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fixed typo in metadata name #109

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20 changes: 11 additions & 9 deletions qmpy/computing/scripts.py
Original file line number Diff line number Diff line change
Expand Up @@ -236,7 +236,7 @@ def relaxation(entry, xc_func="PBE", **kwargs):
entry.calculations[cnfg_name] = calc
calc.Co_lowspin = False
if "Co" in entry.comp:
calc.add_Co_spin("Co_highspin")
calc.add_co_spin("Co_highspin")
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# If converged, write results to disk and return calculation
if not calc.converged:
Expand Down Expand Up @@ -276,7 +276,7 @@ def relaxation(entry, xc_func="PBE", **kwargs):

entry.calculations[low_name] = calc
calc.Co_lowspin = True
calc.add_Co_spin("Co_lowspin")
calc.add_co_spin("Co_lowspin")
if not calc.converged:
calc.write()
return calc
Expand Down Expand Up @@ -351,13 +351,15 @@ def static(entry, xc_func="PBE", **kwargs):
calc = relaxation(entry, xc_func=xc_func, **kwargs)

# Special Case: Check whether relaxation is low-spin
if hasattr(calc, "Co_lowspin"):
use_lowspin = ( calc.Co_lowspin is True )
calc.add_Co_spin("Co_lowspin")
if "Co" in entry.comp:
if hasattr(calc, "Co_lowspin"):
use_lowspin = ( calc.Co_lowspin is True )
calc.add_co_spin("Co_lowspin")
else:
use_lowspin = False
calc.add_co_spin("Co_highspin")
else:
use_lowspin = False
if "Co" in entry.composition:
calc.add_Co_spin("Co_highspin")

if not calc.converged:
return calc
Expand Down Expand Up @@ -388,7 +390,7 @@ def static(entry, xc_func="PBE", **kwargs):
atom.magmom = 0.01

entry.calculations[low_name] = calc
calc.add_Co_spin("Co_lowspin")
calc.add_co_spin("Co_lowspin")

if not calc.converged:
calc.write()
Expand All @@ -415,7 +417,7 @@ def static(entry, xc_func="PBE", **kwargs):
atom.magmom = 5

entry.calculations[high_name] = calc
calc.add_Co_spin("Co_highspin")
calc.add_co_spin("Co_highspin")

if not calc.converged:
calc.write()
Expand Down