Merge pull request #5 from BaozCWJ/master

Update testcase and necessary comment of results
deepmodeling · Jun 24, 2019 · 92b33ea · 92b33ea
2 parents c2fdaf7 + fec8c9f
commit 92b33ea
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Showing 6 changed files with 15 additions and 4 deletions.
diff --git a/auto_test/cmpt_01_eos.py b/auto_test/cmpt_01_eos.py
@@ -12,6 +12,7 @@ def comput_lmp_eos(conf_dir, task_name) :
     conf_path = os.path.join(conf_path, task_name)
     vol_paths = glob.glob(os.path.join(conf_path, 'vol-*'))
     vol_paths.sort()
+    print('Vpa(A^3)\tEpA(eV)')
     for ii in vol_paths :
         log_lammps = os.path.join(ii, 'log.lammps')
         natoms, epa, vpa = lammps.get_nev(log_lammps)
@@ -24,6 +25,7 @@ def comput_vasp_eos(jdata, conf_dir) :
     conf_path = os.path.join(conf_path, 'vasp-k%.2f' % kspacing)
     vol_paths = glob.glob(os.path.join(conf_path, 'vol-*'))
     vol_paths.sort()
+    print('Vpa(A^3)\tEpA(eV)')
     for ii in vol_paths :
         outcar = os.path.join(ii, 'OUTCAR')
         natoms, epa, vpa = vasp.get_nev(outcar)

diff --git a/auto_test/cmpt_03_vacancy.py b/auto_test/cmpt_03_vacancy.py
@@ -46,6 +46,7 @@ def cmpt_vasp(jdata, conf_dir, supercell) :
     struct_path_list.sort()
     if len(struct_path_list) == 0:
         print("# cannot find results for conf %s supercell %s" % (conf_dir, supercell))
+    sys.stdout.write ("Structure: \tVac_E(eV)  E(eV) equi_E(eV)\n")
     for ii in struct_path_list :
         struct_poscar = os.path.join(ii, 'POSCAR')
         energy_shift = comput_e_shift(struct_poscar, 'vasp-k%.2f' % kspacing)
@@ -76,6 +77,7 @@ def cmpt_deepmd_lammps(jdata, conf_dir, supercell, task_name) :
     struct_path_list.sort()
     if len(struct_path_list) == 0:
         print("# cannot find results for conf %s supercell %s" % (conf_dir, supercell))
+    sys.stdout.write ("Structure: \tVac_E(eV)  E(eV) equi_E(eV)\n")
     for ii in struct_path_list :
         struct_poscar = os.path.join(ii, 'POSCAR')
         energy_shift = comput_e_shift(struct_poscar, task_name)

diff --git a/auto_test/cmpt_04_interstitial.py b/auto_test/cmpt_04_interstitial.py
@@ -37,6 +37,7 @@ def _cmpt_vasp(jdata, conf_dir, supercell, insert_ele) :
     struct_path_list.sort()
     if len(struct_path_list) == 0:
         print("# cannot find results for conf %s supercell %s" % (conf_dir, supercell))
+    sys.stdout.write ("Insert_ele-Struct: Inter_E(eV)\n")
     for ii in struct_path_list :
         structure_dir = os.path.basename(ii)
         outcar = os.path.join(ii, 'OUTCAR')
@@ -113,6 +114,7 @@ def _cmpt_deepmd_lammps(jdata, conf_dir, supercell, insert_ele, task_name) :
     struct_path_list.sort()
     if len(struct_path_list) == 0:
         print("# cannot find results for conf %s supercell %s" % (conf_dir, supercell))
+    sys.stdout.write ("Insert_ele-Struct: Inter_E(eV)  E(eV) equi_E(eV)\n")
     for ii in struct_path_list :
         structure_dir = os.path.basename(ii)
         lmp_log = os.path.join(ii, 'log.lammps')

diff --git a/auto_test/cmpt_05_surf.py b/auto_test/cmpt_05_surf.py
@@ -34,6 +34,7 @@ def cmpt_vasp(jdata, conf_dir, static = False) :
     struct_path_list.sort()
     if len(struct_path_list) == 0:
         print("# cannot find results for conf %s supercell %s" % (conf_dir, supercell))
+    sys.stdout.write ("Miller_Indices: \tSurf_E(J/m^2) EpA(eV) equi_EpA(eV)\n")
     for ii in struct_path_list :
         structure_dir = os.path.basename(ii)
         outcar = os.path.join(ii, 'OUTCAR')
@@ -63,6 +64,7 @@ def cmpt_deepmd_lammps(jdata, conf_dir, task_name, static = False) :
     struct_path_list.sort()
     if len(struct_path_list) == 0:
         print("# cannot find results for conf %s" % (conf_dir))
+    sys.stdout.write ("Miller_Indices: \tSurf_E(J/m^2) EpA(eV) equi_EpA(eV)\n")
     for ii in struct_path_list :
         structure_dir = os.path.basename(ii)
         lmp_log = os.path.join(ii, 'log.lammps')

diff --git a/auto_test/param.json b/auto_test/param.json
@@ -1,11 +1,11 @@
 {
     "_comment": "models",
     "potcar_map" : {
-	"Cu" : "/somewhere/POTCAR" 
+	"Cu" : "/somewhere/example/POTCAR" 
     },
-    "conf_dir":"the folder of configuration",
+    "conf_dir":"confs/Cu/mp-30",
     "task_type":"deepmd",
-    "task":"eos",
+    "task":"all",
 
     "vasp_params":	{
 	"ecut":		520,
@@ -16,7 +16,7 @@
 	"kpar":		1,
 	"_comment":	" that's all "
     },
-    "deepmd_model_dir":	"the folder of deepmd model",
+    "deepmd_model_dir":	"somewhere/example/Cu_pb",
     "deepmd_type_map":	[
 	"Cu"
     ],

diff --git a/auto_test/run.py b/auto_test/run.py
@@ -455,14 +455,17 @@ def cmpt_equi(task_type,jdata,mdata):
     #vasp
     if task_type=="vasp":
         vn, ve, vv = cmpt_00_equi.comput_vasp_nev(jdata, conf_dir, stable)
+        print('conf_dir:\t EpA(eV)  VpA(A^3)')
         print("%s\t %8.4f  %7.3f " % (conf_dir, ve, vv))
     #deepmd
     elif task_type=="deepmd":
         ln, le, lv = cmpt_00_equi.comput_lmp_nev(conf_dir, 'deepmd', stable)
+        print('conf_dir:\t EpA(eV)  VpA(A^3)')
         print("%s\t %8.4f  %7.3f " % (conf_dir, le, lv))
     #meam
     elif task_type=="meam":
         ln, le, lv = cmpt_00_equi.comput_lmp_nev(conf_dir, 'meam', stable)
+        print('conf_dir:\t EpA(eV)  VpA(A^3)')
         print("%s\t %8.4f  %7.3f " % (conf_dir, le, lv))
     else :
         raise RuntimeError ("unknow task %s, something wrong" % task_type)