gamma line calculation for bcc and fcc

dpgen/auto_test/Lammps.py

@@ -120,8 +120,8 @@ def make_input_file(self,
 
         # dumpfn(task_param, os.path.join(output_dir, 'task.json'), indent=4)
 
-        etol = 1e-12
-        ftol = 1e-6
+        etol = 0
+        ftol = 1e-10
         maxiter = 5000
         maxeval = 500000
         B0 = 70

dpgen/auto_test/common_prop.py

@@ -11,6 +11,7 @@
 from dpgen.auto_test.Interstitial import Interstitial
 from dpgen.auto_test.Surface import Surface
 from dpgen.auto_test.Vacancy import Vacancy
+from dpgen.auto_test.Gamma import Gamma
 from dpgen.auto_test.calculator import make_calculator
 from dpgen.dispatcher.Dispatcher import make_dispatcher
 from dpgen.dispatcher.Dispatcher import make_submission
@@ -19,21 +20,23 @@
 lammps_task_type = ['deepmd', 'meam', 'eam_fs', 'eam_alloy']
 
 
-def make_property_instance(paramters):
+def make_property_instance(parameters):
     """
     Make an instance of Property
     """
-    prop_type = paramters['type']
+    prop_type = parameters['type']
     if prop_type == 'eos':
-        return EOS(paramters)
+        return EOS(parameters)
     elif prop_type == 'elastic':
-        return Elastic(paramters)
+        return Elastic(parameters)
     elif prop_type == 'vacancy':
-        return Vacancy(paramters)
+        return Vacancy(parameters)
     elif prop_type == 'interstitial':
-        return Interstitial(paramters)
+        return Interstitial(parameters)
     elif prop_type == 'surface':
-        return Surface(paramters)
+        return Surface(parameters)
+    elif prop_type == 'gamma':
+        return Gamma(parameters)
     else:
         raise RuntimeError(f'unknown property type {prop_type}')
 

tests/auto_test/confs/hp-Mo/POSCAR

@@ -0,0 +1,13 @@
+Mo2                                     
+   1.0000000000000000     
+     3.1623672675177916   -0.0000000000000000   -0.0000000000000000
+    -0.0000000000000000    3.1623672675177916   -0.0000000000000000
+     0.0000000000000000    0.0000000000000000    3.1623672675177916
+   Mo
+     2
+Direct
+  0.0000000000000000  0.0000000000000000  0.0000000000000000
+  0.5000000000000000  0.5000000000000000  0.5000000000000000
+
+  0.00000000E+00  0.00000000E+00  0.00000000E+00
+  0.00000000E+00  0.00000000E+00  0.00000000E+00

tests/auto_test/confs/std-fcc/relaxation/relax_task/CONTCAR

@@ -0,0 +1,12 @@
+Mo4 
+1.0
+4.0028914311881421e+00 0.0000000000000000e+00 0.0000000000000000e+00 
+-3.3847683075468209e-17 4.0028914311881421e+00 0.0000000000000000e+00 
+-2.3607623963217771e-17 -2.9295144479997265e-17 4.0028914311881421e+00 
+Mo 
+4 
+Cartesian
+   4.0028914312    4.0028914312    4.0028914312
+   4.0028914312    2.0014457156    2.0014457156
+   2.0014457156    4.0028914312    2.0014457156
+   2.0014457156    2.0014457156    4.0028914312

tests/auto_test/equi/vasp/CONTCAR_Mo_bcc

@@ -0,0 +1,10 @@
+Mo2 
+1.0
+3.1617699325125632e+00 0.0000000000000000e+00 0.0000000000000000e+00 
+-2.9607253805968378e-17 3.1617699325125632e+00 0.0000000000000000e+00 
+-6.1517551630255350e-18 -4.3742379676789617e-17 3.1617699325125632e+00 
+Mo 
+2 
+Cartesian
+   0.0000000000    0.0000000000    0.0000000000
+   1.5808849663    1.5808849663    1.5808849663

tests/auto_test/output/gamma_00/POSCAR

@@ -0,0 +1 @@
+../relaxation/relax_task/CONTCAR

tests/auto_test/output/gamma_00/in.lammps

@@ -0,0 +1,38 @@
+clear
+units 	metal
+dimension	3
+boundary	p p p
+atom_style	atomic
+box         tilt large
+read_data   conf.lmp
+mass            1 95.940
+neigh_modify    every 1 delay 0 check no
+pair_style deepmd frozen_model.pb
+pair_coeff * *
+compute         mype all pe
+thermo          100
+thermo_style    custom step pe pxx pyy pzz pxy pxz pyz lx ly lz vol c_mype
+dump            1 all custom 100 dump.relax id type xs ys zs fx fy fz
+min_style       cg
+fix             1 all setforce 0 0 NULL
+minimize        0.000000e+00 1.000000e-10 5000 500000
+variable        N equal count(all)
+variable        V equal vol
+variable        E equal "c_mype"
+variable        tmplx equal lx
+variable        tmply equal ly
+variable        Pxx equal pxx
+variable        Pyy equal pyy
+variable        Pzz equal pzz
+variable        Pxy equal pxy
+variable        Pxz equal pxz
+variable        Pyz equal pyz
+variable        Epa equal ${E}/${N}
+variable        Vpa equal ${V}/${N}
+variable        AA equal (${tmplx}*${tmply})
+print "All done"
+print "Total number of atoms = ${N}"
+print "Final energy per atoms = ${Epa}"
+print "Final volume per atoms = ${Vpa}"
+print "Final Base area = ${AA}"
+print "Final Stress (xx yy zz xy xz yz) = ${Pxx} ${Pyy} ${Pzz} ${Pxy} ${Pxz} ${Pyz}"