Working multi-element example

examples/pace/multi-elem/test_en.py

@@ -19,6 +19,8 @@ def run_struct(f):
     cmds = ["-screen", "none", "-log", "none"]
     lmp = lammps(cmdargs = cmds)
 
+    print("Made LAMMPS instance")
+
     def run_lammps(dgradflag):
 
         # simulation settings
@@ -68,8 +70,9 @@ def run_struct(f):
     nd = 91
 
     dgradflag = 0
+    
     run_lammps(dgradflag)
-
+    
     lmp_pace = lmp.numpy.extract_compute("pace", LMP_STYLE_GLOBAL, LMP_TYPE_ARRAY)
     print ('global shape',np.shape(lmp_pace))
     np.save('%s_chi_i.npy' % file_prefix,lmp_pace)
@@ -77,7 +80,6 @@ def run_struct(f):
     del lmp
     return None
 
-
 import glob
 for f in sorted(glob.glob('*.xyz')):
     print ('running %s' % f)