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Use spins from cell instead of castep for UEP #80 #81

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merged 3 commits into from
Jun 9, 2023
Merged

Use spins from cell instead of castep for UEP #80 #81

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5f038af
Use spins from cell instead of castep for UEP #80
patrick-austin Apr 12, 2023
159b188
Set all spins to zero instead #80
patrick-austin May 12, 2023
1a52518
Move spin overwrite outside try block #80
patrick-austin Jun 9, 2023
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5 changes: 4 additions & 1 deletion pymuonsuite/calculate/uep/charged.py
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Original file line number Diff line number Diff line change
Expand Up @@ -76,6 +76,9 @@ def __init__(self, seedname, gw_fac=3, path=""):
self._elec_den = FMTReader(seedpath + ".den_fmt")
with silence_stdio():
self._struct = io.read(seedpath + ".castep")
# Set all spins to 0 rather than use the CASTEP results
spins = [0] * len(self._struct.positions)
self._struct.set_initial_magnetic_moments(spins)

ppots = parse_castep_ppots(seedpath + ".castep")

Expand All @@ -87,7 +90,7 @@ def __init__(self, seedname, gw_fac=3, path=""):
with silence_stdio():
cppot = io.read(seedpath + ".cell").calc.cell.species_pot.value
except IOError:
pass # If not available, ignore this
print(f"WARNING: cell file {seedpath}.cell not found")
if cppot is not None:
ppf = [lpp.split() for lpp in cppot.split("\n") if lpp]
for el, pppath in ppf:
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