 temp Tcm")
 
-        lmp.command("run               %d"%self.calc.n_equilibration_steps)
+        lmp.command("run               %d" % self.calc.n_equilibration_steps)
 
         lmp.command("unfix            f1")
         lmp.command("unfix            f2")
 
-        #---------------------------------------------------------------
+        # ---------------------------------------------------------------
         # BKD cycle
-        #---------------------------------------------------------------
+        # ---------------------------------------------------------------
 
         lmp.command("variable         flambda equal ramp(${lf},${li})")
         lmp.command("variable         blambda equal 1.0-v_flambda")
 
-        lmp.command("pair_style       hybrid/scaled v_flambda %s v_blambda ufm 7.5"%self.calc._pair_style_with_options[0])
+        lmp.command(
+            "pair_style       hybrid/scaled v_flambda %s v_blambda ufm %f"
+            % (self.calc._pair_style_with_options[0], self.ufm_cutoff)
+        )
 
-        lmp.command("pair_coeff       %s"%pcnew)
-        lmp.command("pair_coeff       * * ufm %f 1.5"%self.eps)
+        lmp.command("pair_coeff       %s" % pcnew)
+        lmp.command(
+            "pair_coeff       * * ufm %f %f"
+            % (self.eps, self.calc.uhlenbeck_ford_model.sigma)
+        )
 
-        lmp.command("compute          c1 all pair %s"%self.calc._pair_style_names[0])
+        lmp.command("compute          c1 all pair %s" % self.calc._pair_style_names[0])
         lmp.command("compute          c2 all pair ufm")
 
         lmp.command("variable         step equal step")
@@ -298,22 +365,32 @@ class Liquid(cph.Phase):
         lmp.command("thermo           1000")
 
         lmp.command("fix              f1 all nve")
-        lmp.command("fix              f2 all langevin %f %f %f %d zero yes"%(self.calc._temperature, self.calc._temperature, self.calc.md.thermostat_damping[1], 
-                                        np.random.randint(1, 10000)))
+        lmp.command(
+            "fix              f2 all langevin %f %f %f %d zero yes"
+            % (
+                self.calc._temperature,
+                self.calc._temperature,
+                self.calc.md.thermostat_damping[1],
+                np.random.randint(1, 10000),
+            )
+        )
         lmp.command("fix_modify       f2 temp Tcm")
 
-        lmp.command("fix              f3 all print 1 \"${dU1} ${dU2} ${flambda}\" screen no file backward_%d.dat"%iteration)
-        lmp.command("run               %d"%self.calc._n_switching_steps)
+        lmp.command(
+            'fix              f3 all print 1 "${dU1} ${dU2} ${flambda}" screen no file backward_%d.dat'
+            % iteration
+        )
+        lmp.command("run               %d" % self.calc._n_switching_steps)
 
         lmp.command("unfix            f1")
         lmp.command("unfix            f2")
         lmp.command("unfix            f3")
         lmp.command("uncompute        c1")
         lmp.command("uncompute        c2")
-        
-        #close object
+
+        # close object
         lmp.close()
-    
+
     def thermodynamic_integration(self):
         """
         Calculate free energy after integration step
@@ -333,31 +410,35 @@ class Liquid(cph.Phase):
         """
         w, q, qerr = find_w(self.simfolder, self.calc, full=True, solid=False)
 
-        #TODO: Hardcoded UFM parameters - enable option to change
-        f1 = get_uhlenbeck_ford_fe(self.calc._temperature, 
-            self.rho, 50, 1.5)
-
-        #Get ideal gas fe
-        f2 = get_ideal_gas_fe(self.calc._temperature, 
-            self.rho, 
-            self.natoms, 
-            [val['mass'] for key, val in self.calc._element_dict.items()], 
-            [val['composition'] for key, val in self.calc._element_dict.items()])
-        
+        # TODO: Hardcoded UFM parameters - enable option to change
+        f1 = get_uhlenbeck_ford_fe(
+            self.calc._temperature,
+            self.rho,
+            self.calc.uhlenbeck_ford_model.p,
+            self.calc.uhlenbeck_ford_model.sigma,
+        )
+
+        # Get ideal gas fe
+        f2 = get_ideal_gas_fe(
+            self.calc._temperature,
+            self.rho,
+            self.natoms,
+            [val["mass"] for key, val in self.calc._element_dict.items()],
+            [val["composition"] for key, val in self.calc._element_dict.items()],
+        )
+
         self.ferr = qerr
         self.fref = f1
         self.fideal = f2
         self.w = w
 
-        #add pressure contribution if required
+        # add pressure contribution if required
         if self.calc._pressure != 0:
-            p = self.calc._pressure/(10000*160.21766208)
-            v = self.vol/self.natoms
-            self.pv = p*v
+            p = self.calc._pressure / (10000 * 160.21766208)
+            v = self.vol / self.natoms
+            self.pv = p * v
         else:
             self.pv = 0
 
-        #calculate final free energy
+        # calculate final free energy
         self.fe = self.fideal + self.fref - self.w + self.pv
-
-