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bug fix #650

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merged 2 commits into from
Feb 24, 2022
Merged

bug fix #650

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8d0ec24
pwscf gamma sampling; fix loc_frame conflict
Feb 23, 2022
c67a2ad
pwscf gamma sampling; fix the conflict between loc_frame descriptor a…
Feb 23, 2022
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13 changes: 8 additions & 5 deletions dpgen/generator/lib/pwscf.py
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Original file line number Diff line number Diff line change
Expand Up @@ -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

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2 changes: 2 additions & 0 deletions dpgen/generator/run.py
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Expand Up @@ -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)
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