bug fix (#650)

* pwscf gamma sampling; fix loc_frame conflict

* pwscf gamma sampling; fix the conflict between loc_frame descriptor and automatic sel label generation

Co-authored-by: Pinchen Xie <pinchenx@tigercpu.princeton.edu>

Author: salinelake

dpgen/generator/lib/pwscf.py

@@ -127,11 +127,14 @@ def _make_pwscf_04_kpoints(sys_data, kspacing):
     kpoints = [(np.ceil(2 * np.pi * np.linalg.norm(ii) / kspacing).astype(int))
                for ii in rcell]
     ret = ""
-    ret += "K_POINTS { automatic }\n"
-    for ii in range(3) :
-        ret += "%d " % kpoints[ii]
-    for ii in range(3) :
-        ret += "%d " % _kshift(kpoints[ii])
+    if kpoints == [1,1,1]:
+        ret += "K_POINTS gamma"
+    else:
+        ret += "K_POINTS { automatic }\n"
+        for ii in range(3) :
+            ret += "%d " % kpoints[ii]
+        for ii in range(3) :
+            ret += "%d " % _kshift(kpoints[ii])
     ret += "\n"
     return ret
 

dpgen/generator/run.py

@@ -389,6 +389,8 @@ def make_train (iter_index,
             if jinput['model']['descriptor']['type'] == 'hybrid':
                 for desc in jinput['model']['descriptor']['list']:
                     desc['seed'] = random.randrange(sys.maxsize) % (2**32)
+            elif jinput['model']['descriptor']['type'] == 'loc_frame':
+                pass
             else:
                 jinput['model']['descriptor']['seed'] = random.randrange(sys.maxsize) % (2**32)
             jinput['model']['fitting_net']['seed'] = random.randrange(sys.maxsize) % (2**32)