Set up test

tests/PinnedH2O_3DOF/coords.in

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+O1  1   0.00    0.00    0.00  0
+H1  2   1.12    1.45    0.00  1
+H2  2   1.12    -1.45    0.00  1

tests/PinnedH2O_3DOF/mgmol.cfg

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+verbosity=1
+xcFunctional=PBE
+FDtype=Mehrstellen
+[Mesh]
+nx=64
+ny=64
+nz=64
+[Domain]
+ox=-6.
+oy=-6.
+oz=-6.
+lx=12.
+ly=12.
+lz=12.
+[Potentials]
+pseudopotential=pseudo.O_ONCV_PBE_SG15
+pseudopotential=pseudo.H_ONCV_PBE_SG15
+[Run]
+type=quench
+[Thermostat]
+type=Berendsen
+temperature=1000.
+relax_time=800.
+[Quench]
+max_steps=100
+atol=1.e-8
+[Orbitals]
+initial_type=Random
+initial_width=2.
+[Restart]
+output_level=4

tests/PinnedH2O_3DOF/test.py

@@ -0,0 +1,91 @@
+#!/usr/bin/env python
+import sys
+import os
+import subprocess
+import string
+
+print("Test PinnedH2O_3DOF...")
+
+nargs=len(sys.argv)
+
+mpicmd = sys.argv[1]+" "+sys.argv[2]+" "+sys.argv[3]
+for i in range(4,nargs-4):
+  mpicmd = mpicmd + " "+sys.argv[i]
+print("MPI run command: {}".format(mpicmd))
+
+exe = sys.argv[nargs-4]
+inp = sys.argv[nargs-3]
+coords = sys.argv[nargs-2]
+print("coordinates file: %s"%coords)
+
+#create links to potentials files
+dst1 = 'pseudo.O_ONCV_PBE_SG15'
+dst2 = 'pseudo.H_ONCV_PBE_SG15'
+src1 = sys.argv[nargs-1] + '/' + dst1
+src2 = sys.argv[nargs-1] + '/' + dst2
+
+if not os.path.exists(dst1):
+  print("Create link to %s"%dst1)
+  os.symlink(src1, dst1)
+if not os.path.exists(dst2):
+  print("Create link to %s"%dst2)
+  os.symlink(src2, dst2)
+
+#run
+command = "{} {} -c {} -i {}".format(mpicmd,exe,inp,coords)
+print("Run command: {}".format(command))
+output = subprocess.check_output(command,shell=True)
+lines=output.split(b'\n')
+
+#analyse output
+energies=[]
+for line in lines:
+  if line.count(b'%%'):
+    print(line)
+    words=line.split()
+    words=words[5].split(b',')[0]
+    energy = words.decode()
+  if line.count(b'achieved'):
+    energies.append(energy)
+
+flag=0
+forces=[]
+for line in lines:
+  if flag>0:
+    print(line)
+    words=line.split(b'    ')
+    forces.append(words[1].decode())
+    forces.append(words[2].decode())
+    forces.append(words[3].decode())
+    flag=flag-1
+  if line.count(b'Forces:'):
+    flag=2
+
+
+print("Check energies...")
+print( energies )
+if len(energies)<2:
+  print("Expected two converged energies")
+  sys.exit(1)
+
+tol = 1.e-6
+diff=eval(energies[1])-eval(energies[0])
+print(diff)
+if abs(diff)>tol:
+  print("Energies differ: {} vs {} !!!".format(energies[0],energies[1]))
+  sys.exit(1)
+
+print("Check forces...")
+print(forces)
+flag=0
+for i in range(6):
+  diff=eval(forces[i+6])-eval(forces[i])
+  print(diff)
+  if abs(diff)>1.e-3:
+    print("Forces difference larger than tol")
+    flag=1
+if flag>0:
+  sys.exit(1)
+
+print("Test SUCCESSFUL!")
+sys.exit(0)